AICD-2.0.0/0000775000175000017500000000000013501730632011211 5ustar zehaozehaoAICD-2.0.0/AICD-extract.pl0000775000175000017500000004017113501725762013734 0ustar zehaozehao#!/usr/bin/perl ################ # # # AICD-extract # # # ################ sub sqr { return ( $_[0] * $_[0] ) ; } sub MakePDBFile { my @AtomSymbole = ( "Dummy", "H","He", "Li","Be","B","C","N","O","F","Ne", "Na","Mg","Al","Si","P","S","Cl","Ar", "K","Ca","Sc","Ti","V","Cr","Mn","Fe","Co","Ni","Cu","Zn","Ga","Ge","As","Se","Br","Kr", "Rb","Sr","Y","Zr","Nb","Mo","Tc","Ru","Rh","Pd","Ag","Cd","In","Sn","Sb","Te","I","Xe", "Cs","Ba", "La","Ce","Pr","Nd","Pm","Sm","Eu","Gd","Tb","Dy","Ho","Er","Tm","Yb","Lu", "Hf","Ta","W","Re","Os","Ir","Pt","Au","Hg","Tl","Pb","Bi","Po","At","Rn", "Fr","Ra", "Ac","Th","Pa","U","Np","Pu","Am","Cm","Bk","Cf","Es","Fm","Md","No","Lr" ) ; my %AtomRadius = ( "H" => 0.230,"He" => 0.700,"Li" => 0.680,"Be" => 0.350,"B" => 0.830,"C" => 0.680,"N" => 0.680, "O" => 0.680,"F" => 0.640,"Ne" => 0.700,"Na" => 0.970,"Mg" => 1.100,"Al" => 1.350,"Si" => 1.200, "P" => 0.750,"S" => 1.020,"Cl" => 0.990,"Ar" => 0.700,"K" => 1.330,"Ca" => 0.990,"Sc" => 1.440, "Ti" => 1.470,"V" => 1.330,"Cr" => 1.350,"Mn" => 1.350,"Fe" => 1.340,"Co" => 1.330,"Ni" => 1.500, "Cu" => 1.520,"Zn" => 1.450,"Ga" => 1.220,"Ge" => 1.170,"As" => 1.210,"Se" => 1.220,"Br" => 1.210, "Kr" => 1.910,"Rb" => 1.470,"Sr" => 1.120,"Y" => 1.780,"Zr" => 1.560,"Nb" => 1.480,"Mo" => 1.470, "Tc" => 1.350,"Ru" => 1.400,"Rh" => 1.450,"Pd" => 1.500,"Ag" => 1.590,"Cd" => 1.690,"In" => 1.630, "Sn" => 1.460,"Sb" => 1.460,"Te" => 1.470,"I" => 1.400,"Xe" => 1.980,"Cs" => 1.670,"Ba" => 1.340, "La" => 1.870,"Ce" => 1.830,"Pr" => 1.820,"Nd" => 1.810,"Pm" => 1.800,"Sm" => 1.800,"Eu" => 1.990, "Gd" => 1.790,"Tb" => 1.760,"Dy" => 1.750,"Ho" => 1.740,"Er" => 1.730,"Tm" => 1.720,"Yb" => 1.940, "Lu" => 1.720,"Hf" => 1.570,"Ta" => 1.430,"W" => 1.370,"Re" => 1.350,"Os" => 1.370,"Ir" => 1.320, "Pt" => 1.500,"Au" => 1.500,"Hg" => 1.700,"Tl" => 1.550,"Pb" => 1.540,"Bi" => 1.540,"Po" => 1.680, "At" => 0.700,"Rn" => 2.400,"Fr" => 2.000,"Ra" => 1.900,"Ac" => 1.880,"Th" => 1.790,"Pa" => 1.610, "U" => 1.580,"Np" => 1.550,"Pu" => 1.530,"Am" => 1.510,"Cm" => 0.000,"Bk" => 0.000,"Cf" => 0.000, "Es" => 0.000,"Fm" => 0.000,"Md" => 0.000,"No" => 0.000,"Lr" => 0.000 ) ; my $Ergebnis ; my $G98out = shift ; my $StandardOrientation = shift ; # g98-output (archive-entry) interpretieren # 1. aufteilen nach Leerzeilen (undef,undef,$Kommentar) = split /\n\n/,$G98out ; # 2. Geometrie aufteilen nach einzelnen Zeilen $StandardOrientation =~ s/ */ /g ; @GeoZeilen = split /\n/,$StandardOrientation ; # 3. erste Zeile verwerfen, fr alle anderen Zeilen: aufteilen nach Atomsymbol und Koordinaten for ($Index = 0; $Index <= $#GeoZeilen; $Index++) { (undef,undef,$AtomSymbol[$Index],undef,$X[$Index],$Y[$Index],$Z[$Index]) = split / /,$GeoZeilen[$Index] ; $AtomSymbol[$Index] = $AtomSymbole[$AtomSymbol[$Index]] ; } # Header schreiben $Ergebnis = "HEADER PROTEIN\nCOMPND $Kommentar \nAUTHOR AICD-extract\n" ; # Atomkoordinaten schreiben for ($Index = 0; $Index <= $#GeoZeilen; $Index++) { $Ergebnis = $Ergebnis . sprintf "ATOM %4d %-4sUNK 1 %9.3f%8.3f%8.3f 1.00 0.00 \n", $Index+1,$AtomSymbol[$Index],$X[$Index],$Y[$Index],$Z[$Index] ; } # Bindungen ermitteln for ($Index = 0; $Index <= $#GeoZeilen; $Index++) { # $Connections: reset $Connections = "" ; for ($Index2 = 0; $Index2 <= $#GeoZeilen; $Index2++) { if (($Index != $Index2) and (sqr ($X[$Index]-$X[$Index2]) + sqr ($Y[$Index]-$Y[$Index2]) + sqr ($Z[$Index]-$Z[$Index2]) < sqr ($AtomRadius{$AtomSymbol[$Index]} + $AtomRadius{$AtomSymbol[$Index2]} + 0.45))) { $Connections = $Connections . sprintf "%5d",$Index2+1 ; } } # Wenn Bindungen gefunden wurden, dann bitte ausgeben if (length ($Connections) != 0) { $Ergebnis = $Ergebnis . sprintf "CONECT%5d$Connections\n",$Index+1 ; } } # footer schreiben $Ergebnis = $Ergebnis . sprintf "MASTER 0 0 0 0 0 0 0 0 %4d 0 %4d 0\n",$#GeoZeilen+1,$#GeoZeilen+1 ; $Ergebnis = $Ergebnis . "END\n" ; return ($Ergebnis) ; } # Gitterpunkte aus Gaussian output extrahieren und in Raw-Datei schreiben. # Aufrufparameter: # $1: Handle des Inputfiles (Gaussian output) # $2: Handle des ICD-Files (ICD-Raw File) # $3: Handle des modifizierten Gaussian Logfiles # # extrahiert aus dem Gaussian output die ICD-Tensoren und schreibt sie in # eine ICD-Raw-Datei. Jede Zeile enthlt die Koordinaten eines Gitterpunkts # und die dazugehrigen Tensorwerte. # # x y z Txx Txy Txz Tyx Tyy Tyz Tzx Tzy Tzz \n sub Extrahiere_Gitterpunkte { my $TENSORFILE = shift; my $ICDFILE = shift; my $LOGFILE = shift; my @ICDZeilen = () ; my $Index = 0 ; my $substate = 1 ; print "Extrahiere_Gitterpunkte\n"; while (<$TENSORFILE>) { # Wenn der Bereich mit den Stromdichtedaten aufhrt, dann nach Zustand 1 wechseln if (/^ Magnetic properties \(CSGT method\)/) { print "Magnetic properties found"; # Alle gesammelten Zeilen in ICDFILE schreiben print ICDFILE @ICDZeilen ; @ICDZeilen = () ; print LOGFILE ; return ; } # Wenn Gitterpunkte folgt: substate 1 elsif (/^ Gitterpunkte:/) { # print "Gitterpunkte found\n"; # Alle gesammelten Zeilen in ICDFILE schreiben print ICDFILE @ICDZeilen ; # print "Index = $Index"; @ICDZeilen = () ; $substate = 1 ; $Index = 0 ; } # Wenn die erste Spalte der Tensoren folgt: substate 2 elsif (/^ Stromdichtetensor, II= *1/) { #print "Stromdichtetensor 1 found"; $substate = 2 ; $Index = 0 ; } # Wenn die zweite Spalte der Tensoren folgt: substate 3 elsif (/^ Stromdichtetensor, II= *2/) { #print "Stromdichtetensor 2 found"; $substate = 3 ; $Index = 0 ; } # Wenn die dritte Spalte der Tensoren folgt: substate 4 elsif (/^ Stromdichtetensor, II= *3/) { #print "Stromdichtetensor 3 found"; $substate = 4 ; $Index = 0 ; } else { # D durch E ersetzen in Real Zahl s/D/E/g ; # Zeile parsen: {int Index, (float x, float y, float z)} if (/^ *[0-9]* *([-0]*\.[0-9]*E[+-][0-9]*) *([-0]*\.[0-9]*E[+-][0-9]*) *([-0]*\.[0-9]*E[+-][0-9]*)$/) { #print "Line matches "; if ($substate == 1) { $ICDZeilen [$Index] = "$1 $2 $3" ; $Index++ ; } elsif ($substate != 4) { $ICDZeilen [$Index] = $ICDZeilen [$Index] . " $1 $2 $3" ; $Index++ ; } else { $ICDZeilen [$Index] = $ICDZeilen [$Index] . " $1 $2 $3\n" ; $Index++ ; } } } } # print "ICDFILE: $Index Lines"; print ICDFILE @ICDZeilen ; @ICDZeilen = () ; } sub Extraktion { my $Handle ; my $basename ; my $state = 0 ; my $substate = 1 ; my $linecount = 10 ; my $job = 1 ; my $archiveentry = "" ; my $aicd_filename = "" ; my @ICDZeilen = () ; my $Index = 0 ; my $StandardOrientation ; # Parameter: Dateihandle, basename $Handle = shift ; $basename = shift ; $basename =~ s/\.log$|\.out$// ; # output-Dateien ffnen open (LOGFILE,"> $basename.$job.log") or die ("Die Datei \"$basename.$job.log\" kann nicht zum Schreiben geffnet werden: \n$!") ; open (PDBFILE,"> $basename.$job.pdb") or die ("Die Datei \"$basename.$job.pdb\" kann nicht zum Schreiben geffnet werden: \n$!") ; open (ICDFILE,"> $basename.$job.icd-raw") or die ("Die Datei \"$basename.$job.icd-raw\" kann nicht zum Schreiben geffnet werden: \n$!") ; # Alle Zeilen der Reihe nach einlesen while (<$Handle>) { # Zustand 0: nur in LOGFILE schreiben; nach 10 Zeilen Sprung in Zustand 1 # Dieser Zustand ist nur am Beginn der Datei aktiv und dient dazu # die erste "Initial command" Zeile zu berlesen, die einen neuen Job # ankndigt. if ($state == 0) { sub state0 {return 0; } # print "\nIn state 0: skimming leading lines."; print LOGFILE ; if ($linecount-- == 0) { $state = 1 ; } } # Zustand 1: nur in LOGFILE schreiben; Sprung in Zustand 2, 3 und 4 mglich elsif ($state == 1) { sub state1 {return 1; } # print "\nState 1: nur in LOGFILE schreiben"; # Wenn ein neuer job beginnt, dann werden neue output-files erzeugt; Zustand bleibt 1 if (/^ Initial command:/) { # print "state 1: Anfang eines neuen Jobs"; close (ICDFILE) ; close (PDBFILE) ; close (LOGFILE) ; $job++ ; open (LOGFILE,"> $basename.$job.log") or die ("Die Datei \"$basename.$job.log\" kann nicht zum Schreiben geffnet werden: \n$!") ; open (PDBFILE,"> $basename.$job.pdb") or die ("Die Datei \"$basename.$job.pdb\" kann nicht zum Schreiben geffnet werden: \n$!") ; open (ICDFILE,"> $basename.$job.icd-raw") or die ("Die Datei \"$basename.$job.icd-raw\" kann nicht zum Schreiben geffnet werden: \n$!") ; print LOGFILE ; } elsif (/^ Writing AICD.*?file "(.*)"/) { $aicd_filename = $1 ; print "Separate AICD-output in file: ", $aicd_filename, "\n"; print LOGFILE; open (TENSORFILE, $aicd_filename) or die ("Die Datei \"$aicd_filename\" kann nicht zum Lesen geffnet werden: \n$!"); Extrahiere_Gitterpunkte (TENSORFILE, ICDFILE, LOGFILE); close TENSORFILE; } # Wenn der Bereich mit den Stromdichtedaten anfngt, dann nach Zustand 2 wechseln elsif (/^ Gitterpunkte:/) { # print "Gitterpunkte found"; $state = 2 ; $substate = 1 ; $Index = 0 ; } # Wenn der archive-entry anfngt, dann nach Zustand 3 wechseln # following line changed by F.K. for compatibility reasons with other # gaussian installations # elsif (/^ 1\\1\\GINC-/) elsif (/^ 1\\1\\/) { # print "archive entry found"; print LOGFILE ; $state = 3 ; chomp ; s/^ // ; $archiveentry = $_ ; } # Wenn eine Standard Orientation anfngt, dann nach Zustand 4 wechseln elsif (/$Standard_Orientation_Keyword/) { # print "Standard Orientation found"; print LOGFILE ; $state = 4 ; $substate = 4 ; $StandardOrientation = "" ; } # Wenn kein Muster erkannt worden ist, wird einfach weiter in LOGFILE geschrieben else { print LOGFILE ; } } # Zustand 2: bestimmte Zeilen in LOGFILE schreiben, andere Zeilen in ICDFile schreiben # Sprung in Zustand 1 mglich elsif ($state == 2) { sub state2 {return 2; } # print "\nIn state 2: separate log / icd"; # Wenn der Bereich mit den Stromdichtedaten aufhrt, dann nach Zustand 1 wechseln if (/^ Magnetic properties \(CSGT method\)/) { # print "Magnetic properties found"; # Alle gesammelten Zeilen in ICDFILE schreiben print ICDFILE @ICDZeilen ; @ICDZeilen = () ; print LOGFILE ; $state = 1 ; } # Wenn der Text "Integrating Atom" folgt, dann nur in LOGFILE schreiben elsif (/^ Integrating Atom/) { # print "Integrating Atom found."; print LOGFILE ; } # Wenn Gitterpunkte folgt: substate 1 elsif (/^ Gitterpunkte:/) { # print "Gitterpunkte in state 2 found"; # Alle gesammelten Zeilen in ICDFILE schreiben print ICDFILE @ICDZeilen ; @ICDZeilen = () ; $substate = 1 ; $Index = 0 ; } # Wenn die erste Spalte der Tensoren folgt: substate 2 elsif (/^ Stromdichtetensor, II= *1/) { # print "Stromdichtetensor 1 found"; $substate = 2 ; $Index = 0 ; } # Wenn die zweite Spalte der Tensoren folgt: substate 3 elsif (/^ Stromdichtetensor, II= *2/) { # print "Stromdichtetensor 2 found"; $substate = 3 ; $Index = 0 ; } # Wenn die dritte Spalte der Tensoren folgt: substate 4 elsif (/^ Stromdichtetensor, II= *3/) { # print "Stromdichtetensor 3 found"; $substate = 4 ; $Index = 0 ; } else { # D durch E ersetzen in Real Zahl s/D/E/g ; # auf Daten-Muster testen # altes Datenmuster rechnet mit 4 Chars vor erster Zahl und # scheitert an neuem g03 Format. Neues Datenmuster parst # Leerstellen + unsigned Integer vor den Real Values. (F.K.) # if (/^[0-9 ][0-9 ][0-9 ][0-9 ]([- ][-0 ]\.[0-9]*E[+-][0-9]*)([- ][-0 ]\.[0-9]*E[+-][0-9]*)([- ][-0 ]\.[0-9]*E[+-][0-9]*)$/) if (/^ *[0-9]*([- ][-0 ]\.[0-9]*E[+-][0-9]*)([- ][-0 ]\.[0-9]*E[+-][0-9]*)([- ][-0 ]\.[0-9]*E[+-][0-9]*)$/) { if ($substate == 1) { $ICDZeilen [$Index] = "$1 $2 $3" ; $Index++ ; } elsif ($substate != 4) { $ICDZeilen [$Index] = $ICDZeilen [$Index] . " $1 $2 $3" ; $Index++ ; } else { $ICDZeilen [$Index] = $ICDZeilen [$Index] . " $1 $2 $3\n" ; $Index++ ; } } } } # Zustand 3: in LOGFILE schreiben und in PDBFile schreiben # Sprung in Zustand 1 mglich elsif ($state == 3) { sub state3 {return 3; } # print "\nIn state 3: write pdb"; print LOGFILE ; chomp ; s/^ // ; $archiveentry = $archiveentry . $_ ; # Wenn der archive-entry aufhrt, dann nach Zustand 1 wechseln if ($archiveentry =~ /\\\@$/) { $archiveentry =~ s/\\/\n/g ; $archiveentry = MakePDBFile ($archiveentry,$StandardOrientation) ; print PDBFILE $archiveentry ; $state = 1 ; } } # Zustand 4: in LOGFILE schreiben und Standard Orientation merken # Sprung in Zustand 1 mglich elsif ($state == 4) { sub state4 {return 4; } # print "\nIn state 4: recover standard orientation"; print LOGFILE ; if ($substate > 0) { # count down substates to read over table header $substate-- ; } else { # Wenn die standard orientation aufhrt, dann nach Zustand 1 wechseln if (/^ ----/) { $state = 1 ; } else { $StandardOrientation = $StandardOrientation . $_ ; } } } } # print "\n"; # output-Dateien schlieen close (ICDFILE) ; close (PDBFILE) ; close (LOGFILE) ; } ############ # # # Haupteil # # # ############ $Standard_Orientation_Keyword = "Standard orientation:"; if (not @ARGV) { print " Zweck: Extraktion der induzierten Stromdichte (ICD) aus einem oder mehreren Gaussian98-log-files. Dieses Script liest die angegebenen Dateien oder, falls \"-\" angegeben ist, von STDIN. die Option -nostd liest die Geometrie aus der ursprnglichen Z-Matrix (fr IOP=(2/15=1)) Es werden Dateien mit den Extensionen .icd-raw (beinhalten die Stromdichte-Tensoren) und .pdb (beinhalten die Mole- klgeometrie) erzeugt. Die Gaussian98-log-files werden ohne die Stromdichte-Daten neu geschrieben. Aufruf: $0 {-nostd} input-file(s) | - " ; } else { ARGUMENT: while (@ARGV) { # ersten Dateinamen ermitteln $Dateiname = shift @ARGV ; # entweder ffnen oder von STDIN lesen if ($Dateiname eq "-") { # Lesen von STDIN $Handle = \*STDIN ; $BitteSchliessen = 0 ; $Dateiname = "AICD" ; } elsif ($Dateiname eq "-nostd") { $Standard_Orientation_Keyword = "Z-Matrix orientation:"; next ARGUMENT; } else { # Lesen aus den angegebenen Dateien open (DATEIHANDLE,$Dateiname) or die ("Die Datei \"$Dateiname\" kann nicht zum Lesen geffnet werden: \n$!") ; $Handle = \*DATEIHANDLE ; $BitteSchliessen = 1 ; } # aus Datei "$Dateiname" lesen und weitere Dateien schreiben Extraktion ($Handle,$Dateiname) ; # Datei wieder schlieen if ($BitteSchliessen) { close ($Handle) ; } } } AICD-2.0.0/AICD-smooth_isosurface0000775000175000017500000017765012536657610015424 0ustar zehaozehaoELF>0$@@h@8@@@@@@@@@@ ``  ` `@@DDPtd@@$$Qtd/lib64/ld-linux-x86-64.so.2GNUGNUp wJmkC0\  CEFGIKLPSTUWTqdT%m CɁ ҞpyIk)ELP v0LЍY@mP~s:I?N?SLt Cx 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der StromdichteDieses Programm generiert aus dem Output von AICD-remap eininclude-file, das die Informationen fuer eine Isooberflaecheund fuer die sich auf dieser Oberflaeche befindenden Stromdichte-Die Isooberflaeche wird durch ein Limit und die Art der skalarenGroesse, die dargestellt werden soll, bestimmt. Es kann die Iso-tropie der Stromdichte, die Anisotropie der Stromdichte und derBetrag der Stromdichtevektoren bei einem gegebenen Magnetfeldals skalare Groesse verwendet werden.Aufruf: AICD-smooth_isosurface limit Magnetfeld Isooberflche input-file(s)Limit: Grenzwert der IsooberflaecheMagnetfeld: Hierfuer muessen drei Werte angegeben werden. Diese werden als X-, Y- und Z-Komponente des MagnetfeldvektorsIsooberflche: Drei verschiedene Schluesselwoerter bestimmen, welche skalare Groesse fuer die Isooberflaeche verwendet wird: ICD : Betrag der Stromdichtevektoren Iso : Isotropie der Stromdichte Aniso : Anisotropie der Stromdichte(Spalten == 1) && (Zeilen == 3)(Spalten == 1) && (Faktor.Spalten == 1) && (Zeilen == Faktor.Zeilen)(Spalten == Summand.Spalten) && (Zeilen == Summand.Zeilen)(ZeilenIndex >= 0) && (ZeilenIndex < Zeilen)(Spalten == 3) && (Zeilen == 3)(Spalten == 1) && (Faktor.Spalten == 1) && (Zeilen == Faktor.Zeilen) && (Zeilen == 3)AnzahlGitterpunkte == Max.x()*Max.y()*Max.z() in die Isooberflche hinein (Dreiecke werden generiert. Bitte warten.Neuberechnen der Normalen. Bitte warten.Povray-input wird geschrieben. Bitte warten.{ cylinder { < 0,0.1,0 >,< 0.44096,0.1,0 >,0.0304 pigment { Green }} cone { < 0.44096,0.1,0 >,0.0608,< 0.52918,0.1,0 >,0 pigment { Red }} { ttf "timrom.ttf" "entspricht ist keine zulssige Angabe fr den ParameterIsooberflche. Es wird Isooberflche = Aniso angenommen.vektoren enthaelt.Output: input-file.inc verwendet.matrix.h <= Isotropie <= <= Anisotropie <= <= X <= <= Y <= <= Z <= * Grenzen:Spalten == Faktor.ZeilenAICD-smooth_isosurface.cpp smooth_triangle { Entartetes Dreieck: Hier stimmt was nicht: L: Differenz: P.A: P.B: Schaftlnge: Pfeilspitzenlaenge: cylinder { ,0.0104 pigment { Green }} cone { ,0.0208,,0 pigment { Red }} // Lnge: Entarteter Zylinder: Entarteter Kegel: Spalten == ZeilenPunkte auf der IsooberflcheZ = AnzahlRichtungen > 0Es wurden Pfeile generiert.Davon zeigen %).Mittelwert der Pfeillnge: Pfeilstatistik: %#declare Legende=union text" 1, 0 pigment { color Black } scale 0.33 translate < 0.7,0,0 > }#declare Isooberflaeche =mesh#declare Pfeile =Bildgrenzen:ICDIsoAntiSymmAnisoFullAniso. Input-file: #declare Magnetfeldvektor={ cylinder { < >,< >,0.15 } cone { < >,0.3,< >,0.0 }#declare Aufrufzeile={ ttf "timrom.ttf" "d@d@d@d@e@T Matrix::z() const [with T = float]T Matrix::y() const [with T = float]T Matrix::x() const [with T = float]void KartNetz::SchreibePov(std::ostream&, float, Matrix, IsooberflaechenArt)T Matrix::Anisotropie() const [with T = float]T* Matrix::operator[](int) const [with T = float]T Matrix::AntisymmetricAnisotropy() const [with T = float]T Matrix::FullAnisotropy() const [with T = float]T Matrix::Isotropie() const [with T = float]T* Matrix::operator[](int) const [with T = int]Matrix Matrix::operator*(const Matrix&) const [with T = float]T Matrix::Laenge() const [with T = float]T Matrix::SkalarProdukt(const Matrix&) const [with T = float]Matrix& Matrix::operator+=(const Matrix&) [with T = float]Matrix Matrix::KreuzProdukt(const Matrix&) const [with T = float]T Matrix::x() const [with T = int]T Matrix::y() const [with T = int]T Matrix::z() const [with T = int]KartNetz::KartNetz(std::istream&) @@б@`0@6MatrixIfE`@д@@`p@6MatrixIiE?@v~)x?~*>B y? A@??{Gz?OU?-C6*?@;$CHHH`HxIIJJ(LXLL8MNNN(OxOOPQPRxS T( VX W HZP u X ȷ 80xPpH(hX(H8Ppxx(8XXx8x (8 x h X8 X ( H x HX0zPRx#@ $E< F4THF4lpF{Fz@G 8GD(I&D];D] A  ;D] A , :D\ A L@De A l_DA A 8DZ A 9D[ A $`HIQN@W9D[ A H"AZ E A,4>BDD pAB$d{MI G K RpzPLRx#@ $$XIt@MG a A $GAG@xAX,`AL<`@BED A(Dpq (D ABBA $i@MI@ A ,@ADDPc DAA ,Dh@HRD0b A (Ab4QN BT8l@ALGAV$ AQ0s AM G.AlG2ApLhBBA A(G@[ (A ABBB   (A ABBA dGMN0k G G9AwDG@BGJ D(A0Dp 0A(A BBBA <LH@BBD D(D0 (D ABBA $,IHS0 E <hJ@BED D(D0 (A ABBA $x @MI@N A ,@MV0c J $LOD@AG g AE <BEE A(A0} (A BBEA LTXBBB B(A0D8Gp* 8A0A(B BBBH LJBBE E(A0A8GPu 8D0A(B BBBA HD Q "D Q ,4(BDD W ABA T P@BBE E(D0D8J 8A0A(B BBBF `(D M $pcAG l AA ,dhIn@IMV@ A TJ@BJF F(E0D8Di 8D0A(B BBBA L0LZ@BBE B(A0A8G` 8A0A(B BBBA L<@BEB B(A0A8GP 8A0A(B BBBA TMV@BBB B(A0A8G@ 8A0A(B BBBE THJ@BBE B(D0D8G 8A0A(B BBBA T<hP@BGB B(A0A8Of 8A0A(B BBBB Lx1\@BBE B(A0A8G18A0A(B BBBT$@BBB E(A0A8G 8C0A(B BBBI zRx ($4 Q_@FR 6D#R 2Vd [r".>c$ZGrnk !,es%6J]K}5JI 4C, \{)3CSx}'4225555333 3 3 2 2 20/////.62154"3"4"y5%4&2&4'3'0(3(0(5)1)2*1*/1aT>Scg}6Hgr        2?v  ,, ++--+! $%%%%%%& &+&+&(' -./U3R7Q8Q9T9Q:T:U;T;T<,T<T>T?T?S@T@RATARB,TBTDTDTDTETFRGTGRH,THQJTJSJSJSKTKTKTLSNTNTNTOTOTOSO>TPTPTQQV UWYXZXZXZYYY_YYZZZUbc2$**++*******$%%%%% % & & . . . . . . ;///B/0000600111011/, - ,!"+."0#/#.$$-@)@   @ 8@o`@X @@ `@H@ o@oo@ `& @6 @F @V @f @v @ @ @ @ @ @ @ @ @!@!@&!@6!@F!@V!@f!@v!@!@!@!@!@!@!@!@!@"@"@&"@6"@F"@V"@f"@v"@"@"@"@"@"@"@"@"@#@#@&#@6#@F#@V#@f#@v#@#@#@#@#@#@#@#@#@$@$@&$@GCC: (GNU) 4.4.4 20100726 (Red Hat 4.4.4-13)GCC: (GNU) 4.4.5 20110214 (Red Hat 4.4.5-6).shstrtab.interp.note.ABI-tag.note.gnu.build-id.gnu.hash.dynsym.dynstr.gnu.version.gnu.version_r.rela.dyn.rela.plt.init.text.fini.rodata.eh_frame_hdr.eh_frame.gcc_except_table.ctors.dtors.jcr.dynamic.got.got.plt.data.bss.comment @@ !<@<$4o`@`> @@FX @X No@[o@jH@Ht@ ~@y @ 0$@0$8@8`@` @$@@@4 t@tz``` ` `` ` ` h 0 YeAICD-2.0.0/OBSOLETE_gaussian_patch/0000775000175000017500000000000012664120054015476 5ustar zehaozehaoAICD-2.0.0/OBSOLETE_gaussian_patch/USAGE.TXT0000775000175000017500000001274112173551304016754 0ustar zehaozehao AICD - Anisotropy of the induced current density NAME AICD-2.0.0 SYNOPSIS AICD {OPTION}... ... DESCRIPTION The AICD script is the front end Skript for the AICD programs, which calculate and visualize the Anisotropy of the induced current density (AICD) from patched Gaussian NMR calculation log files. with n = integer number r = floating point number s = String -h, --help: display short help --longhelp: display this help -o r: Optimization limit (0.015) -l r: Limit (Isovalue) (0.026) -b r r r: Magnetic field (0 0 1) -i s: scalar property to be plotted (Aniso), possible values: Aniso = Anisotropy (symmetric contribution) AntiSymmAniso = Anisotropy (antisymmetric contribution) FullAniso = Anisotropy (symmetric and antisymmetric contribution) Iso = Isotropie ICD = Betrag der Stromdichte -ia: same as -i Aniso -ii: same as -i Iso -ic: same as -i ICD -p n: Number of points of cartesian grid (40000) -r file: File used as Povray-Template ($AICD_BaseDir/povray-AICD-templates/RenderMich-3.pov) -a n n n: Atoms used for geometry adaption (1 2 3) -ini file: PovRay ini file ($AICD_BaseDir/povray-AICD-templates/AICD-pov.ini) -nc: make no cube -pov: Produce Povray input files -classic: Classic Filenames for Povrayfiles. Only for backwardcompatibility in existing scripts that do postprocessing on the Povray Files. -runpov: PovRay direkt starten -s: smoothly graphical representation -c: copy povray files, obsolete for backwardcompatibility only -k: keep; Don't delete PovRay files (default) -nk: nokeep; delete Povray Files. New command line parameter introduced to be able to change the default behaviour of the -k option without breaking -res n n: Resolution x and resolution y of povrayed image. -rot: Rotation vector in povray files -cam x y z: camera position -nostd: Read Gaussian Log File without 'Standard Orientation' for use of IOP=(2/15=1) keyword -m n: molecule view in povray output -m 1: single view, surface only -m 2: single view, surface and magnetic density vectors -m 3: multi view, surface only -m 4: multi view, surface and magnetic density vectors -sphere ox oy oz radius: only shows the povray Isosurface within the sphere with the origin (ox, oy, oz) and the radius radius -plane ox oy oz nx ny nz: cuts the povray isosurface along the plane given by the point (ox, oy, oz) and the normal vector (nx, ny, nz) Hint: Using the -b vector makes sense here most of the times. -minarrow length: deletes all povray magnetic density vectors shorter than length. Useful too visualize areas with very weak induced current densities -maxarrow length: deletes all povray magnetic density vectors longer than length. These seem to be artifacts of the numerical solution. -bt thickness: relative thickness of the povray bonds Gaussian Input File: Gaussian Input Files must contain the keyword NMR=CSGT and Gaussian must be patched to obtain AICD processable files. You can process only certain orbitals if you define them in a list following the geometry definition. % ..... # NMR=CSGT ...... title .... charge multiplicity geometry definition orbitalnrfrom orbitalnrto . . . . the orbitals are given in ranges, for example 2 4 5 10 Files: The command AICD outputfile (note AICD not ACID !!!) will produce the following outputfiles: output.log or output.out (current density part of output is cut off to normal size output) output.icd (current density part of output, binary) output.pdb (pdb file of standard orientation) output.icd40000 (tensors projected onto cartesian grid, 40000 is the default number of points) output.icd40000.cub (cub file, format suitable for Gaussview) the following files are generated only if parameter -pov is used: xxx_Molekuel.pov xxx_RenderMich.pov xxx_Molekuel.inc xxx_Isoober.inc xxx_Rotate.inc where xxx_ describes the parameters used for raytracing. Example: typical AICD input line: AICD -p 80000 -runpov -k -s -b 0 1 0 -l 0.015 -m 4 outputfile -p 80000 points -runpov make pov files and raytrace using povray -s smooth -b 0 1 0 magnetic field parallel to y axis (standard always z-axis) -l 0.015 extend cub file to fit a plot with isosurface value 0.015 -m 4 plot the isosurface from 6 different views (x, -x, y, -y, z, -z) outputfile output from modified Gaussian98 with NMR=CSGT AICD-2.0.0/OBSOLETE_gaussian_patch/INSTALL.TXT0000775000175000017500000000757311215743000017215 0ustar zehaozehaoDEPENDENCIES: AICD is designed to run on Linux PC Systems. The distributed version is tested on SuSE Linux 9.0 (www.suse.de) and cygwin (www.cygwin.com). Compilation of AICD requires the Gnu C++ Compiler 3.2 and the GNU make utility 3.79. AICD uses PovChem v1.0 (from www.chemicalgraphics.com/paul/Distribution.html) to generate povray input of the molecules to which the AICD isovalues are added. Sourcecode of Povchem 1.0 is delivered and compiled in a subdirectory of AICD. Before you can start installing the AICD-patch, you need to make sure you have the following programs properly installed on your *nix System: basename, cat, echo, expr, gzip, ksh /or bash ls, mv, cp, rm test, tr, uniq, wc, grep, sed, gcc 3.2 or better including libstdc++ perl 5.0, povray 3.1 or better OVERVIEW: 1. make and install the AICD programs in a separate directory, usually /usr/local/AICD-1.5 and add a link to the AICD script into an executable directory. 2. Patch l1002.F of your Gaussian installation and recompile l1002.exe. Note that sourcecode is usually only delivered with *nix versions of the Gaussian program, the Gaussian patches of AICD can't be done on Gaussian for Windows. When doing NMR calculations, GAUSSIAN will now write the tensors of the current density into the outputfile for further processing. INSTRUCTIONS: 1. Installing the AICD programs: AICD should be easily ported to most *nix environments. We did so for GNU/Linux and CYGWIN/Windows (www.cygwin.com). AICD-1.5 installation: Using either ksh/pdksh/bash, change to the directory, you wish to install AICD into, unzip and extract the AICD-1.5.tgz file with the following command: %cp AICD-1.5.tgz /usr/local %cd /usr/local %gzip d AICD-1.5.tgz %tar xvf AICD-1.5.tar A directory AICD-1.5 with the subdirectories povchem and povray will be created. Change to the directory with the command %cd AICD-1.5 and %make linux respectively %make windows You might change the default shell of AICD by typing e.g. %make linux "SHELLVAR=/usr/bin/ksh" Now set the link to the AICD script into some executable directory. %ln -s /usr/local/AICD-1.5/AICD /usr/local/bin /* For manual calls of the different subprograms (normally not recommended) set the environment variable AICD_BaseDir and put it into the PATH: %export AICD_BaseDir=/usr/local/AICD-1.5 %PATH=$AICD_BaseDir:$PATH Again, the upper two lines are usually NOT necessary and should not be part of normal use. */ 2. Patch of Gaussian 98/ Gaussian 03: You have to modify link l1002.exe of your current Gaussian installation in order to generate suitable input files for AICD. Copy the patch l1002.F.diffg98 into your Gaussian98 directory or l1002.F.diffg03 into your Gaussian03 directory. This directory contains the Fortran sourcecodes of the Gaussian links, l1.F, l1002.F, l1003.F, ... ------------------------------------ For Gaussian 98: %cp l1002.F.diffg98 ${g98root}/g98 Now apply the patch: %cd ${g98root}/g98 %patch < l1002.F.g98.diff The original file l1002.F will be overwritten. In the unlikely case you want to revert the changes you can do so by using the -R option of the patch command. Compile Gaussian link l1002. The following procedure is taken from the official G98 user reference, Manual version:6.1, 1999, Gaussian Inc., p232. To build an individual G98 link at a point after installing G98, you must do so from the C- shell: $/bin/csh %cd $g98root/g98 %source bsd/g98.login %mg l1002.exe ------------------------------------- For Gaussian03: %cp l1002.F.diffg03 ${g03root}/g03 Now apply the patch: %cd ${g03root}/g03 %patch < l1002.F.g03.diff Compile Gaussian link l1002. $/bin/csh %cd $g03root/g03 %source bsd/g03.login %mg l1002.exe KNOWN PROBLEMS: - AICD is sensitive to the perl version installed, don't have an old perl in your PATH variable .... AICD-2.0.0/OBSOLETE_gaussian_patch/l1002.F.g98.diff0000775000175000017500000000566711215743000017672 0ustar zehaozehao--- l1002.F.orig 2003-12-16 17:49:59.000000000 +0100 +++ l1002.F 2003-12-18 16:23:26.000000000 +0100 @@ -1838,9 +1838,11 @@ External BfnFnX, MOcsgt, DenFnX Logical ljj(1) Dimension IAn(*), C(3,*), V(MDV), XX(1), JJ(4), jja(1) - Save XX, JJ, jja, ljj - Data XX/0.0d0/, jja/0/, ljj/.False./ + Save XX, JJ, jja, ljj, Two + Data XX/0.0d0/, jja/0/, ljj/.False./, Two/2.0d0/ 1000 Format(' Calculating magnetic properties, IRadAn=',I10,'.') + 1010 Format(' Orbital Nr.',I4,' wird beruecksichtigt.') + 1020 Format(' Orbital Nr.',I4,' wird nicht beruecksichtigt.') C Call ILSW(2,13,IRadAn) Write(IOut,1000) IRadAn @@ -1891,8 +1893,43 @@ Call AClear((9*NAtoms+18)*NMeth,V(IReslt)) If(IOpMag.eq.8) Read(In,*) (V(IOrig+I),I=0,2) OccNum = GFloat(2-IOpCl) +C Do 10 I = 1, NMO +C 10 V(IOccMO+I-1) = OccNum +C Beginn der Modifikation (02.12.98) +C zunaechst alle Besetzungen auf 0 setzen Do 10 I = 1, NMO - 10 V(IOccMO+I-1) = OccNum + 10 V(IOccMO+I-1) = 0 +C erste Zeile lesen + Call FFRead(IEOF) + If(IEOF.ne.0) goto 12 + IAnfa = IFFGet(.True.,0) + If(IAnfa.eq.0) goto 12 + IEnde = IFFGet(.True.,0) + If(IEnde.eq.0) goto 12 + Do 11 I = IAnfa, IEnde + 11 V(IOccMO+I-1) = OccNum +C jetzt solange lesen, bis keine Zeile mehr zu lesen ist + 14 Call FFRead(IEOF) + If(IEOF.ne.0) goto 16 + IAnfa = IFFGet(.True.,0) + If(IAnfa.eq.0) goto 16 + IEnde = IFFGet(.True.,0) + If(IEnde.eq.0) goto 16 + Do 15 I = IAnfa, IEnde + 15 V(IOccMO+I-1) = OccNum + goto 14 +C Wenn es nichts zu lesen gibt, soll alles so sein wie bisher + 12 Do 13 I = 1, NMO + 13 V(IOccMO+I-1) = OccNum +C Orbitale ausgeben, die berechnet werden + 16 Do 17 I = 1, NMO + If(V(IOccMO+I-1).eq.Two) then + Write(IOut,1010) I + else + Write(IOut,1020) I + endIf + 17 Continue +C Ende der Modifikation LScr = 28*NMO + 6 + NAtoms Call NIn3Su(IOut,IPrint,IOpCl,.True.,.False.,.True.,.True., $ .False.,1,0,IRadAn,NMO,NAtoms,NBas6D,IAn,C,V(ICMO),V(IOccMO),XX, @@ -5412,12 +5449,17 @@ If(LBit(IOpMag,IMethX-1)) then IMeth = IMeth + 1 Call CSGOrg(IMethX,NGrid,IAtom,NAtoms,C,Origin,Grid,DD,PP) + Call OutMtS(IOut,'Gitterpunkte:',0,-90,Grid,nGrid,3,nGrid,3) + Call OutMtS(IOut,'Gewichtungsfaktoren:',0,-90,Weight, + $ nGrid,1,nGrid,1) Do 10 II = 1, 3 Call AClear(NGrid*3,CJ) Call CSGPar(NMO,nGrid,II,OccMO,Psi,D1Psi,Grid,DD,CJ) Call CSGDia(NMO,nGrid,II,OccMO,Psi,D1Psi,DD,CJ) Call CSGSum(nGrid,NAtoms,II,C,Weight,Grid,CJ, $ Result(1,1,IMeth),Result(1,2,IMeth),Result(1,3,IMeth)) + Call OutMtS(IOut,'Stromdichtetensor, II=',II,-90,CJ, + $ nGrid,3,nGrid,3) 10 Continue endIf 20 Continue AICD-2.0.0/OBSOLETE_gaussian_patch/l1002.F.g03.diff0000775000175000017500000000645011215743000017643 0ustar zehaozehao--- l1002.F.orig 2003-12-16 16:00:52.000000000 +0100 +++ l1002.F 2003-12-16 16:03:47.000000000 +0100 @@ -2876,13 +2876,16 @@ C read from input. C Parameter (MxMeth=4,IRanWt=0,IRanGd=0) + Common/FFFCom/IDump External BfnFnX, MOcsgt, DenFnX Logical ljj(1) Dimension IAn(*), IAtTyp(*), AtmChg(*), C(3,*), V(MDV), XX(1), $ JJ(4), jja(1) - Save XX, JJ, jja, ljj - Data XX/0.0d0/, jja/0/, ljj/.False./ + Save XX, JJ, jja, ljj, Two + Data XX/0.0d0/, jja/0/, ljj/.False./, Two/2.0d0/ 1000 Format(' Calculating magnetic properties, IRadAn=',I10,'.') + 1010 Format(' Orbital Nr.',I4,' wird beruecksichtigt.') + 1020 Format(' Orbital Nr.',I4,' wird nicht beruecksichtigt.') C Call ILSW(2,13,IRadAn) Write(IOut,1000) IRadAn @@ -2933,8 +2936,43 @@ Call AClear((9*NAtoms+18)*NMeth,V(IReslt)) If(IOpMag.eq.8) Read(In,*) (V(IOrig+I),I=0,2) OccNum = GFloat(2-IOpCl) +C Do 10 I = 1, NMO +C 10 V(IOccMO+I-1) = OccNum +C Beginn der Modifikation (02.12.98) +C zunaechst alle Besetzungen auf 0 setzen Do 10 I = 1, NMO - 10 V(IOccMO+I-1) = OccNum + 10 V(IOccMO+I-1) = 0 +C erste Zeile lesen + Call FFRead(IEOF) + goto 12 + If(IEOF.ne.0) goto 12 + IAnfa = IFFGet(.True.,0) + If(IAnfa.eq.0) goto 12 + IEnde = IFFGet(.True.,0) + If(IEnde.eq.0) goto 12 + Do 11 I = IAnfa, IEnde + 11 V(IOccMO+I-1) = OccNum +C jetzt solange lesen, bis keine Zeile mehr zu lesen ist + 14 Call FFRead(IEOF) + If(IEOF.ne.0) goto 16 + IAnfa = IFFGet(.True.,0) + If(IAnfa.eq.0) goto 16 + IEnde = IFFGet(.True.,0) + If(IEnde.eq.0) goto 16 + Do 15 I = IAnfa, IEnde + 15 V(IOccMO+I-1) = OccNum + goto 14 +C Wenn es nichts zu lesen gibt, soll alles so sein wie bisher + 12 I = 0 + Do 13 I = 1, NMO + 13 V(IOccMO+I-1) = OccNum +C Orbitale ausgeben, die berechnet werden + 16 Do 17 I = 1, NMO + If(V(IOccMO+I-1).eq.Two) then + Write(IOut,1010) I + endIf + 17 Continue +C Ende der Modifikation LScr = 28*NMO + 6 + NAtoms Call NIn3Su(IOut,IPrint,IOpCl,.True.,.False.,.True.,.True.,0,1,0, $ IRadAn,IRanWt,IRanGd,NMO,NAtoms,NBas6D,IAn,IAtTyp,AtmChg,C, @@ -8160,17 +8198,24 @@ $ D1Psi(NGrid,3,NMO,7), CJ(NGrid,3), DD(NGrid,3), $ PP(NGrid,NAtoms), Origin(3) C + Common /IO/ In, IOut, IPunch IMeth = 0 Do 20 IMethX = 1, MxMeth If(LBit(IOpMag,IMethX-1)) then IMeth = IMeth + 1 Call CSGOrg(IMethX,NGrid,IAtom,NAtoms,C,Origin,Grid,DD,PP) +C Write (*,*) 'Anzahl der Gitterpunkte', nGrid + Call OutMtS(IOut,'Gitterpunkte:',0,-90,Grid,nGrid,3,nGrid,3) + Call OutMtS(IOut,'Gewichtungsfaktoren:',0,-90,Weight, + $ nGrid,1,nGrid,1) Do 10 II = 1, 3 Call AClear(NGrid*3,CJ) Call CSGPar(NMO,nGrid,II,OccMO,Psi,D1Psi,Grid,DD,CJ) Call CSGDia(NMO,nGrid,II,OccMO,Psi,D1Psi,DD,CJ) Call CSGSum(nGrid,NAtoms,II,C,Weight,Grid,CJ, $ Result(1,1,IMeth),Result(1,2,IMeth),Result(1,3,IMeth)) + Call OutMtS(IOut,'Stromdichtetensor, II=',II,-90,CJ, + $ nGrid,3,nGrid,3) 10 Continue endIf 20 Continue AICD-2.0.0/VERSION0000775000175000017500000000000612173545744012274 0ustar zehaozehao2.0.0 AICD-2.0.0/INSTALL.TXT0000775000175000017500000000261512173552664012742 0ustar zehaozehaoINSTALLATION INSTRUCTIONS ========================= Foreword: With the Gaussian patch now natively implemented in GAUSSIAN 09.D01 as IOP(10/93=1), installing AICD now does NOT require patching Gaussian anymore and is orders of magnitudes simpler and also works for binary installs. Yay! Because the native patch does not implement all functionality of the Gaussian98 patch by Geuenich/Herges, the old patch including the old installation instructions is still included in the dir OBSOLETE_gaussian_patch. If you are a good FORTRAN hacker and want to patch Gaussian yourself to yet again support orbital separated AICD, have a look at the gaussian98 patch. I couldn't get it done since g03, as l1002.f has changed significantly since then :-[ Instructions: Unpack the tarzip file into the designated installation location of your choice and run the build process. You'll need a bunch of pretty standard UNIX tools (cygwin/Windows counts as UNIX as probably does MAC OS, but I personally haven't seen a Mac in German computational chemistra yet, so I couldn't say for sure.) The only notable "extra" is povray, which must be installed and be in an executable patch. E.g.: mkdir ~/AICD cp AICD-2.0.0.tar.bz2 ~/AICD cd ~/AICD/AICD-2.0.0 make Now make AICD available as an executable. Easiest way is to do alias AICD=~/AICD/AICD-2.0.0/AICD You are now ready to follow the 30 second tutorial from TUTORIAL.TXT. AICD-2.0.0/tutorial-data/0000775000175000017500000000000012664120054013763 5ustar zehaozehaoAICD-2.0.0/tutorial-data/benzol.nmr.com0000775000175000017500000000136012173551656016565 0ustar zehaozehao%nproc=4 %mem=2gb #HF/6-31G* scf=tight nmr=csgt iop(10/93=1) benzene optimized on HF/6-31G* level of theory 0 1 C 0.00000 1.38617 0.00000 C -1.20046 0.69309 0.00000 C -1.20046 -0.69309 0.00000 C 0.00000 -1.38617 0.00000 C 1.20046 -0.69309 0.00000 C 1.20046 0.69309 0.00000 H 0.00000 2.46178 0.00000 H -2.13196 1.23089 0.00000 H -2.13196 -1.23089 0.00000 H 0.00000 -2.46178 0.00000 H 2.13196 -1.23089 0.00000 H 2.13196 1.23089 0.00000 test.txt AICD-2.0.0/AICD-rotate_mol0000775000175000017500000007614012536657616014033 0ustar zehaozehaoELF> @@ u@8@@@@@@@@@@ll pp`p` 0p0p`0p`@@DDPtdff@f@Qtd/lib64/ld-linux-x86-64.so.2GNUGNUqvA o}z*8X  8;<>@AEGHIJrTqdTɁ ҞpyIk)ELP v0LЍY@mQs:I?N? 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HDŽ$HDŽ$HDŽ$HDŽ$HDŽ$HTH$HxH}HHDŽ$xy`HDŽ$y`HDŽ$x`HDŽ$HDŽ$HDŽ$HDŽ$HDŽ$HDŽ$@H$ H}XH$ HDŽ$u`DŽ$HVH$H}11DŽ$HuL H$ @y`HH9' HHI$ H$@y`HDŽ$xy`HDŽ$y`HDŽ$u`HH9 H}HHDŽ$x`H, LH$HT$xHH, HDŽ$HTHDŽ$u`|Wc@HtHH4/H$HDŽ$ Xy`HH$H9H$H$} $(L$ H$ H$ L8H$ @y`HH9$H$ w`HVhH$ @y`HH9HGnH$z \fDLIIE LP0OLIIE LP0HH HP0H$H$~ H$ L$ H$ H$ L#H$ @y`HH9HGH${ H$L$ HPLH HD$ L$ ^f(?fWD$XH HD$ V L$ ^f(fWD$X|HHH HP0`H-H HP0IHH HP0\HH HP0{HH HP0HH HP0HL$ HL$ HP0H{H HP0'H$H$Hx|HtNGcH$ QHt-GH$ GPW믋GPWиH GH$ WH$IH H_( H`( H$H@HDŽ$HH$H`H$ H$ HLHLLH$ H$ H$H@H$ H$H H$H$LZGPWH$IHX(H$HIH$H$ H$@ H$ HT$pH|$pH$?H$IHIHIIIIfI;IkItIH1) H2) H$H@HDŽ$HH$HJIIƐ<HG H$ HGH$ IHtNGZH$ HHt-GH$ `GPW믋GPWиHt0GH$ GPWGPWIH$IHo GPWIH$HXWII`d@p]@`c@IIHINIH$IH H% H% H$H@H^ILHLH$ H$ IċGPW&IL$ H$ I럸Ht0GH$| GPWGPWH$ IE=노Ht*G`H$y 7NIGPWӸHt|GH$ H}IH# H # H$H@HDŽ$HTH}`SH$ L$ GPWH}XIbH}IIIIL$ FL$ 9HtQGH$u "IH$HyH$IHxԋGPW문HtNGH$v Ht-GH$w GPW믋GPWиHt/GRH$x N@L$ ,GPWI@ HILI@IHHH9Gu HGHùd@p]@^@HHH9GuHG@Hù`e@p]@^@HHH9GuHG@Hùe@p]@^@UH\$Hl$HLd$HDg DgHMcILJ HHCHSt&LHH$Hl$Ld$HH>fDH$Hl$Ld$HÐATA9USHHc@WO ui1HUtUHKHSH9HsHHH9rEt0H9Hs(HcKH H?HHH9r[]A\Et d@p]@8^@(H\$Hl$HHHWHHHHl$H\$HHHHH\$Hl$HH9HHt&HHtEHuH߉CE C AHHl$H\$HÐHc@HHt{ÐSHH[.H\$Hl$HLd$Ll$H(H9Xy`t9HtfI1I)L6IIHht9LHH+I@y`uAHH\$Hl$Ld$Ll$ H(fDAEHt#^@AEMeBD%D11E1IHhwAWAVAUATUHSHH8F;B H|$LN R1H|$YHD$DP HpE@E1E1D$,DD$,EDEE1E1EMcIL|$ @EL6~D;] DK LeEC <Lt$DSLKD$1Ld$ fDD9] ~zA H;C }kAA9HcI Y 9XHD$HAHD9h^HD$AD9X HD$H8[]A\A]A^A_e@Ep]@`^@e@"p]@y]@H\$Hl$Ld$Ll$HH$HA$E0AD;c Ht$H|$KHCIcD$AHcH4HL$H ֋K A9}{A9̋{}sIcDAD;c McHcJ,HHrotate x*rotate z*// Atomnummern: /* Abbildungsmatrix:*/#version 3.1 ;(Spalten == 1) && (Zeilen == 3)(Typ != Einheit) || (zeilen == spalten)(ZeilenIndex >= 0) && (ZeilenIndex < Zeilen)basic_string::_S_construct NULL not validAICD-rotate_mol - Vorbereitung eines POV-Ray-input-files fuer eine Animation.Mit Hilfe dieses Programms wird eine Reihe von "translate"- und"rotate"-Befehlen erzeugt und in das POV-Ray-input-file eingefuegt,so dass das Molekuel an eine definierte Raumposition in einer definiertenBetrachtungsrichtung transformiert wird. An jede Zeile in der Inputdatei,// automatische_Geometrieanpassung_einfuegenwerden die erzeugten Befehle angehaengt.Die Transformation erfolgt anhand der Positionen dreier Atome. Nach derTransformation befindet sich das erste Atom im Ursprung, das zweite befindetsich auf dem positiven Teil der X-Achse, waehrend das dritte Atom sich inder X-Y-Ebene wiederfindet. Die Y-Koordinate des dritten Atoms ist nach derAbbildung immer positiv. Die urspruenglichen Positionen der Atome ent-nimmt das Programm dem angegebenen pdb-file.Aufruf: AICD-rotate_mol pdb-file Atom-Nr.1 Atom-Nr.2 Atom-Nr.3StdIn: POV-Ray-input-file wird erwartetStdOut: POV-Ray-output-file wird ausgegebenDie Atome mit dem Index Atom-Nr.1, Atom-Nr.2 und Atom-Nr.3 werden zurBestimmung der Transformation herangezogen.(Spalten == Summand.Spalten) && (Zeilen == Summand.Zeilen)automatische_Geometrieanpassung_einfuegend@W@W@0w`d@6MatrixIdEMatrix::Matrix(MatrixTyp, int, int) [with T = double]Matrix& Matrix::operator+=(const Matrix&) [with T = double]T Matrix::x() const [with T = double]Matrix Matrix::operator*(const Matrix&) const [with T = double]T Matrix::y() const [with T = double]T Matrix::z() const [with T = double]T* Matrix::operator[](int) const [with T = double]T* Matrix::operator[](int) const [with T = float]-DT!?-DT! @cܥL@;hH(HHpx8(XHph80xX 8zPRx@ $&D]<:D\ A \;D] A |;D] A ${MI G K R,PBJC w ABA zPLRx@ $$Ij@MG a A L<ȷBBE E(A0A8GPm 8D0A(B BBBA QN BAL$MN0^ G L xBBB B(A0D8Gp2 8A0A(B BBBH $\4[DP E $cAG l AA $kAG t AA , AAD  DAG T=*j@BBB B(D0A8G 8C0A(B BBBA zRx $4Q_@FR 6DwLHHHHHHLMMMMIIIGEAI I I BL L J L LMGoTTT#lT$T$S'T,SS/L0R0Q1I2L2*3L57S8Q8Q9Q:Q;Q;P;O<S=O=O>O>N?3S?T@N@NAMBTB.GBITCSCTDLDGGGGQSSSSNT @  9 @ H]@o`@ @@ q`@ @h op@oo@0p`@@@@@@&@6@F@V@f@v@@@@@@@@@@@&@6@F@V@f@v@@@@@@@@@@@&@6@F@V@f@v@@@@@@@@@@@GCC: (GNU) 4.4.4 20100726 (Red Hat 4.4.4-13)GCC: (GNU) 4.4.5 20110214 (Red Hat 4.4.5-6).shstrtab.interp.note.ABI-tag.note.gnu.build-id.gnu.hash.dynsym.dynstr.gnu.version.gnu.version_r.rela.dyn.rela.plt.init.text.fini.rodata.eh_frame_hdr.eh_frame.gcc_except_table.ctors.dtors.jcr.dynamic.got.got.plt.data.bss.comment @@ !<@<$4o`@`> @F @ No@[op@pj @ ht@ ~@y@p @ (>H]@H]`]@`]( f@f8g@8gj@jp`pp`p(p`(p0p`0pq`qq`qs`ss`s 0sYtAICD-2.0.0/TUTORIAL.TXT0000775000175000017500000000214712173555072013073 0ustar zehaozehaoHi, this is the tutorial for using AICD. You should follow the instructions of INSTALL.TXT first. Chapter 1 ========= Now, for a quick start of getting a nice picture of a benzene ring with induced current density vectors of a magnetic field perpendicular to the ring plotted on the AICD surface, do: cd tutorial-data g09 benzol.nmr.com AICD -m 2 -rot 90 0 0 -b 1 0 0 -runpov benzol.nmr.log The result can either be viewed in the file benzol.nmr_40000_0.050_1_0_0_Aniso_4.2.png or, more interactively, by loading benzol.nmr.icd40000.cub into Gaussview. Chapter 2 ========= Have a look of the online usage instructions and options in AICD. You can print them with AICD --help and AICD --longhelp Experiment with a molecule of your choice. The most importan option probably is the -l option. Chapter 3 ========= Read: [1] D. Geuenich, K. Hess, F. Koehler, R. Herges, Chem. Rev. 2005, 105, 3758-3772, “Anisotropy of the Induced Current Density (ACID), a General Method To Quantify and Visualize Electronic Delocalization”. [2] Herges, R.; Geuenich, D. J. Phys. Chem. A 2001, 105, 3214. Good luck, have fun. AICD-2.0.0/AICD-opt_remap.cpp0000775000175000017500000003520311215743000014400 0ustar zehaozehao#include "Tools.h" #include "matrix.h" #include #include #include #include #include "minmax.h" //#include #include #include #include #include #include #include using namespace std ; /******************/ /* */ /* Klasse Minimax */ /* */ /******************/ const float Gross = float (1e38) ; class Minimax { private: float MinIso,MaxIso,MinAniso,MaxAniso ; float MinX,MaxX,MinY,MaxY,MinZ,MaxZ ; public: Minimax () : MinIso (Gross), MaxIso (-Gross), MinAniso (Gross), MaxAniso (-Gross), MinX (Gross), MaxX (-Gross), MinY (Gross), MaxY (-Gross), MinZ (Gross), MaxZ (-Gross) { } float NormOrt (int Ebene,float Wert) ; float RealOrt (int Ebene,float Wert) ; float NormIso (float Wert) ; float NormAniso (float Wert) ; float DiffX () { return (MaxX-MinX) ; } ; float DiffY () { return (MaxY-MinY) ; } ; float DiffZ () { return (MaxZ-MinZ) ; } ; void CheckGrenzen (const Minimax& MM) { CheckGrenzen (MM.MinIso,MM.MaxIso,MM.MinAniso,MM.MaxAniso,MM.MinX,MM.MaxX,MM.MinY,MM.MaxY,MM.MinZ,MM.MaxZ) ; } void CheckGrenzen (float aMinIso,float aMaxIso,float aMinAniso,float aMaxAniso,float aMinX,float aMaxX,float aMinY,float aMaxY,float aMinZ,float aMaxZ) ; friend ostream& operator << (ostream& OutStream, const Minimax& MM) ; friend istream& operator >> (istream& InStream, Minimax& MM) ; } ; void Minimax::CheckGrenzen (float aMinIso,float aMaxIso,float aMinAniso,float aMaxAniso,float aMinX,float aMaxX,float aMinY,float aMaxY,float aMinZ,float aMaxZ) { if (MinIso > aMinIso) MinIso = aMinIso ; if (MaxIso < aMaxIso) MaxIso = aMaxIso ; if (MinAniso > aMinAniso) MinAniso = aMinAniso ; if (MaxAniso < aMaxAniso) MaxAniso = aMaxAniso ; if (MinX > aMinX) MinX = aMinX ; if (MaxX < aMaxX) MaxX = aMaxX ; if (MinY > aMinY) MinY = aMinY ; if (MaxY < aMaxY) MaxY = aMaxY ; if (MinZ > aMinZ) MinZ = aMinZ ; if (MaxZ < aMaxZ) MaxZ = aMaxZ ; } float Minimax::NormIso (float Wert) { if (MaxIso == MinIso) return (0) ; else { float Ergebnis = (Wert-MinIso)/(MaxIso-MinIso) ; if (Ergebnis < 0) Ergebnis = 0 ; if (Ergebnis > 1) Ergebnis = 1 ; return (Ergebnis) ; } } float Minimax::NormAniso (float Wert) { if (MaxAniso == MinAniso) return (0) ; else { float Ergebnis = ((Wert)-(MinAniso))/(MaxAniso-MinAniso) ; if (Ergebnis < 0) Ergebnis = 0 ; if (Ergebnis > 1) Ergebnis = 1 ; return (Ergebnis) ; //return ((Wert-MinAniso)/(MaxAniso-MinAniso)) ; } } float Minimax::NormOrt (int Ebene,float Wert) { float Ergebnis ; switch (Ebene) { case 0: { Ergebnis = (Wert-MinX)/(MaxX-MinX) ; break ; } ; case 1: { Ergebnis = (Wert-MinY)/(MaxY-MinY) ; break ; } ; case 2: { Ergebnis = (Wert-MinZ)/(MaxZ-MinZ) ; break ; } ; } if (Ergebnis < 0) Ergebnis = 0 ; if (Ergebnis > 1) Ergebnis = 1 ; return (Ergebnis) ; } float Minimax::RealOrt (int Ebene,float Wert) { float Ergebnis ; if (Wert < 0) Wert = 0 ; if (Wert > 1) Wert = 1 ; switch (Ebene) { case 0: { Ergebnis = Wert*(MaxX-MinX)+MinX ; break ; } ; case 1: { Ergebnis = Wert*(MaxY-MinY)+MinY ; break ; } ; case 2: { Ergebnis = Wert*(MaxZ-MinZ)+MinZ ; break ; } ; } return (Ergebnis) ; } ostream& operator << (ostream& OutStream, const Minimax& MM) { OutStream << MM.MinIso << " <= Isotropie <= " << MM.MaxIso << endl << MM.MinAniso << " <= Anisotropie <= " << MM.MaxAniso << endl << MM.MinX << " <= X <= " << MM.MaxX << endl << MM.MinY << " <= Y <= " << MM.MaxY << endl << MM.MinZ << " <= Z <= " << MM.MaxZ << endl ; return (OutStream) ; } istream& operator >> (istream& InStream, Minimax& MM) { string Dummy ; InStream >> MM.MinIso >> Dummy >> Dummy >> Dummy >> MM.MaxIso >> MM.MinAniso >> Dummy >> Dummy >> Dummy >> MM.MaxAniso >> MM.MinX >> Dummy >> Dummy >> Dummy >> MM.MaxX >> MM.MinY >> Dummy >> Dummy >> Dummy >> MM.MaxY >> MM.MinZ >> Dummy >> Dummy >> Dummy >> MM.MaxZ ; return (InStream) ; } /*******************/ /* */ /* Klasse KartNetz */ /* */ /*******************/ class KartNetz { private: Minimax Grenzen ; float* Daten ; int AnzahlGitterpunkte ; Matrix Max ; public: KartNetz () : AnzahlGitterpunkte (0), Daten (0), Max (Null,1,3) {} ; KartNetz (istream& InStream) ; ~KartNetz () ; void ParameterAusgabe (ostream& OutStream) const ; string ErmittleNeueGrenzen (float AnisotropieLimit) ; float* At (int x,int y,int z) ; inline float RealWert (int Koordinate, int Wert) ; } ; KartNetz::KartNetz (istream& InStream) : AnzahlGitterpunkte (0), Max (Null,1,3) { string Dummy ; InStream >> Dummy >> AnzahlGitterpunkte >> Dummy >> *Max[0] >> Dummy >> *Max[1] >> Dummy >> *Max[2] >> Dummy >> Grenzen ; InStream.ignore (1) ; // cout << "Streampos: " << InStream.tellg () << endl ; assert (AnzahlGitterpunkte == Max.x()*Max.y()*Max.z()) ; Daten = new float [AnzahlGitterpunkte*9] ; InStream.read ((char *) Daten,sizeof (float)*9*AnzahlGitterpunkte) ; /* for (int Index = 0; Index < 10; Index++) { for (int Index2 = 0; Index2 < 9; Index2++) cout << Daten[Index*9+Index2] << " " ; cout << endl ; } */ } KartNetz::~KartNetz () { delete [] Daten ; } inline float KartNetz::RealWert (int Koordinate, int Wert) { return (Grenzen.RealOrt (Koordinate,float (Wert) / (*Max[Koordinate]-1))) ; } float* KartNetz::At (int x,int y,int z) { return (&Daten[((z*Max.y()+y)*Max.x()+x)*9]) ; } void KartNetz::ParameterAusgabe (ostream& OutStream) const { OutStream << AnzahlGitterpunkte << " = " << *Max[0] << " * " << *Max[1] << " * " << *Max[2] << endl << "Grenzen:" << endl << Grenzen << endl ; } string KartNetz::ErmittleNeueGrenzen (float AnisotropieLimit) { bool* Innerhalb = new bool [AnzahlGitterpunkte] ; bool* Oberflaeche = new bool [AnzahlGitterpunkte] ; float* Anisotropie = new float [AnzahlGitterpunkte] ; int X,Y,Z ; // ber Daten iterieren bool* InnerhalbAkt = Innerhalb ; float* AnisotropieAkt = Anisotropie ; for (Z = 0; Z < Max.z(); ++Z) { for (Y = 0; Y < Max.y(); ++Y) { for (X = 0; X < Max.x(); ++X) { // Anisotropie berechnen Matrix CurMatrix (At(X,Y,Z),3,3) ; *AnisotropieAkt = CurMatrix.Anisotropie () ; *InnerhalbAkt++ = *AnisotropieAkt++ >= AnisotropieLimit ; } } } cout << "Punkte auf der Isooberflche" << endl ; int NeuesStartX = Max.x () ; int NeuesStartY = Max.y () ; int NeuesStartZ = Max.z () ; int NeuesEndX = 0 ; int NeuesEndY = 0 ; int NeuesEndZ = 0 ; // ber Innerhalb iterieren InnerhalbAkt = Innerhalb ; bool* OberflaecheAkt = Oberflaeche ; for (Z = 0; Z < Max.z(); ++Z) { cout << "Z = " << Z << endl ; int minusZ = Max.y()*Max.x() ; if (Z == 0) minusZ = 0 ; int plusZ = Max.y()*Max.x() ; if (Z == Max.z()-1) plusZ = 0 ; for (Y = 0; Y < Max.y(); ++Y) { int minusY = Max.x() ; if (Y == 0) minusY = 0 ; int plusY = Max.x() ; if (Y == Max.y()-1) plusY = 0 ; for (X = 0; X < Max.x(); ++X) { int minusX = 1 ; if (X == 0) minusX = 0 ; int plusX = 1 ; if (X == Max.x()-1) plusX = 0 ; // Testen, ob der Punkt innerhalb ist und nicht nur Nachbarn hat, die innerhalb sind *OberflaecheAkt++ = (*InnerhalbAkt && !( *(InnerhalbAkt+plusX) && *(InnerhalbAkt-minusX) && *(InnerhalbAkt+plusY) && *(InnerhalbAkt-minusY) && *(InnerhalbAkt+plusZ) && *(InnerhalbAkt-minusZ) )) ; ++InnerhalbAkt ; if (*(OberflaecheAkt-1)) { cout << '#' ; // Grenzen testen NeuesStartX = min (X,NeuesStartX) ; NeuesEndX = max (X,NeuesEndX) ; NeuesStartY = min (Y,NeuesStartY) ; NeuesEndY = max (Y,NeuesEndY) ; NeuesStartZ = min (Z,NeuesStartZ) ; NeuesEndZ = max (Z,NeuesEndZ) ; } else cout << ((*(InnerhalbAkt-1))? 'o' : '.') ; } cout << endl ; } cout << endl ; } // Grenzen des "belegten" Bereichs ermitteln (Bereich, in dem sich Oberflchenpunkte befinden) /* // Z: 0 -> MaxZ bool IstLeer = true ; for (Z = 0; Z < Max.z() && IstLeer; ++Z) for (Y = 0; Y < Max.y(); ++Y) for (X = 0; X < Max.x(); ++X) if (Oberflaeche[(Z*Max.y()+Y)*Max.x()+X]) IstLeer = false ; */ cout << "X: von " << NeuesStartX << " bis " << NeuesEndX << endl ; cout << "Y: von " << NeuesStartY << " bis " << NeuesEndY << endl ; cout << "Z: von " << NeuesStartZ << " bis " << NeuesEndZ << endl << endl ; // nur weiter gehen, wenn noch mehr als 2 Spalten Platz ist if (NeuesStartX <= 1) NeuesStartX = 0 ; if (NeuesStartY <= 1) NeuesStartY = 0 ; if (NeuesStartZ <= 1) NeuesStartZ = 0 ; if (NeuesEndX >= Max.x()-2) NeuesEndX = Max.x()-1 ; if (NeuesEndY >= Max.y()-2) NeuesEndY = Max.y()-1 ; if (NeuesEndZ >= Max.z()-2) NeuesEndZ = Max.z()-1 ; NeuesStartX /= 2 ; NeuesStartY /= 2 ; NeuesStartZ /= 2 ; NeuesEndX = (Max.x()-1) - ((Max.x()-1)-NeuesEndX) /2 ; NeuesEndY = (Max.y()-1) - ((Max.y()-1)-NeuesEndY) /2 ; NeuesEndZ = (Max.z()-1) - ((Max.z()-1)-NeuesEndZ) /2 ; cout << "Neue Grenzen fr die nchste Iteration:" << endl ; cout << "X: von " << NeuesStartX << " bis " << NeuesEndX << endl ; cout << "Y: von " << NeuesStartY << " bis " << NeuesEndY << endl ; cout << "Z: von " << NeuesStartZ << " bis " << NeuesEndZ << endl ; cout << "X: von " << RealWert (0,NeuesStartX) << " bis " << RealWert (0,NeuesEndX) << endl ; cout << "Y: von " << RealWert (1,NeuesStartY) << " bis " << RealWert (1,NeuesEndY) << endl ; cout << "Z: von " << RealWert (2,NeuesStartZ) << " bis " << RealWert (2,NeuesEndZ) << endl << endl ; // neue Koordinaten ausgeben ostringstream NeueKoordinaten ; NeueKoordinaten << '"' << RealWert (0,NeuesStartX) << ' ' << RealWert (0,NeuesEndX) << ' ' << RealWert (1,NeuesStartY) << ' ' << RealWert (1,NeuesEndY) << ' ' << RealWert (2,NeuesStartZ) << ' ' << RealWert (2,NeuesEndZ) << '"' << ends ; // Speicher freigeben delete [] Innerhalb ; delete [] Oberflaeche ; delete [] Anisotropie ; return (NeueKoordinaten.str()) ; } /**********************/ /* */ /* globale Funktionen */ /* */ /**********************/ void Hilfe () { cout << endl << "AICD-opt_remap - optimiert die Parameter fuer AICD-remap" << endl << endl << "Dieses Programm bestimmt einen quaderfoermigen Bereich so," << endl << "dass bei einem waehlbaren Limit der Anisotropie der Stromdichte" << endl << "die Isooberflaeche gerade diesen Bereich ausfuellt." << endl << endl << "Um dies zu erreichen wird AICD-remap mehrfach aufgerufen." << endl << "Als Ergebnis erhaelt man somit direkt das output-file von" << endl << "AICD-remap." << endl << endl << "Aufruf: AICD-opt_remap Anzahl limit output-file input-file" << endl << "Anzahl: Anzahl der Gitterpunkte (s. AICD-remap)" << endl << "Limit: Grenzwert der Isooberflaeche (s. AICD-isosurface)" << endl << "Output: s. AICD-remap" << endl << "Input: s. AICD-remap" << endl << endl ; } /*****************/ /* */ /* Hauptprogramm */ /* */ /*****************/ int main (int argc, char* argv []) { if (argc < 5) Hilfe () ; else { // Anzahl der Gitterpunkte einlesen istringstream PunktzahlEinleser (argv[1]) ; int AnzahlGitterpunkte ; PunktzahlEinleser >> AnzahlGitterpunkte ; // Limit einlesen float Limit ; istringstream LimitEinleser (argv[2]) ; LimitEinleser >> Limit ; // Parameter einlesen char* Inputfilename = argv[4] ; cout << endl << "Input-file: " << Inputfilename << endl ; // Parameter einlesen char* Outputfilename = argv[3] ; cout << endl << "Output-file: " << Outputfilename << endl ; // erster Aufruf von NMR-kartes int Iteration = 1 ; cout << "========================" << endl << " " << Iteration << ". Iteration" << endl << "========================" << endl ; ostringstream Kommandozeile ; Kommandozeile << "AICD-remap " << AnzahlGitterpunkte << " 1 - " << Outputfilename << " " << Inputfilename << ends ; char** args = new char* [7] ; string* ZwischenStr = new string [6] ; istringstream ArgAusleser (Kommandozeile.str()) ; for (int T = 0; T < 6; ++T) { ArgAusleser >> ZwischenStr [T] ; args [T] = (char*) ZwischenStr[T].c_str() ; cout << args [T] << ' ' ; } cout << endl ; args [6] = NULL ; int KartesExitcode = spawnvp (_P_WAIT,"AICD-remap",args) ; cout << "Exitcode: " << KartesExitcode << endl ; // Einlesen der Daten aus dem output-file von NMR-kartes ifstream Outputfile (Outputfilename,ios::binary) ; KartNetz globalesNetz (Outputfile) ; globalesNetz.ParameterAusgabe (cout) ; string NeueGrenzen (globalesNetz.ErmittleNeueGrenzen (Limit)) ; string AlteGrenzen ("") ; Outputfile.close () ; // iterieren while (!(AlteGrenzen == NeueGrenzen)) { // Aufruf von NMR-kartes cout << "========================" << endl << " " << ++Iteration << ". Iteration" << endl << "========================" << endl ; ZwischenStr [3] = NeueGrenzen.substr(1,NeueGrenzen.size()-2) ; for (int T = 0; T < 6; ++T) { args [T] = (char*) ZwischenStr[T].c_str() ; cout << args [T] << ' ' ; } cout << endl ; args [6] = NULL ; KartesExitcode = spawnvp (_P_WAIT,"AICD-remap",args) ; cout << "Exitcode: " << KartesExitcode << endl ; AlteGrenzen = NeueGrenzen ; // Einlesen der Daten aus dem output-file von NMR-kartes Outputfile.open (Outputfilename,ios::binary) ; KartNetz globalesNetz (Outputfile) ; globalesNetz.ParameterAusgabe (cout) ; NeueGrenzen = globalesNetz.ErmittleNeueGrenzen (Limit) ; Outputfile.close () ; } int Suchbereich = 1 ; while (KartesExitcode == 2) { // Suchbereich vergrern, bis alle Punkte interpoliert werden knnen cout << "========================" << endl << " " << ++Iteration << ". 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HaD$H;@HfHHtHPHH\$ HHD$ PE`Hz@F`HHHMHH3딐SHHHGHHE`HxH I`uH{8HH`H[úHtWHt$ȋPJH吐SHHHGHHE`HxH I`uH{8HH`XHH[úHtWHt$ZPJH吐fffff.Hl$Ld$H- L% Ll$Lt$L|$H\$H8L)AIHIHt1@LLDAHH9rH\$Hl$Ld$Ll$ Lt$(L|$0H8ÐUHSHHx Ht(@`DHHHuH[ÐHH-o option: need three values to initialize coordinates of origin-n option: need three values to initialize components of normal vectorError reading Isooberflaeche entryError reading smooth Isooberflaeche entryAICD-isocut (C) Felix Koehler 2006 Program to splice an AICD .Isoober.inc file to a sphere or along a plane. Usage: AICD-isocut {options} < input.inc > output.inc Options: -r : Radius to center (sphere only), default: 2.0 -o : cartesian coordinates of origin -n : normal vector (plane only) -m : maximum length of an arrow -M : minimum length of an arrow Examples: AICD-isocut -r 1.0 < input.inc > output.inc deletes all elements not within a radius of 1.0 around origin. n AICD-isocut -n 1.0 0.0 0.0 -o 1.0 0.0 0.0 < input.inc > output.inc deletes all elements in front of the plane given by the normal vector n=(1,0,0) and the point p=(1,0,0) !@j@j@j@j@j@j@j@j@j@j@j@j@j@j@j@j@j@j@j@j@j@j@j@j@j@j@j@j@j@j@j@!@ @0 @j@j@@IsooberflaechePfeilesmooth_trianglecylinderError reading Pfeile entryLnge:{ This is AICD-isocut.... arrow_maxlength = arrow_minlength = Point of origin: Maximum distance: Normal vector: () Number of deleted arrows: ;\ x88x(0zPRx@ $P<(&D]T@@$lXcAG l AA $kAG t AA zPLRx@ <$BT>@BBD D(FP (A ABBF Tdu>@BEE B(A0A8G 8A0A(B BBBA ,0?@AEGP AAF zRx $4Q_@FRMD]}QQ      vb&?}% ! H`@" @ 5@o`@ @@  B`@@8 o@oov@P@`@.@>@N@^@n@~@@@@@@@@@@@.@>@N@^@n@~@@@@@@@@@@@.@>@N@^@n@~@@@@@@@@@@@.@>@N@^@n@6@@@GCC: (GNU) 4.4.4 20100726 (Red Hat 4.4.4-13)GCC: (GNU) 4.4.5 20110214 (Red Hat 4.4.5-6).shstrtab.interp.note.ABI-tag.note.gnu.build-id.gnu.hash.dynsym.dynstr.gnu.version.gnu.version_r.rela.dyn.rela.plt.init.text.fini.rodata.eh_frame_hdr.eh_frame.gcc_except_table.ctors.dtors.jcr.dynamic.got.got.plt.data.bss.comment @@ !<@<$4o`@`> @F @ Nov@v[o@j@8t@ ~@y@p@X5@55@5;@;\X<@X<T>@T> @` @8@`8@H@`H@P@`P@B`BB`BC`C0 D`D 0DYiDAICD-2.0.0/AICD-rotate_mol.cpp0000775000175000017500000002153111215743000014556 0ustar zehaozehao#include "matrix.h" #include #include #include #include #include #include const double PI = double (3.14159265358979323844) ; using namespace std ; /**********************/ /* */ /* globale Funktionen */ /* */ /**********************/ void Hilfe () { cout << endl << "AICD-rotate_mol - Vorbereitung eines POV-Ray-input-files fuer eine Animation." << endl << endl << "Mit Hilfe dieses Programms wird eine Reihe von \"translate\"- und" << endl << "\"rotate\"-Befehlen erzeugt und in das POV-Ray-input-file eingefuegt," << endl << "so dass das Molekuel an eine definierte Raumposition in einer definierten" << endl << "Betrachtungsrichtung transformiert wird. An jede Zeile in der Inputdatei," << endl << "die folgendermassen lautet:" << endl << endl << "// automatische_Geometrieanpassung_einfuegen" << endl << endl << "werden die erzeugten Befehle angehaengt." << endl << endl << "Die Transformation erfolgt anhand der Positionen dreier Atome. Nach der" << endl << "Transformation befindet sich das erste Atom im Ursprung, das zweite befindet" << endl << "sich auf dem positiven Teil der X-Achse, waehrend das dritte Atom sich in" << endl << "der X-Y-Ebene wiederfindet. Die Y-Koordinate des dritten Atoms ist nach der" << endl << "Abbildung immer positiv. Die urspruenglichen Positionen der Atome ent-" << endl << "nimmt das Programm dem angegebenen pdb-file." << endl << endl << "Aufruf: AICD-rotate_mol pdb-file Atom-Nr.1 Atom-Nr.2 Atom-Nr.3" << endl << "StdIn: POV-Ray-input-file wird erwartet" << endl << "StdOut: POV-Ray-output-file wird ausgegeben" << endl << endl << "Die Atome mit dem Index Atom-Nr.1, Atom-Nr.2 und Atom-Nr.3 werden zur" << endl << "Bestimmung der Transformation herangezogen." << endl << endl ; } /*****************/ /* */ /* Hauptprogramm */ /* */ /*****************/ int main (int argc, char* argv []) { if (argc != 5) Hilfe () ; else { char* PDBFilename = argv[1] ; int Atom [3] ; Matrix AtomPos [3] ; for (int I = 0; I < 3; ++I) AtomPos[I] = Matrix (Null,1,3) ; istringstream AtomNrEinleser ((string(argv[2])+' '+string(argv[3])+' '+string(argv[4])).c_str()) ; AtomNrEinleser >> Atom[0] >> Atom[1] >> Atom[2] ; // Atom-Nummern sortieren // sort (&Atom[0],&Atom[3]) ; // cerr << "Atomnummern (sortiert): " << Atom[0] << " " << Atom[1] << " " << Atom[2] << endl ; // Einlesen der Atom-Daten aus dem pdb-input-file ifstream PDBFile (PDBFilename) ; // Einlesen des PDB-Files string Dummy ; // double Bohr = double (0.529177249) ; int Zlr = 0 ; while (PDBFile) { PDBFile >> Dummy ; while ((Dummy != "ATOM") && PDBFile) PDBFile >> Dummy ; if (PDBFile) { ++Zlr ; for (int I = 0; I < 3; ++I) if (Zlr == Atom[I]) { PDBFile >> Dummy >> Dummy >> Dummy >> Dummy >> AtomPos[I] ; } } } Matrix TestPos1 = AtomPos[1] ; Matrix TestPos2 = AtomPos[2] ; // Geometrieanpassung vorbereiten // 1. Verschiebung um -C1 (AtomPos[0]) // 1a. Verschiebung ausgeben ostringstream GeoAnpass ; GeoAnpass << "translate < " << -AtomPos[0].x() << ',' << -AtomPos[0].y() << ',' << -AtomPos[0].z() << " >" << endl ; // 1b. Verschiebung durchfhren AtomPos[1] -= AtomPos[0] ; AtomPos[2] -= AtomPos[0] ; // 2. Um die X-Achse drehen, bis die Z-Komponente von C2 verschwindet // 2a. Winkel berechnen double WinkelRad = (AtomPos[1].y() == 0) ? PI/2 : -atan(AtomPos[1].z()/AtomPos[1].y()) ; // 3. Wenn die Y-Komponente von C2 jetzt negativ ist, dann um 180 mehr drehen // 3a. Winkel berechnen if (AtomPos[1].y() * cos (WinkelRad) - AtomPos[1].z() * sin (WinkelRad) < 0) WinkelRad += PI ; // 3b. Drehung ausgeben GeoAnpass << "rotate x*" << WinkelRad*180/PI << endl ; // 3c. Drehung durchfhren Matrix Abbildung = RotationsMatrix (0,WinkelRad) ; double Y2 = AtomPos[1].y() * cos (WinkelRad) - AtomPos[1].z() * sin (WinkelRad) ; double Y3 = AtomPos[2].y() * cos (WinkelRad) - AtomPos[2].z() * sin (WinkelRad) ; double Z2 = AtomPos[1].y() * sin (WinkelRad) + AtomPos[1].z() * cos (WinkelRad) ; double Z3 = AtomPos[2].y() * sin (WinkelRad) + AtomPos[2].z() * cos (WinkelRad) ; *AtomPos[1][1] = Y2 ; *AtomPos[1][2] = Z2 ; *AtomPos[2][1] = Y3 ; *AtomPos[2][2] = Z3 ; // cerr << AtomPos[1] ; // cerr << Abbildung*TestPos1 << endl ; // cerr << AtomPos[2] ; // cerr << Abbildung*TestPos2 << endl ; // cerr << "AtomPos[1] " << AtomPos[1] << endl ; // cerr << "AtomPos[2] " << AtomPos[2] << endl ; // 4. Um die Z-Achse drehen, bis die Y-Komponente von C2 verschwindet // 4a. Winkel berechnen WinkelRad = (AtomPos[1].x() == 0) ? PI/2 : -atan(AtomPos[1].y()/AtomPos[1].x()) ; // 5. Wenn die X-Komponente von C2 jetzt negativ ist, dann um 180 mehr drehen // 5a. Winkel berechnen if (AtomPos[1].x() * cos (WinkelRad) - AtomPos[1].y() * sin (WinkelRad) < 0) WinkelRad += PI ; // 5b. Drehung ausgeben GeoAnpass << "rotate z*" << WinkelRad*180/PI << endl ; // 5c. Drehung durchfhren Abbildung = RotationsMatrix (2,WinkelRad) * Abbildung ; double X2 = AtomPos[1].x() * cos (WinkelRad) - AtomPos[1].y() * sin (WinkelRad) ; double X3 = AtomPos[2].x() * cos (WinkelRad) - AtomPos[2].y() * sin (WinkelRad) ; Y2 = AtomPos[1].x() * sin (WinkelRad) + AtomPos[1].y() * cos (WinkelRad) ; Y3 = AtomPos[2].x() * sin (WinkelRad) + AtomPos[2].y() * cos (WinkelRad) ; *AtomPos[1][0] = X2 ; *AtomPos[2][0] = X3 ; *AtomPos[1][1] = Y2 ; *AtomPos[2][1] = Y3 ; // cerr << AtomPos[1] ; // cerr << Abbildung*TestPos1 << endl ; // cerr << AtomPos[2] ; // cerr << Abbildung*TestPos2 << endl ; // cerr << "AtomPos[1] " << AtomPos[1] << endl ; // cerr << "AtomPos[2] " << AtomPos[2] << endl ; // 6. Um die X-Achse drehen, bis die Z-Komponente von C3 verschwindet // 6a. Winkel berechnen WinkelRad = (AtomPos[2].y() == 0) ? PI/2 : -atan(AtomPos[2].z()/AtomPos[2].y()) ; // 7. Wenn die Y-Komponente von C3 jetzt negativ ist, dann um 180 mehr drehen // 7a. Winkel berechnen if (AtomPos[2].y() * cos (WinkelRad) - AtomPos[2].z() * sin (WinkelRad) < 0) WinkelRad += PI ; // 7b. Drehung ausgeben GeoAnpass << "rotate x*" << WinkelRad*180/PI << endl ; // 7c. Drehung durchfhren Abbildung = RotationsMatrix (0,WinkelRad) * Abbildung ; Y2 = AtomPos[1].y() * cos (WinkelRad) - AtomPos[1].z() * sin (WinkelRad) ; Y3 = AtomPos[2].y() * cos (WinkelRad) - AtomPos[2].z() * sin (WinkelRad) ; Z2 = AtomPos[1].y() * sin (WinkelRad) + AtomPos[1].z() * cos (WinkelRad) ; Z3 = AtomPos[2].y() * sin (WinkelRad) + AtomPos[2].z() * cos (WinkelRad) ; *AtomPos[1][1] = Y2 ; *AtomPos[2][1] = Y3 ; *AtomPos[1][2] = Z2 ; *AtomPos[2][2] = Z3 ; AtomPos[1] = TestPos1 ; AtomPos[2] = TestPos2 ; GeoAnpass << "// Atomnummern: " << Atom[0] << " " << Atom[1] << " " << Atom[2] << endl << "/* Abbildungsmatrix:" << endl << Abbildung ; /* for (int Index = 0; Index < 3; ++Index) GeoAnpass << " Ortsvektor von Atom " << Atom[Index] << " (vor der Abbildung):" << endl << AtomPos[Index] << endl << " Ortsvektor von Atom " << Atom[Index] << " (nach der Abbildung):" << endl << Abbildung*(AtomPos[Index]-AtomPos[0]) << endl ; */ GeoAnpass << "*/" << endl ; GeoAnpass << ends ; // cerr << AtomPos[1] ; // cerr << Abbildung*TestPos1 << endl ; // cerr << AtomPos[2] ; // cerr << Abbildung*TestPos2 << endl ; // Jetzt alle Atome einlesen und die Extrempositionen nach der Transformation merken // cerr << "AtomPos[1] " << AtomPos[1] << endl ; // cerr << "AtomPos[2] " << AtomPos[2] << endl ; // zeilenweise von StdIn lesen und zeilenweise ausgeben. // wenn die Zeile den Text "automatische_Geometrieanpassung_einfuegen" // enthlt, dann an diese Zeile die Geometrieanpassung anhngen char Zeile [500] ; string TestString ; bool TestErgebnis ; // F.K.: make compatible to 3.5 cout << "#version 3.1 ;" << endl; while (cin) { cin.getline (Zeile,499) ; cout << Zeile << endl ; // jetzt auf das Schlsselwort testen istringstream SchlWortTester (Zeile) ; TestErgebnis = false ; SchlWortTester >> TestString ; while (SchlWortTester) { if (TestErgebnis = (TestString == "automatische_Geometrieanpassung_einfuegen")) { break ; } ; SchlWortTester >> TestString ; } // ggf. Geometrieanpassung ausgeben if (TestErgebnis) { cout << GeoAnpass.str() ; } } } return 0; } AICD-2.0.0/matrix.h0000775000175000017500000003564211215743000012674 0ustar zehaozehao//#define IRIX #ifndef matrix_h #define matrix_h #include #include #include #include #include using namespace std; #ifndef LINUX //const double PI = double (3.1415926) ; #endif enum MatrixTyp { Null, Einheit, Undefiniert } ; // Forward references for using templated friends // ---------------------------------------------- template class Matrix; template ostream& operator << (ostream& OutStream, const Matrix& M) ; template istream& operator >> (istream& InStream, Matrix& M) ; template Matrix operator / (const Matrix& Dividend, T Divisor) ; //template Matrix operator * (const Matrix& Faktor1, T Faktor2) ; //template Matrix operator * (T Faktor2, const Matrix& Faktor1) ; // Start of real definitions // -------------------------- template class Matrix #ifdef trace_on : virtual public trace #endif { int Spalten, Zeilen ; T* Daten ; T* EndDaten ; void DatenAllozierenKopieren (T* daten) ; void DatenAllozierenInitialisieren (MatrixTyp Typ) ; public: Matrix () ; Matrix (const Matrix&) ; Matrix (T* daten, int spalten, int zeilen) ; Matrix (MatrixTyp Typ, int spalten, int zeilen) ; Matrix (T* daten, int spalten = 3) ; Matrix (MatrixTyp Typ, int spalten = 3) ; virtual ~Matrix () ; bool operator == (const Matrix&) const ; inline bool operator != (const Matrix& m) const {return !(*this==m);}; Matrix& operator = (const Matrix&) ; Matrix& operator += (const Matrix& Summand) ; Matrix operator + (const Matrix& Summand) const ; Matrix operator - () const ; Matrix& operator -= (const Matrix& Summand) ; Matrix operator - (const Matrix& Summand) const ; T SkalarProdukt (const Matrix& Faktor) const ; Matrix KreuzProdukt (const Matrix& Faktor) const ; Matrix operator * (const Matrix& Faktor) const ; Matrix& operator *= (const Matrix& Faktor) ; Matrix& operator *= (T Faktor) ; Matrix& operator /= (T Divisor) ; T* operator [] (int ZeilenIndex) const ; T Isotropie () const ; T Anisotropie () const ; T FullAnisotropy () const ; T AntisymmetricAnisotropy () const ; void write (ostream& OutStream) const ; T x () const ; T y () const ; T z () const ; T Laenge () const ; Matrix ZeilenSpaltenVertauschen () ; #ifdef IRIX friend ostream& operator << <> (ostream& OutStream, const Matrix& M) ; friend istream& operator >> <> (istream& InStream, Matrix& M) ; // friend Matrix operator * <> (const Matrix& Faktor1, T Faktor2) ; // friend Matrix operator * <> (T Faktor2, const Matrix& Faktor1) ; friend Matrix operator / <> (const Matrix& Dividend, T Divisor) ; #else friend ostream& operator << <> (ostream& OutStream, const Matrix& M) ; friend istream& operator >> <> (istream& InStream, Matrix& M) ; friend Matrix operator / <> (const Matrix& Dividend, T Divisor) ; // friend Matrix operator * <> (const Matrix& Faktor1, T Faktor2) ; // friend Matrix operator * <> (T Faktor2, const Matrix& Faktor1) ; #endif } ; /*******************/ /* */ /* Hilfsfunktionen */ /* */ /*******************/ template inline T sqr (T Argument) { return (Argument*Argument) ; } /****************************************/ /* */ /* Klasse Matrix: private Funktionen */ /* */ /****************************************/ template void Matrix::DatenAllozierenKopieren (T* daten) { int Anzahl = Spalten*Zeilen ; Daten = new T [Anzahl] ; EndDaten = Daten + Anzahl ; if (daten) std::memcpy (Daten, daten, sizeof (T)*Anzahl) ; } template void Matrix::DatenAllozierenInitialisieren (MatrixTyp Typ) { DatenAllozierenKopieren (NULL) ; if (Typ != Undefiniert) for (T* TempDaten = Daten; TempDaten < EndDaten; TempDaten++) *TempDaten = 0 ; if (Typ == Einheit) for (T* TempDaten = Daten; TempDaten < EndDaten; TempDaten += Spalten+1) *TempDaten = 1 ; } /************************************************/ /* */ /* Klasse Matrix: Konstruktoren/Destruktoren */ /* */ /************************************************/ template Matrix::Matrix () : Spalten (0), Zeilen (0), Daten (NULL), EndDaten (NULL) #ifdef trace_on , trace ("Matrix") #endif { } template Matrix::Matrix (const Matrix& Original) : Spalten (Original.Spalten), Zeilen (Original.Zeilen) #ifdef trace_on , trace ("Matrix") #endif { DatenAllozierenKopieren (Original.Daten) ; } template Matrix::Matrix (T* daten, int spalten, int zeilen) : Spalten (spalten), Zeilen (zeilen) #ifdef trace_on , trace ("Matrix") #endif { DatenAllozierenKopieren (daten) ; } template Matrix::Matrix (T* daten, int spalten) : Spalten (spalten), Zeilen (spalten) #ifdef trace_on , trace ("Matrix") #endif { DatenAllozierenKopieren (daten) ; } template Matrix::Matrix (MatrixTyp Typ, int spalten, int zeilen) : Spalten (spalten), Zeilen (zeilen) #ifdef trace_on , trace ("Matrix") #endif { assert ((Typ != Einheit) || (zeilen == spalten)) ; DatenAllozierenInitialisieren (Typ) ; } template Matrix::Matrix (MatrixTyp Typ, int spalten) : Spalten (spalten), Zeilen (spalten) #ifdef trace_on , trace ("Matrix") #endif { DatenAllozierenInitialisieren (Typ) ; } template Matrix::~Matrix () { delete [] Daten ; } /********************************/ /* */ /* Klasse Matrix: Operatoren */ /* */ /********************************/ template bool Matrix::operator == (const Matrix& Vergleich) const { T* TempDaten1 = Daten ; T* TempDaten2 = Vergleich.Daten ; bool Ergebnis = ((Zeilen == Vergleich.Zeilen) && (Spalten == Vergleich.Spalten)) ; while (Ergebnis && (TempDaten1 < EndDaten)) Ergebnis = (TempDaten1++ == TempDaten2++) ; return (Ergebnis) ; } template Matrix& Matrix::operator = (const Matrix& Original) { if (this != &Original) { delete [] Daten ; Spalten = Original.Spalten ; Zeilen = Original.Zeilen ; DatenAllozierenKopieren (Original.Daten) ; } return (*this) ; } template Matrix& Matrix::operator += (const Matrix& Summand) { assert ((Spalten == Summand.Spalten) && (Zeilen == Summand.Zeilen)) ; T* SummandDaten = Summand.Daten ; for (T* TempDaten = Daten; TempDaten < EndDaten; *TempDaten++ += *SummandDaten++) ; return (*this) ; } template Matrix Matrix::operator + (const Matrix& Summand) const { Matrix TempMatrix = *this ; return (TempMatrix += Summand) ; } template Matrix Matrix::operator - () const { Matrix TempMatrix = *this ; for (T* TempDaten = TempMatrix.Daten; TempDaten < TempMatrix.EndDaten; *TempDaten = -*TempDaten++) ; return (TempMatrix) ; } template inline Matrix& Matrix::operator -= (const Matrix& Summand) { return (*this += -Summand) ; } template Matrix Matrix::operator - (const Matrix& Summand) const { Matrix TempMatrix = *this ; return (TempMatrix -= Summand) ; } template T Matrix::SkalarProdukt (const Matrix& Faktor) const { // Skalarprodukt assert ((Spalten == 1) && (Faktor.Spalten == 1) && (Zeilen == Faktor.Zeilen)) ; double Ergebnis = 0.0 ; T* TempDaten1 = Daten ; T* TempDaten2 = Faktor.Daten ; for (int zeilen = 0; zeilen < Zeilen; ++zeilen) Ergebnis += *TempDaten1++ * *TempDaten2++ ; return (Ergebnis) ; } template Matrix Matrix::KreuzProdukt (const Matrix& Faktor) const { // Skalarprodukt assert ((Spalten == 1) && (Faktor.Spalten == 1) && (Zeilen == Faktor.Zeilen) && (Zeilen == 3)) ; Matrix Ergebnis (Null,1,3) ; *Ergebnis [0] = (*(*this) [1]) * (*Faktor [2]) - (*(*this) [2]) * (*Faktor [1]) ; *Ergebnis [1] = (*(*this) [2]) * (*Faktor [0]) - (*(*this) [0]) * (*Faktor [2]) ; *Ergebnis [2] = (*(*this) [0]) * (*Faktor [1]) - (*(*this) [1]) * (*Faktor [0]) ; return (Ergebnis) ; } template Matrix Matrix::operator * (const Matrix& Faktor) const { assert (Spalten == Faktor.Zeilen) ; Matrix TempMatrix (Null, Faktor.Spalten, Zeilen) ; T* TempDaten = TempMatrix.Daten ; for (int zeilen = 0; zeilen < TempMatrix.Zeilen; zeilen++) { for (int spalten = 0; spalten < TempMatrix.Spalten; spalten++) { *TempDaten = 0 ; for (int Index = 0; Index < Spalten; Index++) { *TempDaten += (*this)[zeilen][Index] * Faktor[Index][spalten] ; } TempDaten++ ; } } return (TempMatrix) ; } template inline Matrix& Matrix::operator *= (const Matrix& Faktor) { return (*this = *this * Faktor) ; } template Matrix& Matrix::operator *= (T Faktor) { for (T* TempDaten = Daten; TempDaten < EndDaten; *TempDaten++ *= Faktor) ; return (*this) ; } template inline Matrix& Matrix::operator /= (T Divisor) { return (*this *= 1/Divisor) ; } template inline T* Matrix::operator [] (int ZeilenIndex) const { assert ((ZeilenIndex >= 0) && (ZeilenIndex < Zeilen)) ; return (Daten+ZeilenIndex*Spalten) ; } template Matrix Matrix::ZeilenSpaltenVertauschen () { Matrix Temp (Null,Zeilen,Spalten) ; for (int zeilen = 0; zeilen < Zeilen; zeilen++) { for (int spalten = 0; spalten < Spalten; spalten++) { Temp[spalten][zeilen] = (*this)[zeilen][spalten] ; } } return (Temp) ; } /**************************************************/ /* */ /* Klasse Matrix: friend Operatoren/Funktionen */ /* */ /**************************************************/ template Matrix operator * (const Matrix& Faktor1, T Faktor2) { Matrix TempMatrix (Faktor1) ; return (TempMatrix *= Faktor2) ; } template inline Matrix operator * (T Faktor2, const Matrix& Faktor1) { return (Faktor1*Faktor2) ; } template Matrix operator / (const Matrix& Dividend, T Divisor) { Matrix TempMatrix (Dividend) ; return (TempMatrix /= Divisor) ; } template ostream& operator << (ostream& OutStream, const Matrix& M) { //for (T* TempDaten = M.Daten; TempDaten < M.EndDaten; OutStream << *TempDaten++ << " ") ; for (int zeilen = 0; zeilen < M.Zeilen; zeilen++) { for (int spalten = 0; spalten < M.Spalten; spalten++) { OutStream << M[zeilen][spalten] << " " ; } OutStream << endl ; } return (OutStream) ; } template istream& operator >> (istream& InStream, Matrix& M) { //for (T* TempDaten = M.Daten; TempDaten < M.EndDaten; OutStream << *TempDaten++ << " ") ; for (int zeilen = 0; zeilen < M.Zeilen; zeilen++) { for (int spalten = 0; spalten < M.Spalten; spalten++) { InStream >> M[zeilen][spalten] ; } } return (InStream) ; } // specialize the input operator to avoid errors when // reading floating point numbers of a higher precision. eg. // Matrix >> double template <> istream& operator >> (istream& InStream, Matrix& M) { //for (T* TempDaten = M.Daten; TempDaten < M.EndDaten; OutStream << *TempDaten++ << " ") ; double d; for (int zeilen = 0; zeilen < M.Zeilen; zeilen++) { for (int spalten = 0; spalten < M.Spalten; spalten++) { InStream >> d; M[zeilen][spalten] = d; } } return (InStream); } template Matrix RotationsMatrix (int i_Koordinate, T T_Winkel) { Matrix Abbildung (Einheit,3,3) ; int i_klein = (i_Koordinate==0)? 1 : 0 ; int i_gross = (i_Koordinate==2)? 1 : 2 ; Abbildung[i_klein][i_klein] = cos (T_Winkel) ; Abbildung[i_gross][i_gross] = Abbildung[i_klein][i_klein] ; Abbildung[i_klein][i_gross] = - sin (T_Winkel) ; Abbildung[i_gross][i_klein] = - Abbildung[i_klein][i_gross] ; return (Abbildung) ; } /********************************************/ /* */ /* Klasse Matrix: ffentliche Funktionen */ /* */ /********************************************/ template T Matrix::Isotropie () const { assert (Spalten == Zeilen) ; T Ergebnis = 0 ; for (int Index = 0; Index < Spalten; Index++) Ergebnis += (*this)[Index][Index] ; return (Ergebnis / Spalten) ; } template T Matrix::Anisotropie () const { assert ((Spalten == 3) && (Zeilen == 3)) ; return (sqrt ( (0.5) * ( sqr( (*this)[0][0]-(*this)[1][1] ) + sqr( (*this)[1][1]-(*this)[2][2] ) + sqr( (*this)[2][2]-(*this)[0][0] ) + 1.5* ( sqr( (*this)[0][1]+(*this)[1][0] ) + sqr( (*this)[1][2]+(*this)[2][1] ) + sqr( (*this)[0][2]+(*this)[2][0] ) ) ) ) ) ; } template T Matrix::FullAnisotropy () const { assert ((Spalten == 3) && (Zeilen == 3)) ; return (sqrt ( abs ( (0.5) * ( sqr( (*this)[0][0]-(*this)[1][1] ) + sqr( (*this)[1][1]-(*this)[2][2] ) + sqr( (*this)[2][2]-(*this)[0][0] ) + 6* ( (*this)[0][1]*(*this)[1][0] + (*this)[1][2]*(*this)[2][1] + (*this)[0][2]*(*this)[2][0] ) ) ) ) ) ; } template T Matrix::AntisymmetricAnisotropy () const { assert ((Spalten == 3) && (Zeilen == 3)) ; return (sqrt ( abs ( (-0.75) * ( sqr( (*this)[0][1]-(*this)[1][0] ) + sqr( (*this)[1][2]-(*this)[2][1] ) + sqr( (*this)[0][2]-(*this)[2][0] ) ) ) ) ) ; } template inline void Matrix::write (ostream& OutStream) const { if (Daten) OutStream.write ((const char *) Daten,sizeof (T)*Spalten*Zeilen) ; } template T Matrix::x () const { assert ((Spalten == 1) && (Zeilen == 3)) ; return (Daten [0]) ; } template T Matrix::y () const { assert ((Spalten == 1) && (Zeilen == 3)) ; return (Daten [1]) ; } template T Matrix::z () const { assert ((Spalten == 1) && (Zeilen == 3)) ; return (Daten [2]) ; } template T Matrix::Laenge () const { assert ((Spalten == 1) && (Zeilen == 3)) ; return (T(sqrt(x()*x()+y()*y()+z()*z()))) ; } template Matrix RotationsMatrix (int i_Koordinate, T T_Winkel); /*******************/ /* */ /* Hilfsfunktionen */ /* */ /*******************/ template inline T sqr (T Argument); #endif AICD-2.0.0/povray-AICD-templates/0000775000175000017500000000000012664120054015223 5ustar zehaozehaoAICD-2.0.0/povray-AICD-templates/RenderMich-3.op.ol.pov0000775000175000017500000000443511215743000021161 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* /*object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale <6,6,6> translate <-57,-43,0> } */ */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } // object { Pfeile } rotate <0,0,90> translate < 0,0,0 > scale 6 } #declare MolUndMag= union { object { Molekuel scale 4 } /* object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } */ rotate <0,0,90> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/res1600.ini0000775000175000017500000000363711215743000017031 0ustar zehaozehao; PERSISTENCE OF VISION RAY TRACER ; ; POV-Ray VERSION 3.0 ; ; SAMPLE POVRAY.INI FILE ; ; This file contains options which control how POV-Ray does its job. ; The file should be placed in the same directory as POVRAY.EXE and ; it will automaticaly read when POVRAY is run. ; ; The general form of the options is "Variable=value". Everything ; between the equals sign and the end of the line is considered part ; of the value. The spacing and layout is free-form but only one option ; per line is allowed. Variables and values are not case-sensitive. ; ; Note: characters after a semi-colon are treated as a comment ; ; Traditional POV-Ray switches beginning with + or - are also allowed ; and they may be given with more than one switch per line. ; ; These options have been put in this file because they will help ; you get up and running quickly. This file assumes you have installed ; the program in the /usr/local/lib directory. If you have installed ; the program on a directory you must edit the Library_Path lines below. ; See the general and Linux specific documentation for full instructions ; on how to use INI options. ; ; Add your own options at the bottom and/or edit these to suit. ; ; ; Width of image in pixels. Accepts integer values. ; Width = 1600 ; ; ; Height of image in pixels. Accepts integer values. ; Height = 1200 ; ; ; Turns pause when done feature off/on. Accepts boolean values. ; Pause_when_Done = on ; ; ; Sets minimum number of objects before auto bounding kicks in. ; Bounding_Threshold = 3 ; ; ; Test for user abort with any keypress every 100 pixels. ; Test_Abort=On Test_Abort_Count=100 ; ; Specify path to search for any files not found in current ; directory. Up to 25 such paths may be specified. Library_Path=/usr/lib/povray3 Library_Path=/usr/lib/povray3/include ; ; ; eigene Erweiterungen ; Display=true AICD-2.0.0/povray-AICD-templates/preview.ini0000775000175000017500000000005311215743000017377 0ustar zehaozehaoPreview_Start_Size=32 Width=640 Height=480 AICD-2.0.0/povray-AICD-templates/RenderMich-3.2.pov0000775000175000017500000000445711215743000020277 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale 6 translate <-57,-43,0> } */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } object { Pfeile } rotate <0,0,90> rotate <10,10,10> translate < 0,0,0 > scale 6 } #declare MolUndMag= union { object { Molekuel scale 4 } object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } rotate <0,0,90> rotate <10,10,10> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/RenderMich-3.2.ol.op.kl.pov0000775000175000017500000000452611215743000021727 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* /*object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale <6*0.6666,6,6> translate <-57,-43,0> } */ */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } // object { Pfeile } rotate <0,0,90> rotate <10,10,10> translate < 0,0,0 > scale 6*0.6666 } #declare MolUndMag= union { object { Molekuel scale 4*0.6666 } /* object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } */ rotate <0,0,90> rotate <10,10,10> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/RenderMich-4.4.pov0000775000175000017500000000447311215743000020300 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale 6 translate <-57,-43,0> } */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } object { Pfeile } rotate <0,0,90> translate < 0,0,0 > scale 6 #include "Rotate.inc" } #declare MolUndMag= union { object { Molekuel scale 4 } object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } rotate <0,0,90> #include "Rotate.inc" } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/RenderMich-3.2.op.pov0000775000175000017500000000446611215743000020714 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale 6 translate <-57,-43,0> } */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } // object { Pfeile } rotate <0,0,90> rotate <10,10,10> translate < 0,0,0 > scale 6 } #declare MolUndMag= union { object { Molekuel scale 4 } /* object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } */ rotate <0,0,90> rotate <10,10,10> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/RenderMich-3.2.mp.pov0000775000175000017500000000445711215743000020712 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale 6 translate <-57,-43,0> } */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } object { Pfeile } rotate <0,0,90> rotate <10,10,10> translate < 0,0,0 > scale 6 } #declare MolUndMag= union { object { Molekuel scale 4 } object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } rotate <0,0,90> rotate <10,10,10> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/RenderMich-3.op.kl.ol.pov0000775000175000017500000000446211215743000021566 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* /*object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale <6*0.6666,6,6> translate <-57,-43,0> } */ */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } // object { Pfeile } rotate <0,0,90> translate < 0,0,0 > scale 6*0.6666 } #declare MolUndMag= union { object { Molekuel scale 4*0.6666 } /* object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } */ rotate <0,0,90> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/RenderMich-3.2.geo.kl.pov0000775000175000017500000000464611215743000021455 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale <6*0.6666,6,6> translate <-57,-43,0> } */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } object { Pfeile } // automatische_Geometrieanpassung_einfuegen rotate <0,0,90> rotate <10,10,10> translate < 0,0,0 > scale 6*0.6666 } #declare MolUndMag= union { object { Molekuel scale 4*0.6666 } object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } // automatische_Geometrieanpassung_einfuegen rotate <0,0,90> rotate <10,10,10> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/RenderMich-3.mp.pov0000775000175000017500000000441311215743000020542 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale 6 translate <-57,-43,0> } */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } object { Pfeile } rotate <0,0,90> translate < 0,0,0 > scale 6 } #declare MolUndMag= union { object { Molekuel scale 4 } object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } rotate <0,0,90> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/RenderMich-4.1.pov0000775000175000017500000000306011215743000020264 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale 6 translate <-57,-43,0> } */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } rotate <0,0,90> translate < 0,0,0 > scale 6 #include "Rotate.inc" } //-------------------------------------// object { MolUndIso scale 3 translate < -10,0,0 > } AICD-2.0.0/povray-AICD-templates/RenderMich-3.2.kl.ol.pov0000775000175000017500000000451711215743000021312 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* /*object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale <6*0.6666,6,6> translate <-57,-43,0> } */ */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } object { Pfeile } rotate <0,0,90> rotate <10,10,10> translate < 0,0,0 > scale 6*0.6666 } #declare MolUndMag= union { object { Molekuel scale 4*0.6666 } object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } rotate <0,0,90> rotate <10,10,10> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/RenderMich-3.2.mp.geo.pov0000775000175000017500000000461311215743000021455 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale 6 translate <-57,-43,0> } */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } object { Pfeile } // automatische_Geometrieanpassung_einfuegen rotate <0,0,90> rotate <10,10,10> translate < 0,0,0 > scale 6 } #declare MolUndMag= union { object { Molekuel scale 4 } object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } // automatische_Geometrieanpassung_einfuegen rotate <0,0,90> rotate <10,10,10> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/RenderMich-3.kl.geo.pov0000775000175000017500000000460211215743000021305 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale <6*0.6666,6,6> translate <-57,-43,0> } */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } object { Pfeile } // automatische_Geometrieanpassung_einfuegen rotate <0,0,90> translate < 0,0,0 > scale 6*0.6666 } #declare MolUndMag= union { object { Molekuel scale 4*0.6666 } object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } // automatische_Geometrieanpassung_einfuegen rotate <0,0,90> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/RenderMich-3.2.ol.pov0000775000175000017500000000446411215743000020706 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* /*object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale 6 translate <-57,-43,0> } */ */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } object { Pfeile } rotate <0,0,90> rotate <10,10,10> translate < 0,0,0 > scale 6 } #declare MolUndMag= union { object { Molekuel scale 4 } object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } rotate <0,0,90> rotate <10,10,10> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/res2400-q.ini0000775000175000017500000000365711215743000017270 0ustar zehaozehao; PERSISTENCE OF VISION RAY TRACER ; ; POV-Ray VERSION 3.0 ; ; SAMPLE POVRAY.INI FILE ; ; This file contains options which control how POV-Ray does its job. ; The file should be placed in the same directory as POVRAY.EXE and ; it will automaticaly read when POVRAY is run. ; ; The general form of the options is "Variable=value". Everything ; between the equals sign and the end of the line is considered part ; of the value. The spacing and layout is free-form but only one option ; per line is allowed. Variables and values are not case-sensitive. ; ; Note: characters after a semi-colon are treated as a comment ; ; Traditional POV-Ray switches beginning with + or - are also allowed ; and they may be given with more than one switch per line. ; ; These options have been put in this file because they will help ; you get up and running quickly. This file assumes you have installed ; the program in the /usr/local/lib directory. If you have installed ; the program on a directory you must edit the Library_Path lines below. ; See the general and Linux specific documentation for full instructions ; on how to use INI options. ; ; Add your own options at the bottom and/or edit these to suit. ; ; ; Width of image in pixels. Accepts integer values. ; Width = 2400 ; ; ; Height of image in pixels. Accepts integer values. ; Height = 1800 ; ; ; Turns pause when done feature off/on. Accepts boolean values. ; Pause_when_Done = on ; ; ; Sets minimum number of objects before auto bounding kicks in. ; Bounding_Threshold = 3 ; ; ; Test for user abort with any keypress every 100 pixels. ; Test_Abort=On Test_Abort_Count=100 ; ; Specify path to search for any files not found in current ; directory. Up to 25 such paths may be specified. Library_Path=/usr/lib/povray3 Library_Path=/usr/lib/povray3/include ; ; ; eigene Erweiterungen ; Display=false AntiAlias=true AICD-2.0.0/povray-AICD-templates/res1600-q.ini0000775000175000017500000000364011215743000017261 0ustar zehaozehao; PERSISTENCE OF VISION RAY TRACER ; ; POV-Ray VERSION 3.0 ; ; SAMPLE POVRAY.INI FILE ; ; This file contains options which control how POV-Ray does its job. ; The file should be placed in the same directory as POVRAY.EXE and ; it will automaticaly read when POVRAY is run. ; ; The general form of the options is "Variable=value". Everything ; between the equals sign and the end of the line is considered part ; of the value. The spacing and layout is free-form but only one option ; per line is allowed. Variables and values are not case-sensitive. ; ; Note: characters after a semi-colon are treated as a comment ; ; Traditional POV-Ray switches beginning with + or - are also allowed ; and they may be given with more than one switch per line. ; ; These options have been put in this file because they will help ; you get up and running quickly. This file assumes you have installed ; the program in the /usr/local/lib directory. If you have installed ; the program on a directory you must edit the Library_Path lines below. ; See the general and Linux specific documentation for full instructions ; on how to use INI options. ; ; Add your own options at the bottom and/or edit these to suit. ; ; ; Width of image in pixels. Accepts integer values. ; Width = 1600 ; ; ; Height of image in pixels. Accepts integer values. ; Height = 1200 ; ; ; Turns pause when done feature off/on. Accepts boolean values. ; Pause_when_Done = on ; ; ; Sets minimum number of objects before auto bounding kicks in. ; Bounding_Threshold = 3 ; ; ; Test for user abort with any keypress every 100 pixels. ; Test_Abort=On Test_Abort_Count=100 ; ; Specify path to search for any files not found in current ; directory. Up to 25 such paths may be specified. Library_Path=/usr/lib/povray3 Library_Path=/usr/lib/povray3/include ; ; ; eigene Erweiterungen ; Display=false AICD-2.0.0/povray-AICD-templates/RenderMich-3.kl.pov0000775000175000017500000000444611215743000020542 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale <6*0.6666,6,6> translate <-57,-43,0> } */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } object { Pfeile } rotate <0,0,90> translate < 0,0,0 > scale 6*0.6666 } #declare MolUndMag= union { object { Molekuel scale 4*0.6666 } object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } rotate <0,0,90> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/RenderMich-3.gr.pov0000775000175000017500000000443511215743000020542 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale <6*1.5,6,6> translate <-57,-43,0> } */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } object { Pfeile } rotate <0,0,90> translate < 0,0,0 > scale 6*1.5 } #declare MolUndMag= union { object { Molekuel scale 4*1.5 } object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } rotate <0,0,90> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/RenderMich-3.gr.op.pov0000775000175000017500000000444411215743000021157 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale <6*1.5,6,6> translate <-57,-43,0> } */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } // object { Pfeile } rotate <0,0,90> translate < 0,0,0 > scale 6*1.5 } #declare MolUndMag= union { object { Molekuel scale 4*1.5 } /* object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } */ rotate <0,0,90> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/RenderMich-3.2.op.gr.pov0000775000175000017500000000451011215743000021311 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale <6*1.5,6,6> translate <-57,-43,0> } */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } // object { Pfeile } rotate <0,0,90> rotate <10,10,10> translate < 0,0,0 > scale 6*1.5 } #declare MolUndMag= union { object { Molekuel scale 4*1.5 } /* object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } */ rotate <0,0,90> rotate <10,10,10> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/RenderMich-3.kl.op.ol.pov0000775000175000017500000000446211215743000021566 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* /*object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale <6*0.6666,6,6> translate <-57,-43,0> } */ */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } // object { Pfeile } rotate <0,0,90> translate < 0,0,0 > scale 6*0.6666 } #declare MolUndMag= union { object { Molekuel scale 4*0.6666 } /* object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } */ rotate <0,0,90> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/RenderMich-3.op.pov0000775000175000017500000000442211215743000020544 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale 6 translate <-57,-43,0> } */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } // object { Pfeile } rotate <0,0,90> translate < 0,0,0 > scale 6 } #declare MolUndMag= union { object { Molekuel scale 4 } /* object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } */ rotate <0,0,90> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/RenderMich-3.2.ol.kl.pov0000775000175000017500000000451711215743000021312 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* /*object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale <6*0.6666,6,6> translate <-57,-43,0> } */ */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } object { Pfeile } rotate <0,0,90> rotate <10,10,10> translate < 0,0,0 > scale 6*0.6666 } #declare MolUndMag= union { object { Molekuel scale 4*0.6666 } object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } rotate <0,0,90> rotate <10,10,10> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/RenderMich-3.mp.geo.pov0000775000175000017500000000454711215743000021323 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale 6 translate <-57,-43,0> } */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } object { Pfeile } // automatische_Geometrieanpassung_einfuegen rotate <0,0,90> translate < 0,0,0 > scale 6 } #declare MolUndMag= union { object { Molekuel scale 4 } object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } // automatische_Geometrieanpassung_einfuegen rotate <0,0,90> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/RenderMich-3.2.op.ol.pov0000775000175000017500000000450111215743000021313 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* /*object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale <6,6,6> translate <-57,-43,0> } */ */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } // object { Pfeile } rotate <0,0,90> rotate <10,10,10> translate < 0,0,0 > scale 6 } #declare MolUndMag= union { object { Molekuel scale 4 } /* object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } */ rotate <0,0,90> rotate <10,10,10> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/res640.ini0000775000175000017500000000014611215743000016744 0ustar zehaozehao;; Persistence Of Vision raytracer version 3.0 sample INI file. ;; RES640.INI ;; Width=640 Height=480 AICD-2.0.0/povray-AICD-templates/RenderMich-3.ol.kl.op.pov0000775000175000017500000000446211215743000021566 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* /*object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale <6*0.6666,6,6> translate <-57,-43,0> } */ */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } // object { Pfeile } rotate <0,0,90> translate < 0,0,0 > scale 6*0.6666 } #declare MolUndMag= union { object { Molekuel scale 4*0.6666 } /* object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } */ rotate <0,0,90> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/res800.ini0000775000175000017500000000014611215743000016742 0ustar zehaozehao;; Persistence Of Vision raytracer version 3.0 sample INI file. ;; RES800.INI ;; Width=800 Height=600 AICD-2.0.0/povray-AICD-templates/RenderMich-3.1.gr.pov0000775000175000017500000000521511215743000020676 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale <6*1.5,6,6> translate <-57,-43,0> } */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } object { Pfeile } matrix < -0.149237, -0.018321, 0.988631, -0.988753, 0.012671, -0.149021, -0.009797, -0.999752, -0.020006, 0.000000, 0.000000, 0.000000 > rotate <0,0,90> translate < 0,0,0 > scale 6*1.5 } #declare MolUndMag= union { object { Molekuel scale 4*1.5 } object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } matrix < -0.149237, -0.018321, 0.988631, -0.988753, 0.012671, -0.149021, -0.009797, -0.999752, -0.020006, 0.000000, 0.000000, 0.000000 > rotate <0,0,90> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/RenderMich-3.2.ol.op.pov0000775000175000017500000000450111215743000021313 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* /*object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale <6,6,6> translate <-57,-43,0> } */ */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } // object { Pfeile } rotate <0,0,90> rotate <10,10,10> translate < 0,0,0 > scale 6 } #declare MolUndMag= union { object { Molekuel scale 4 } /* object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } */ rotate <0,0,90> rotate <10,10,10> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/RenderMich-3.2.kl.ol.op.pov0000775000175000017500000000452611215743000021727 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* /*object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale <6*0.6666,6,6> translate <-57,-43,0> } */ */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } // object { Pfeile } rotate <0,0,90> rotate <10,10,10> translate < 0,0,0 > scale 6*0.6666 } #declare MolUndMag= union { object { Molekuel scale 4*0.6666 } /* object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } */ rotate <0,0,90> rotate <10,10,10> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/RenderMich-3.2.gr.op.pov0000775000175000017500000000451011215743000021311 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale <6*1.5,6,6> translate <-57,-43,0> } */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } // object { Pfeile } rotate <0,0,90> rotate <10,10,10> translate < 0,0,0 > scale 6*1.5 } #declare MolUndMag= union { object { Molekuel scale 4*1.5 } /* object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } */ rotate <0,0,90> rotate <10,10,10> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/RenderMich-3.pov0000775000175000017500000000441311215743000020127 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale 6 translate <-57,-43,0> } */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } object { Pfeile } rotate <0,0,90> translate < 0,0,0 > scale 6 } #declare MolUndMag= union { object { Molekuel scale 4 } object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } rotate <0,0,90> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/AICD-pov.ini0000775000175000017500000000364011215743000017225 0ustar zehaozehao; PERSISTENCE OF VISION RAY TRACER ; ; POV-Ray VERSION 3.0 ; ; SAMPLE POVRAY.INI FILE ; ; This file contains options which control how POV-Ray does its job. ; The file should be placed in the same directory as POVRAY.EXE and ; it will automaticaly read when POVRAY is run. ; ; The general form of the options is "Variable=value". Everything ; between the equals sign and the end of the line is considered part ; of the value. The spacing and layout is free-form but only one option ; per line is allowed. Variables and values are not case-sensitive. ; ; Note: characters after a semi-colon are treated as a comment ; ; Traditional POV-Ray switches beginning with + or - are also allowed ; and they may be given with more than one switch per line. ; ; These options have been put in this file because they will help ; you get up and running quickly. This file assumes you have installed ; the program in the /usr/local/lib directory. If you have installed ; the program on a directory you must edit the Library_Path lines below. ; See the general and Linux specific documentation for full instructions ; on how to use INI options. ; ; Add your own options at the bottom and/or edit these to suit. ; ; ; Width of image in pixels. Accepts integer values. ; Width = 1600 ; ; ; Height of image in pixels. Accepts integer values. ; Height = 1200 ; ; ; Turns pause when done feature off/on. Accepts boolean values. ; Pause_when_Done = on ; ; ; Sets minimum number of objects before auto bounding kicks in. ; Bounding_Threshold = 3 ; ; ; Test for user abort with any keypress every 100 pixels. ; Test_Abort=On Test_Abort_Count=100 ; ; Specify path to search for any files not found in current ; directory. Up to 25 such paths may be specified. Library_Path=/usr/lib/povray3 Library_Path=/usr/lib/povray3/include ; ; ; eigene Erweiterungen ; Display=false AICD-2.0.0/povray-AICD-templates/RenderMich-3.2.op.kl.ol.pov0000775000175000017500000000452611215743000021727 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* /*object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale <6*0.6666,6,6> translate <-57,-43,0> } */ */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } // object { Pfeile } rotate <0,0,90> rotate <10,10,10> translate < 0,0,0 > scale 6*0.6666 } #declare MolUndMag= union { object { Molekuel scale 4*0.6666 } /* object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } */ rotate <0,0,90> rotate <10,10,10> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/RenderMich-3.ol.pov0000775000175000017500000000442011215743000020536 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* /*object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale 6 translate <-57,-43,0> } */ */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } object { Pfeile } rotate <0,0,90> translate < 0,0,0 > scale 6 } #declare MolUndMag= union { object { Molekuel scale 4 } object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } rotate <0,0,90> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/RenderMich-3.kl.ol.pov0000775000175000017500000000445311215743000021151 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* /*object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale <6*0.6666,6,6> translate <-57,-43,0> } */ */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } object { Pfeile } rotate <0,0,90> translate < 0,0,0 > scale 6*0.6666 } #declare MolUndMag= union { object { Molekuel scale 4*0.6666 } object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } rotate <0,0,90> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/RenderMich-3.2.kl.pov0000775000175000017500000000451211215743000020674 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale <6*0.6666,6,6> translate <-57,-43,0> } */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } object { Pfeile } rotate <0,0,90> rotate <10,10,10> translate < 0,0,0 > scale 6*0.6666 } #declare MolUndMag= union { object { Molekuel scale 4*0.6666 } object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } rotate <0,0,90> rotate <10,10,10> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/res640-q.ini0000775000175000017500000000016411215743000017202 0ustar zehaozehao;; Persistence Of Vision raytracer version 3.0 sample INI file. ;; RES640.INI ;; Width=640 Display=false Height=480 AICD-2.0.0/povray-AICD-templates/RenderMich-4.2.pov0000775000175000017500000000310411215743000020264 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale 6 translate <-57,-43,0> } */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } object { Pfeile } rotate <0,0,90> translate < 0,0,0 > scale 6 #include "Rotate.inc" } //-------------------------------------// object { MolUndIso scale 3 translate < -10,0,0 > } AICD-2.0.0/povray-AICD-templates/RenderMich-3.2.kl.op.pov0000775000175000017500000000452111215743000021311 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale <6*0.6666,6,6> translate <-57,-43,0> } */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } // object { Pfeile } rotate <0,0,90> rotate <10,10,10> translate < 0,0,0 > scale 6*0.6666 } #declare MolUndMag= union { object { Molekuel scale 4*0.6666 } /* object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } */ rotate <0,0,90> rotate <10,10,10> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/res120.ini0000775000175000017500000000014511215743000016734 0ustar zehaozehao;; Persistence Of Vision raytracer version 3.0 sample INI file. ;; RES120.INI ;; Width=120 Height=90 AICD-2.0.0/povray-AICD-templates/RenderMich-3.kl.op.pov0000775000175000017500000000445511215743000021157 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale <6*0.6666,6,6> translate <-57,-43,0> } */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } // object { Pfeile } rotate <0,0,90> translate < 0,0,0 > scale 6*0.6666 } #declare MolUndMag= union { object { Molekuel scale 4*0.6666 } /* object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } */ rotate <0,0,90> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/RenderMich-3.ol.op.pov0000775000175000017500000000443511215743000021161 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* /*object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale <6,6,6> translate <-57,-43,0> } */ */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } // object { Pfeile } rotate <0,0,90> translate < 0,0,0 > scale 6 } #declare MolUndMag= union { object { Molekuel scale 4 } /* object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } */ rotate <0,0,90> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/RenderMich-3.op.ol.kl.pov0000775000175000017500000000446211215743000021566 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* /*object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale <6*0.6666,6,6> translate <-57,-43,0> } */ */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } // object { Pfeile } rotate <0,0,90> translate < 0,0,0 > scale 6*0.6666 } #declare MolUndMag= union { object { Molekuel scale 4*0.6666 } /* object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } */ rotate <0,0,90> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/RenderMich-3.kl.ol.op.pov0000775000175000017500000000446211215743000021566 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* /*object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale <6*0.6666,6,6> translate <-57,-43,0> } */ */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } // object { Pfeile } rotate <0,0,90> translate < 0,0,0 > scale 6*0.6666 } #declare MolUndMag= union { object { Molekuel scale 4*0.6666 } /* object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } */ rotate <0,0,90> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/RenderMich-3.ol.op.kl.pov0000775000175000017500000000446211215743000021566 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* /*object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale <6*0.6666,6,6> translate <-57,-43,0> } */ */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } // object { Pfeile } rotate <0,0,90> translate < 0,0,0 > scale 6*0.6666 } #declare MolUndMag= union { object { Molekuel scale 4*0.6666 } /* object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } */ rotate <0,0,90> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/RenderMich-3.2.kl.geo.pov0000775000175000017500000000464611215743000021455 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale <6*0.6666,6,6> translate <-57,-43,0> } */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } object { Pfeile } // automatische_Geometrieanpassung_einfuegen rotate <0,0,90> rotate <10,10,10> translate < 0,0,0 > scale 6*0.6666 } #declare MolUndMag= union { object { Molekuel scale 4*0.6666 } object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } // automatische_Geometrieanpassung_einfuegen rotate <0,0,90> rotate <10,10,10> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/res1024-q.ini0000775000175000017500000000025511215743000017260 0ustar zehaozehao;; Persistence Of Vision raytracer version 3.0 sample INI file. ;; RES1K.INI ;; Width=1024 Height=768 ; ; ; eigene Erweiterungen ; Display=false AntiAlias=true Jitter=false AICD-2.0.0/povray-AICD-templates/RenderMich-3.op.kl.pov0000775000175000017500000000445511215743000021157 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale <6*0.6666,6,6> translate <-57,-43,0> } */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } // object { Pfeile } rotate <0,0,90> translate < 0,0,0 > scale 6*0.6666 } #declare MolUndMag= union { object { Molekuel scale 4*0.6666 } /* object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } */ rotate <0,0,90> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/RenderMich-3.ol.kl.pov0000775000175000017500000000445311215743000021151 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* /*object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale <6*0.6666,6,6> translate <-57,-43,0> } */ */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } object { Pfeile } rotate <0,0,90> translate < 0,0,0 > scale 6*0.6666 } #declare MolUndMag= union { object { Molekuel scale 4*0.6666 } object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } rotate <0,0,90> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/RenderMich-4.3.pov0000775000175000017500000000430511215743000020271 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale 6 translate <-57,-43,0> } */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } rotate <0,0,90> translate < 0,0,0 > scale 6 #include "Rotate.inc" } #declare MolUndMag= union { object { Molekuel scale 4 } rotate <0,0,90> #include "Rotate.inc" } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/periodic.tab0000775000175000017500000000372011215743000017507 0ustar zehaozehao# This is the periodic table for PovChem 1.0. # # Each line must have, in this order: Z, full element name, element symbol, # vdW radius (in Angstroms), and three colors - red, green, and blue - values # from 0.0 to 1.0. Values should be separated by commas. Elements can be listed # in any order and the table need not be complete. # # Blank lines and lines beginning with "#" are ignored. Case insensitive. # # Z name symbol vdW radius rgb color triplet # ----------------------------------------------------------- 1 , Hydrogen , H , 1.20 , 0.8 , 0.8 , 0.8 3 , Lithium , Li , 1.2 , 0.7 , 0.7 , 0.7 5 , Boron , B , 0.8 , 0.9 , 0.4 , 0.0 6 , Carbon , C , 1.70 , 0.3 , 0.3 , 0.3 7 , Nitrogen , N , 1.55 , 0.2 , 0.2 , 0.8 8 , Oxygen , O , 1.52 , 0.8 , 0.2 , 0.2 9 , Fluorine , F , 1.47 , 0.7 , 0.85 , 0.45 11 , Sodium , Na , 1.6 , 0.6 , 0.6 , 0.6 12 , Magnesium , Mg , 1.4 , 0.6 , 0.6 , 0.7 13 , Aluminum , Al , 1.3 , 0.0 , 0.74 , 0.65 14 , Silicon , Si , 2.10 , 0.7 , 0.7 , 0.3 15 , Phosphorus , P , 1.80 , 0.1 , 0.7 , 0.3 16 , Sulfur , S , 1.80 , 0.95 , 0.9 , 0.2 17 , Chlorine , Cl , 1.75 , 0.15 , 0.5 , 0.1 19 , Potassium , K , 2.0 , 0.5 , 0.5 , 0.5 20 , Calcium , Ca , 1.7 , 0.8 , 0.8 , 0.7 35 , Bromine , Br , 1.85 , 0.5 , 0.08 , 0.12 53 , Iodine , I , 1.98 , 0.5 , 0.1 , 0.5 26, Iron , Fe , 1.80 , 0.4 ,0.4 , 0.4 # # This line must be present, and defines the default vdW radius and color # for an atom for which PovChem cannot determine the element. You can change # the vdW radius and color, but leave the first three values as they are. # 0 , Unknown , ? , 1.60 , 0.4 , 0.4 , 0.4 AICD-2.0.0/povray-AICD-templates/RenderMich-3.2.op.ol.kl.pov0000775000175000017500000000452611215743000021727 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* /*object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale <6*0.6666,6,6> translate <-57,-43,0> } */ */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } // object { Pfeile } rotate <0,0,90> rotate <10,10,10> translate < 0,0,0 > scale 6*0.6666 } #declare MolUndMag= union { object { Molekuel scale 4*0.6666 } /* object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } */ rotate <0,0,90> rotate <10,10,10> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/RenderMich-3.2.op.kl.pov0000775000175000017500000000452111215743000021311 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale <6*0.6666,6,6> translate <-57,-43,0> } */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } // object { Pfeile } rotate <0,0,90> rotate <10,10,10> translate < 0,0,0 > scale 6*0.6666 } #declare MolUndMag= union { object { Molekuel scale 4*0.6666 } /* object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } */ rotate <0,0,90> rotate <10,10,10> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/RenderMich-3.2.gr.pov0000775000175000017500000000450111215743000020674 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale <6*1.5,6,6> translate <-57,-43,0> } */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } object { Pfeile } rotate <0,0,90> rotate <10,10,10> translate < 0,0,0 > scale 6*1.5 } #declare MolUndMag= union { object { Molekuel scale 4*1.5 } object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } rotate <0,0,90> rotate <10,10,10> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/povchem.cfg0000775000175000017500000003445211215743000017351 0ustar zehaozehao# This is the configuration file for PovChem 1.0. # # The options in this file serve two purposes. When running PovChem in the # usual interactive mode, these options define the default answers to the # various questions PovChem asks. For the most part, it just saves typing. # These options are in the first section below. # # However, there are some options that can *only* be changed via this # configuration file. Those options are in the second section below. # # When running PovChem non-interactively via the "-default" command-line # switch, the options in this file fully set up the model to be created. # This way PovChem can be used, say, by animation scripts or other applications # that require multiple molecules to be processed, so that you don't have to # answer PovChem's questions 500 times... # # Each line must have, in this order: the name of the option, an '=' symbol, # and the option's value(s). Multiple values should be separated by commas. # Options can be listed in any order, and not all options need be defined # since there are built-in defaults (indicated in the text before each # variable). If you don't want to change from the default, just put a '#' # at the beginning of the option line or leave the line blank after the '='. # # Blank lines and lines beginning with "#" are ignored. Options and values # are case insensitive except filenames on some platforms. If an option is # specified more than once, the last definition will be used. # # All numbers are in Angstroms, except for color rgb values which can range # from 0.0 to 1.0. No quotation marks are needed for any variable. # ############################################# # OPTIONS THAT CAN BE OVERRIDDEN AT RUNTIME # ############################################# # 'PeriodicTable' is the file you want to use for PovChem's element # definitions. Default is "periodic.tab". # #PeriodicTable = other.tab # 'Model' is the basic image type; can be CPK, BallAndStick, or Cylinder. # Default is Cylinder. # Model = Cylinder # The basic style of coloring for Cylinder models, or for the atoms in CPK # or BallAndStick models; can be ByElement, ByPDB, or AllTheSame. If # the latter, the Default(Red,Green,Blue) values below will be used. If # ByPDB, the next option after this defines which PDB fields to use. See # the manual for more on how colors are assigned. Default is ByElement. # Coloring = ByElement # If Coloring is ByDB, 'PDBFields' says which PDB fields to color by; can # be Residue (by residue name), Chain (by chain i.d.), ResChSeq (by # residue name, chain i.d., and sequence number), or ResElem (separate # colors for each element for each residue). See the manual for more # details. Default is ResChSeq. # PDBFields = ResChSeq # If Model is BallAndStick, 'StickColoring' says how to color the sticks, # with exactly the same options as the 'Coloring' of the balls. Default is # ByPDB. # StickColoring = ByPDB # If Model is BallAndStick and *both* 'Coloring' (of the balls) and # 'StickColoring' are ByPDB, then you have the choice of either using the # same color list for the sticks as for the balls (so that the color of the # balls always matches the ends of the sticks), or using a different set of # PDB fields for the sticks. 'ColorSticksLikeBalls', either Yes or No, makes # this decision. If No, then 'StickPDBFields' says which PDB fields to # use for the stick coloring, with the same options as PDBFields above. # Default is No and Residue, respectively. # ColorSticksLikeBalls = No StickPDBFields = Residue # These three define the color for CPK atoms or Balls (in Ball and Stick model) # colored AllTheSame. Default is light purple: 0.6, 0.2, and 0.9. # AllAtomRed = 0.6 AllAtomGreen = 0.2 AllAtomBlue = 0.9 # These three define the color for Cylinders or Sticks (in Ball and Stick model) # colored AllTheSame. Default is light cyan: 0.2, 0.8, and 0.5. # AllBondRed = 0.2 AllBondGreen = 0.8 AllBondBlue = 0.5 # 'CylinderRadius' is the radius of the bonds when using the Cylinder model. # Default is 0.25. # CylinderRadius = 0.25 # If the Model is BallAndStick, 'BallRadiusType' determines how the balls # are sized; can be Proportional for size proportional to vdW radius, or # Constant. The next two options after this are thus related to this one. # Default is Proportional. # BallRadiusType = Proportional # If BallRadiusType is Proportional, 'Proportion' is the proportionality # constant; i.e. radius=(vdW radius)*Proportion. Default is 0.2. # Proportion = 0.2 # If BallRadiusType is Constant, 'BallRadius' is the radius for all the balls. # Default is 0.3. # BallRadius = 0.3 # For BallAndStick Model, 'OrderThickness' can be either Constant to make all # sticks the same radius, or Proportional to make thickness vary with bond # order. Default is Constant. # # See also the next option, and also the (Double,Triple,HighOrder)Factor # section below, as these can only be changed via this config file to # determine the relative thickness of higher-ordered bonds. # OrderThickness = Constant # 'StickRadius' is the radius of the bonds when OrderThickness above is # Constant, or the radius of single-order bonds when OrderThickness is # Proportional. Default is 0.1. # StickRadius = 0.1 # For a bond that has different colored ends, 'ColorSplit' says where to change # color along the length of the bond. If Equal, the color changes halfway. If # Proportional, the color changes at a point proportional to the 'Power' (see # this option below) of the vdW radii - so that a smaller atom will have a # smaller portion of the bond colored by that atom. If Shaded, the color will # change smoothly along the bond so that there is no sharp color change. # Default is Proportional. # ColorSplit = Proportional # These next several control the hydrogen bond calculator. # # 'FindHBonds' says whether or not to calculate hydrogen bonds. Default is # No. If Yes, 'HBondDashes' tells how many dashes to put in an average-length # hydrogen bond of 1.9A (default 3), and 'HBondRadius' is how thick to make # the hydrogen bond. # FindHBonds = no HBondDashes = 3 HBondRadius = 0.1 # 'HBondDonors' is a list of element symbols; hydrogens attached to elements # in this list can be hydrogen bond donors, default "N, O". 'HBondAcceptors' # is a list of which elements can accept hydrogen bonds, default "N, O". # # An H-bond is found under the following conditions: the H..A distance is # between 'MinDist' and 'MaxDist', the donor-hydrogen-acceptor angle is at least # 'MinDHAAngle' and all hydrogen-acceptor-(other atom) angles are at least # 'MinHARAngle'. Set MinDHA to near 180 if you only want to find very # straight H-bonds. See the manual for more detail. Defaults are MinDist 1.0, # MaxDist 3.1, MinDHAAngle 140, and MinHARAngle 60. # HBondDonors = N, O HBondAcceptors= N, O MinDist = 1.0 MaxDist = 3.1 MinDHAAngle = 140 MinHARAngle = 60 # These three define the color of the hydrogen bonds. Default is a bright # yellow: 'HBondRed' 1.0, 'HBondGreen' 1.0, and 'HBondBlue' 0.0. # HBondRed = 1.0 HBondGreen = 1.0 HBondBlue = 0.0 # These three define the background color. Default is black: 'BackgroundRed', # 'BackgroundGreen', and 'BacgkgroundBlue' all 0.0. # BackgroundRed = 0.0 BackgroundGreen = 0.0 BackgroundBlue = 0.0 # 'Orientation' is either Lansdscape or Portrait. Default is Landscape. # Remember that the pixel ratio of the long side to the short side must be # exactly 4/3. # Orientation = Landscape # 'View' says whether to use the Standard view (+X right, +Y up, and +Z into # the screen), or to have PovChem make a BestGuess to try to set up a view # such that as much of the molecule as possible is visible. Default is # Standard. # # If you want to set up your own camera angle/view, set View to UserDefined, # and then you *must* set the next two sets of options as well, and the value # of Orientation above will be ignored as the UserDefined settings will take # care of that. # View = BestGuess # If, and only if, View is UserDefined, then these will set up the camera # angle. Only do this if you are a real expert at POV-Ray scenes, because if # these are set improperly, your picture will be garbage! These options are # really only intended to allow other programs to interface with PovChem to # provide a precise view. # # 'Camera(X,Y,Z)' is the location of the camera. 'LookAt(X,Y,Z)' is the # point the camera is aimed at. 'Sky(X,Y,Z)' is a vector that must be # perpendicular to a vector from Camera to LookAt, that defines which direction # is up in the traced image. These vectors are directly analogous to the # "location", "look_at", and "sky" vectors in a POV-Ray scene. # CameraX = -30 CameraY = -25.0 CameraZ = 40 LookAtX = 0.0 LookAtY = 0.0 LookAtZ = 0.0 SkyX = -0.26295 SkyY = -0.717137 SkyZ = -0.645423 # If, and only if, View is UserDefined, then these will set up the size of the # view - both the aspect ratio and the "zoom factor". # # 'WindowDistance' defines the distance from the camera to the view window. # It is somewhat analogous to the POV-Ray "direction" vector, except it assumes # that this distance is along the line-of-sight from the camera to the LookAt # point. 'WindowHigh' and 'WindowWide' define the size and aspect ratio of the # view window that is assumed to be in a plane perpendicular to the line-of- # sight. # # Think of yourself at the camera location, looking through a window in a wall # WindowDistance away, at an object at the LookAt point. The size of the window # in the wall and the distance between you and the window (and also between # the window and the object) determines how much of the object behind it you # can see. # WindowDistance = 40.0 WindowHeight = 40 WindowWidth = 40 # 'StereoSeparationFactor' defines the distance between the left and right # eye locations in the stereo view, as a proportion of the distance between # the camera location and the center of the molecule. The default value of # 0.1 seems to look good; increase it for increased depth in the stereo- # viewed image. # # In "-default" mode, if 'MakeStereoPair' is Yes, the stereo pair files will # also be created, and if RunPovRay is also Yes (and POV-Ray is set up), then # the left and right images will be traced (and not the centered, mono image). # Default is No. # # DOS USERS! You must make your input filename 6 characters or less, otherwise # the left and right .pov files will overwrite each other. They are called # (basename)-left.pov and (basename)-right.pov, and the 6-characters allows # them to be distinguished as XXXXXX-l.pov and XXXXXX-r.pov, since the DOS # base filenames are just truncated. # StereoSeparationFactor = 0.10 MakeStereoPair = No ################################################ # OPTIONS MODIFIABLE ONLY VIA THIS CONFIG FILE # ################################################ # Define the POVRay option to turn on the ability to run POV-Ray from PovChem. # If you're using "-default" mode, you can also have PovChem call POV-Ray # to make your picture by setting 'RunPOVRay' to "Yes". If MakeStereoPair is # also "Yes", then RunPOVRay = "Yes" will cause PovChem to make the left and # right stereo pair, not the centered, mono image, when run in "-default" # mode. # # If you want to have PovChem call POV-Ray for you, you must also include the # full path for the program ('POVRay'), the full path to the standard include # files ('POVIncludeDir'), and the command-line options (except the filenames). # The 'POVRay' variable must come first! # # If you don't know how to use POV-Ray, I'd suggest leaving the 'POVOptions' # alone. See the POV-Ray manual for what these options mean. Don't put commas # between the options on this line. Users of POV-Ray 3.0 may need to add a # "-P" to the options when doing animations, so that POV-Ray will not wait # for you to hit a key after tracing each frame. # # No matter whether you do Landscape or Portrait, 'POVWidth' is the pixel # width of the image. The pixel height will be calculated with the appropriate # aspect ratio. # # If you aren't going to be running POV-Ray from PovChem, just comment out # or leave blank the "POVRay" line, and the next five options will be ignored. # #POVRay = d:\graphics\povray\povray.exe POVRay = /usr/local/bin/povray POVWidth = 640 POVOptions = +V -D +Q9 +A +FT +B32 RunPOVRay = No # This is the default POV texture for everything, a sort of shiny plastic # non-reflective texture with soft highlight. If you don't know how to use # POV-Ray, don't mess with these values or your model may look weird. # # If you are a POV-Ray expert, you can uncomment the 'UserFinish' line and # everything up to the mandatory last line containing only the '}'. It # must be a valid POV-Ray finish statement. # # If you're going to use the default texture, you must comment out *all* # the lines in the finish statment. # #UserFinish = finish { # ambient 0.2 # diffuse 0.7 # reflection 0.0 # brilliance 1.0 # phong 0.3 # phong_size 50 # specular 0.0 #} # The default texture is Plastic (without quotes), as defined just above, # but if you have defined your own finish above, you can name it here. # Otherwise just leave 'Finish' commented out. # #Finish = Plastic # If you want to view your pictures via PovChem, then uncomment this # 'Viewer' option, and supply an absolute path for a viewer that can read # the type of image POV-Ray generates - usually TGA (also called TARGA). # #Viewer = c:\util\dvpeg.exe Viewer = /usr/local/bin/xv # If ColorSplit is Proportional, 'Power' determines the power of the vdW radii # to which the point of color change is proportional. See the manual for # more detail. Default is 2.0. Power 1.0 is the same as halfway; higher # Power makes the color change more off-center. # Power = 2.0 # If OrderThickness (above) is PROPORTIONAL, then these factors are applied # to StickRadius to make thicker bonds for higer order; i.e., a double # bond will have radius StickRadius*DoubleFactor. Defaults are 1.5 for # DoubleFactor, 2.0 for TripleFactor, and 2.5 for HighOrderFactor (anything # beyond triple bonds). # DoubleFactor = 1.5 TripleFactor = 2.0 HighOrderFactor = 2.5 # 'MaxBondsPerAtom' is the maximum number of other atoms that can be bound # to a given atom, by any order of bond, including by a hydrogen bond. The # default is 5. The higher the number, the more memory required (especially # for large structures); increase this number if you get an error message # about bond space exceeded. MaxBondsPerAtom = 18 AICD-2.0.0/povray-AICD-templates/RenderMich-3.geo.kl.pov0000775000175000017500000000460211215743000021305 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale <6*0.6666,6,6> translate <-57,-43,0> } */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } object { Pfeile } // automatische_Geometrieanpassung_einfuegen rotate <0,0,90> translate < 0,0,0 > scale 6*0.6666 } #declare MolUndMag= union { object { Molekuel scale 4*0.6666 } object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } // automatische_Geometrieanpassung_einfuegen rotate <0,0,90> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/RenderMich-3.geo.pov0000775000175000017500000000454711215743000020710 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale 6 translate <-57,-43,0> } */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } object { Pfeile } // automatische_Geometrieanpassung_einfuegen rotate <0,0,90> translate < 0,0,0 > scale 6 } #declare MolUndMag= union { object { Molekuel scale 4 } object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } // automatische_Geometrieanpassung_einfuegen rotate <0,0,90> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/RenderMich-3.2.kl.op.ol.pov0000775000175000017500000000452611215743000021727 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* /*object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale <6*0.6666,6,6> translate <-57,-43,0> } */ */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } // object { Pfeile } rotate <0,0,90> rotate <10,10,10> translate < 0,0,0 > scale 6*0.6666 } #declare MolUndMag= union { object { Molekuel scale 4*0.6666 } /* object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } */ rotate <0,0,90> rotate <10,10,10> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/RenderMich-3.2.ol.kl.op.pov0000775000175000017500000000452611215743000021727 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* /*object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale <6*0.6666,6,6> translate <-57,-43,0> } */ */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } // object { Pfeile } rotate <0,0,90> rotate <10,10,10> translate < 0,0,0 > scale 6*0.6666 } #declare MolUndMag= union { object { Molekuel scale 4*0.6666 } /* object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } */ rotate <0,0,90> rotate <10,10,10> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/RenderMich-3.2.geo.pov0000775000175000017500000000461311215743000021042 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale 6 translate <-57,-43,0> } */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } object { Pfeile } // automatische_Geometrieanpassung_einfuegen rotate <0,0,90> rotate <10,10,10> translate < 0,0,0 > scale 6 } #declare MolUndMag= union { object { Molekuel scale 4 } object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } // automatische_Geometrieanpassung_einfuegen rotate <0,0,90> rotate <10,10,10> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/povray-AICD-templates/res320.ini0000775000175000017500000000014711215743000016740 0ustar zehaozehao;; Persistence Of Vision raytracer version 3.0 sample INI file. ;; RES320.INI ;; Width=320 Height=200 AICD-2.0.0/povray-AICD-templates/res1024.ini0000775000175000017500000000014611215743000017021 0ustar zehaozehao;; Persistence Of Vision raytracer version 3.0 sample INI file. ;; RES1K.INI ;; Width=1024 Height=768 AICD-2.0.0/povray-AICD-templates/RenderMich-3.op.gr.pov0000775000175000017500000000444411215743000021157 0ustar zehaozehao// x-Richtung: rechts-links // y-Richtung: oben-unten // z-Richtung: vorne-hinten #include "colors.inc" #include "glass.inc" #include "skies.inc" camera{ location < 0, 0, -160 > direction < 0, 0, 2 > sky < 0, 1, 0 > up < 0, 1, 0 > right < 1.333, 0, 0 > orthographic } light_source { < -60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, 60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < -60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } light_source { < 60, -60, -160 > color rgb < 0.35, 0.35, 0.35 > } background { color White } #declare Plastic = finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } #declare All_Atom_Radius = 0.15; #include "Molekuel.pov" #declare Molekuel= union { #include "Molekuel.inc" scale <1,1,-1> } #include "Isoober.inc" //#declare Aufrufzeile = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Isooberflaeche = box { <0.1,0.1,0.1>,<0,0,0> } //#declare Pfeile = box { <0,0,0>,<-0.1,-0.1,-0.1> } //#declare Magnetfeldvektor = box { <0,0,0>,<-0.1,-0.1,-0.1> } /* object { Aufrufzeile scale 2 translate <-57,41,0> } object { Legende scale <6*1.5,6,6> translate <-57,-43,0> } */ #declare MolUndIso= union { object { Molekuel } object { Isooberflaeche texture { pigment { color Yellow } finish { Plastic } } } // object { Pfeile } rotate <0,0,90> translate < 0,0,0 > scale 6*1.5 } #declare MolUndMag= union { object { Molekuel scale 4*1.5 } /* object { Magnetfeldvektor pigment { color Green } scale 2.5 scale <-1,-1,-1> } */ rotate <0,0,90> } object { MolUndMag translate < -45,32,0 > } object { MolUndMag rotate < 90,0,0 > translate < -45,0,0 > } object { MolUndMag rotate < 0,90,0 > translate < -45,-32,0 > } //-------------------------------------// object { MolUndIso translate < -10,29,0 > } object { MolUndIso rotate < 90,0,0 > translate < -10,0,0 > } object { MolUndIso rotate < 0,90,0 > translate < -10,-29,0 > } object { MolUndIso rotate < 0,180,0 > translate < 35,29,0 > } object { MolUndIso rotate < 90,0,0 > rotate < 0,180,0 > translate < 35,0,0 > } object { MolUndIso rotate < 0,90,0 > rotate < 0,180,0 > translate < 35,-29,0 > } AICD-2.0.0/AICD-smooth_isosurface.o0000775000175000017500000036273012536657610015654 0ustar zehaozehaoELF>@@13579;=?ACEGJLNPRTVXZ\^`bdfvhjlnprtxz~/DL$DD$s/OvO/WsW/_ v_ /gsg/ovo/wsw/vD/O sDO D/G$vDG$W/t"\\^_]DWfff.W O/t!\\^_]@Wfff.t[t6u(WG\\^W_]f(W G$\\^D(WG\\^묐@_]tKt&uWO\YX(W O$\YX(fDWO\YX(fDHH9fDHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHf.Ld$Lg8H\$Hl$Lt$L|$Ll$H8Lo(LAALELd$L|$0A,.Lt$(H\$lHcIDHl$Ll$ H8SH_HtH;HtH[[fffff.SHH0F$D$,F D$(FD$$FD$ FD$FD$F D$FD$FD$ ZHD$ HZHD$HZHD$HZHD$HZHD$HZHD$ 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H$H$1HxH$H$H$H$H$PHHLƄ$HDŽ$1HDŽ$Ƅ$H$HHDŽ$H$HBHHDŽ$HDŽ$HDŽ$IH$HxI|$HDŽ$HDŽ$H$It$I|$0HHH$L1HxH$ D$\H$ YD$\D$\D$XH$ YD$XD$XD$TH$ YD$TD$TH$ ZD$HYD$HD$HH$ ZD$@YD$@D$@H$ ZD$8YD$8D$8H$ ZD$0YD$0D$0H$ ZD$(YD$(D$(H$ ZD$ YD$ D$ D$H$ YD$D$D$H$ YD$D$D$LYD$D$HHHHD$HZHD$HZHD$HZHD$ HHD$(HHD$0HHHHD$8HHD$@HHD$HHHD$THZHD$XHZHD$\HZHHHHLHHHHH\$1@H3LLHƄ$ HA9ѾLHHHHHH$H$ H$H$H$ LHI|$HDŽ$HDŽ$HDŽ$I|$pI|$@HDŽ$HHH$H$H@IHDŽ$H$H$HDŽ$HDŽ$HDŽ$HH$HxH$HDŽ$HHHHH|$xH$H@HDŽ$HHDŽ$H$PHH9a H$`HH9DH$HDŽ$HDŽ$ HDŽ$HXH$HDŽ$HHIGHH|$pL$HDŽ$HHDŽ$ H$ H$0HDŽ$0HDŽ$HDŽ$@HXH$0HDŽ$@HHIGHH|$hL$0HDŽ$8H0HDŽ$D$HD$`D$A9H( 1[]A\A]A^A_H$`uDŽ$LH$`uQDŽ$&H$LHxH$H$HxH$`uDŽ$H$`uDŽ$H$`HVHHHHTfIH$LIH$HH$H$H$H$ H$0HIIHIH$IH$pIH$H`IH$HH$L$HHHDŽ$HH$IHXH$IH뤸HtNGH$ Ht-GH$ GPW믋GPWиHtNGH$ Ht-GH$ GPW믋GPWиHtNGuH$ cHt-GcH$ QGPW믋GPWиHtNG;H$ )Ht-GH$ GPW믋GPWImIXICI.IHI IIH$0H`IH$0HH$L$0HHHDŽ$8H0H$0IHXH$0IH뤸HGH$ H$IHH$H$L$H`HHHDŽ$HH$0IHH$H$0L$0H`HHHDŽ$8H0LHt6G;H$ )+GPWGPWIH$\IH$`IHH$PIHt4GcH$ QIH$P뒋GPWIH$HIHH$H$HHHDŽ$HH$IHIH$hIH$II$IHH$H$HHII|$IILHII|$pII|$IH$IHxH$HIHt*GH$ sI!GPWAICD-smooth_isosurface - Erzeugung eines input-files fuer POV-Ray zur Visualisierung der StromdichteDieses Programm generiert aus dem Output von AICD-remap eininclude-file, das die Informationen fuer eine Isooberflaecheund fuer die sich auf dieser Oberflaeche befindenden Stromdichte-Die Isooberflaeche wird durch ein Limit und die Art der skalarenGroesse, die dargestellt werden soll, bestimmt. Es kann die Iso-tropie der Stromdichte, die Anisotropie der Stromdichte und derBetrag der Stromdichtevektoren bei einem gegebenen Magnetfeldals skalare Groesse verwendet werden.Aufruf: AICD-smooth_isosurface limit Magnetfeld Isooberflche input-file(s)Limit: Grenzwert der IsooberflaecheMagnetfeld: Hierfuer muessen drei Werte angegeben werden. Diese werden als X-, Y- und Z-Komponente des MagnetfeldvektorsIsooberflche: Drei verschiedene Schluesselwoerter bestimmen, welche skalare Groesse fuer die Isooberflaeche verwendet wird: ICD : Betrag der Stromdichtevektoren Iso : Isotropie der Stromdichte Aniso : Anisotropie der Stromdichte(Spalten == 1) && (Zeilen == 3)(Spalten == 1) && (Faktor.Spalten == 1) && (Zeilen == Faktor.Zeilen)(Spalten == Summand.Spalten) && (Zeilen == Summand.Zeilen)(ZeilenIndex >= 0) && (ZeilenIndex < Zeilen)(Spalten == 3) && (Zeilen == 3)(Spalten == 1) && (Faktor.Spalten == 1) && (Zeilen == Faktor.Zeilen) && (Zeilen == 3)AnzahlGitterpunkte == Max.x()*Max.y()*Max.z() in die Isooberflche hinein (Dreiecke werden generiert. Bitte warten.Neuberechnen der Normalen. Bitte warten.Povray-input wird geschrieben. Bitte warten.{ cylinder { < 0,0.1,0 >,< 0.44096,0.1,0 >,0.0304 pigment { Green }} cone { < 0.44096,0.1,0 >,0.0608,< 0.52918,0.1,0 >,0 pigment { Red }} { ttf "timrom.ttf" "entspricht ist keine zulssige Angabe fr den ParameterIsooberflche. Es wird Isooberflche = Aniso angenommen.vektoren enthaelt.Output: input-file.inc verwendet.matrix.h <= Isotropie <= <= Anisotropie <= <= X <= <= Y <= <= Z <= = * Grenzen: Spalten == Faktor.ZeilenAICD-smooth_isosurface.cpp smooth_triangle { }Entartetes Dreieck: Hier stimmt was nicht: L: Differenz: P.A: P.B: Schaftlnge: Pfeilspitzenlaenge: > cylinder { ,,0.0104 pigment { Green }} cone { ,0.0208,,0 pigment { Red }} // Lnge: Entarteter Zylinder: Entarteter Kegel: Spalten == ZeilenPunkte auf der IsooberflcheZ = AnzahlRichtungen > 0Es wurden Pfeile generiert.Davon zeigen %).Mittelwert der Pfeillnge: Pfeilstatistik: %#declare Legende=union text" 1, 0 pigment { color Black } scale 0.33 translate < 0.7,0,0 > }}#declare Isooberflaeche =mesh#declare Pfeile =Bildgrenzen:ICDIsoAnisoAntiSymmAnisoFullAniso.inc. Input-file: #declare Magnetfeldvektor={ cylinder { < >,< >,0.15 } cone { < >,0.3,< >,0.0 }#declare Aufrufzeile=text{ ttf "timrom.ttf" " pigment { color Black }HHH9GuHG@HùHHH9GuHG@HùHHH9Gu HGHùHu`~uZG ;F uRHOHVW~>fWH41 Y HH9ZXufZHù HHVH9WHu5HNHWHwH9sfDXHHH9rHùHHH9Gu HGHùHHH9Gu HG@HùHHH9Gu HG@HùATHUHSHt*HsHLcH{ HLMu[]A\H\$Hl$HLd$HDg DgHMcILJ HHCHSt&LHH$Hl$Ld$HHfDH$Hl$Ld$HFHGF HvG H\$Hl$HHHHHHHl$H\$HHHH 6D#R 2Vd [r".>c$ZGrnk !,es%6J]K}5JI 4C, \{)3CSx}'4225555333 3 3 2 2 20/////.62154"3"4"y5%4&2&4'3'0(3(0(5)1)2*1*/1aT>Scg}6Hgr        2?v  ,, ++--+! $%%%%%%& &+&+&(' -./U3R7Q8Q9T9Q:T:U;T;T<,T<T>T?T?S@T@RATARB,TBTDTDTDTETFRGTGRH,THQJTJSJSJSKTKTKTLSNTNTNTOTOTOSO>TPTPTQQV UWYXZXZXZYYY_YYZZZUbc2$**++*******$%%%%% % & & . . . . . . ;///B/0000600111011/, - ,!"+."0#/#.$$-HHHtSHH[AUIATIUSHHH\$ HLHHD$HT$H9s WHH9rHHHILLHHHL[]A\A]HHHHl$Ld$HH\$H8IHLHHHHHH\$ Hl$(Ld$0H8HHHUHSH8H\$$HHD$ HT$( $H9^sDYHH9rHHHH8H[]HHHHl$HH\$Ll$Ld$HH(Lm Hs LLe@Hs@LHC`HsxH}xHE`HChHEhHCpHEpH\$Hl$Ld$Ll$ H(HHHLHLHSHHxH{@H{ H[H\$Hl$HH9HHt&HHtEHuH߉CE C HHl$H\$HHHHtSHH[SHHH H9Gu{HD$HD$HD$HD$HD$ L$T$YL$YT$YD$ H [XXQùAUATUSHHHOH;OtY1Ht HAHHGHHHHKHHH)HH HHHHHuHH[]A\A]ÐH/H)HHL$ L9 HIH)HHLH$Ht$Ht$H$IIDHtHHH;LLH9Ht9fDHtH HHHH9uHGH)HH,HIl-HsHH9t0HHfHtH HHHH9uHH)HHlH;HtOd%L+HkLcH[]A\A]HAH)HHIHI9HH)HHMuE1Hl$Ld$IH\$H8HHl$HLHH$H9D$HAHDH\$ Hl$(Ld$0H8HHHH\$Ld$HLt$Hl$ILl$H(HIteA0HHH tLHKALHHC(HH$Hl$Ld$Ll$Lt$ H(fHGH9tHR HE1tzHHHHSHHHHHH{8HHH[HHD$HD$HAVIAUE1ATUSF H~rC~QD;k }iE11@ID9k ~TALHHHCB ZHC9LAD9k []A\A]LA^ùEAWAVAUATUHSHH8F;B H|$DV H|$sHD$x Hp@E1E1D$,T$,DEE1E1EMcIL|$ fED6~D;] K LeC <Dt$ DSLKD$ 1Ld$ D9] ~zA H;C }kAA9HcI Y 9XHD$HAHD9h^HD$AD9X !HD$H8[]A\A]A^A_E"HHH9GW HGPtnOHcH4\FYtRHHcH\B\ YYX XZYHfTQfZùfEEHHH9GW HGw(؃HcH Q\Y!HcY`HJ\\Y@YYXbYaXYXXX ZYHfTQfZùfEEATIUHS~Hgz]F ;B QHDU EAL$ LEAt${ ID$Hc{HSD ?McB D6YLcσ} McB BY \AA|$ DUD 6McBDK E~uA~gD?Yƒ} McMcBY \C~C~?{ ~5Hc t(HcYE McY H\C[]A\ùEAWAVIAUMATIULSHHHC LHHD$L{@LLH$0L$Hk`LkhHCxLǃǃHHCpHǃLHǃHkxL$LHLL$LLLLHLLLHHH ^H9sfYHH9rLl$pHs`HD$pD$xD$|LLHLd$PWHshE1LHD$PD$XD$\/ALHW1HspHD$0D$8D$</DLt$0$LLHW1L/$$LL<$~H[]A\A]A^A_DLd$HLHD$ HT$(H9v WHH9wLHLLH$HLH|$HH<$LH$LH$LH$LLH$HkxH$HkxH$H$H$HHH9GW HGw(HcH I\YHcXXHj\\BXAYXPYYYYXXXXZZYXYHQfZùfEESHHHGHHHxHuH{8HH[úHtWHt$ȋPJHAWIAVAUATUSHHH9HT$tzIH@HtPHHLu Hs LLm@Hs@LHC`HsxH}xHE`HChHEhHCpHEpHØIĘI9LuLd$HD$H[]A\A]A^A_HHH;l$t2H|$HD$LHLHHHHHAWAVIAUATIUHSHH_H;_HLhHLHC Iu HHD$L{@Iu@LHCIuxH{xHC`HCHChHCHCpID$Ll$HHID$LHu I} Hu@I}@HE`HuxI}xHD$pHEhHD$xHEpH$I\$Hk(H0IM)ILM~oDHHHHHs H} Hs@H}@HC`HsxH}xHHChHHCpHIMLLIu I~ Iu@I~@HD$pIuxI~xIF`HD$xIFhH$IFpLHĸ[]A\A]A^A_HHk(H)HHHL,L9.LHǐIk(H)HHk(HHH$H$HHIHBHHHD$t HHI<$LHLE1LIt$LLLI<$Mt$II9Ht6H}xH}@H} HHŘI9uI<$HtKDI$M|$IDEHID$1eHAH)HHHIiHk(I9H1H)HHHMHHHI}@HI} LHHDHHH|$LHHLHHHMtI9tHHŘH|$HtHHHT Matrix::z() const [with T = float]T Matrix::y() const [with T = float]T Matrix::x() const [with T = float]void KartNetz::SchreibePov(std::ostream&, float, Matrix, IsooberflaechenArt)T Matrix::Anisotropie() const [with T = float]T* Matrix::operator[](int) const [with T = float]T Matrix::AntisymmetricAnisotropy() const [with T = float]T Matrix::FullAnisotropy() const [with T = float]T Matrix::Isotropie() const [with T = float]T* Matrix::operator[](int) const [with T = int]Matrix Matrix::operator*(const Matrix&) const [with T = float]T Matrix::Laenge() const [with T = float]T Matrix::SkalarProdukt(const Matrix&) const [with T = float]Matrix& Matrix::operator+=(const Matrix&) [with T = float]Matrix Matrix::KreuzProdukt(const Matrix&) const [with T = float]T Matrix::x() const [with T = int]T Matrix::y() const [with T = int]T Matrix::z() const [with T = int]KartNetz::KartNetz(std::istream&)6MatrixIfE6MatrixIiE?@v~)x?~*>B y? A@??{Gz?OU?-C6*?@GCC: (GNU) 4.4.5 20110214 (Red Hat 4.4.5-6)zPRx  44H4\{pz D&D];D] A ;D] A :D\ A  De A <_DA A X8DZ A t9D[ A $IQN@W9D[ A "AZ E A(>BDD pAB$ {MI G K RHzPLRx  $IMG a A AG@xAAL<BED A(Dpq (D ABBA $iMI@ A ,ADDPc DAA (4HRD0b A (AbQN BAL AV <AQ0s AM `.Al|2ApLBBA A(G@[ (A ABBB   (A ABBA MN0k G 9AwDBGJ D(A0Dp 0A(A BBBA <BBD D(D0 (D ABBA HS0 E <xBED D(D0 (A ABBA $xMI@N A (MV0c J $ OAG g AE <BEE A(A0} (A BBEA HBBB B(A0D8Gp* 8A0A(B BBBH HBBE E(A0A8GPu 8D0A(B BBBA dD Q "D Q ,BDD W ABA Pt BBE E(D0D8J 8A0A(B BBBF  (D M <cAG l AA ,nIMV@ A P8BJF F(E0D8Di 8D0A(B BBBA LZBBE B(A0A8G` 8A0A(B BBBA LBEB B(A0A8GP 8A0A(B BBBA P,VBBB B(A0A8G@ 8A0A(B BBBE PJBBE B(D0D8G 8A0A(B BBBA PPBGB B(A0A8Of 8A0A(B BBBB L(1BBE B(A0A8G18A0A(B BBBPx$BBB E(A0A8G 8C0A(B BBBI .symtab.strtab.shstrtab.rela.text.data.bss.rodata.str1.8.rodata.str1.1.rela.ctors.rela.text._ZNK6MatrixIfE1zEv.rela.text._ZNK6MatrixIfE1yEv.rela.text._ZNK6MatrixIfE1xEv.rela.text._ZNK6MatrixIfE13SkalarProduktERKS0_.rela.text._ZN6MatrixIfEpLERKS0_.rela.text._ZNK6MatrixIiE1xEv.rela.text._ZNK6MatrixIiE1yEv.rela.text._ZNK6MatrixIiE1zEv.rela.text._ZNSt8_Rb_treeI12NormalenInfoS0_St9_IdentityIS0_ESt4lessIS0_ESaIS0_EE8_M_eraseEPSt13_Rb_tree_nodeIS0_E.rela.text._ZN6MatrixIfE23DatenAllozierenKopierenEPf.rela.text._ZN6MatrixIfEC2ERKS0_.rela.text._ZStplIcSt11char_traitsIcESaIcEESbIT_T0_T1_ERKS6_S8_.gcc_except_table.rela.text._ZN6MatrixIfED2Ev.rela.text._ZN6MatrixIfED0Ev.rela.text._ZNK6MatrixIfEmiERKS0_.rela.text._ZNK6MatrixIfEplERKS0_.rela.text._ZdvIfE6MatrixIT_ERKS2_S1_.rela.text._ZN7DreieckC2ERKS_.rela.text._ZN7DreieckD2Ev.rela.text._ZN6MatrixIfEaSERKS0_.rela.text._ZN6MatrixIiED2Ev.rela.text._ZN6MatrixIiED0Ev.rela.text._ZNK6MatrixIfE6LaengeEv.rela.text._ZNSt6vectorI11DreieckInfoSaIS0_EE13_M_insert_auxEN9__gnu_cxx17__normal_iteratorIPS0_S2_EERKS0_.rela.text._ZNKSt4lessI12NormalenInfoEclERKS0_S3_.rela.text._ZNSt8_Rb_treeI12NormalenInfoS0_St9_IdentityIS0_ESt4lessIS0_ESaIS0_EE10_M_insert_EPKSt18_Rb_tree_node_baseS9_RKS0_.rela.text._ZNSt15basic_stringbufIcSt11char_traitsIcESaIcEED0Ev.rela.text._ZlsIfERSoS0_RK6MatrixIT_E.rela.text._ZNK6MatrixIfEmlERKS0_.rela.text._ZNK6MatrixIfE23AntisymmetricAnisotropyEv.rela.text._ZNK6MatrixIfE14FullAnisotropyEv.rela.text._ZNK6MatrixIfE12KreuzProduktERKS0_.rela.text._ZN7DreieckC2E6MatrixIfES1_S1_PfS2_S2_.rela.text._ZNK6MatrixIfE11AnisotropieEv.rela.text._ZNSt15basic_stringbufIcSt11char_traitsIcESaIcEED2Ev.rela.text._ZSt22__uninitialized_move_aIP7DreieckS1_SaIS0_EET0_T_S4_S3_RT1_.rela.text._ZNSt6vectorI7DreieckSaIS0_EE13_M_insert_auxEN9__gnu_cxx17__normal_iteratorIPS0_S2_EERKS0_.rela.rodata.rela.rodata._ZTV6MatrixIfE.rela.rodata._ZTI6MatrixIfE.rodata._ZTS6MatrixIfE.rela.rodata._ZTV6MatrixIiE.rela.rodata._ZTI6MatrixIiE.rodata._ZTS6MatrixIiE.rodata.cst4.rodata.cst16.rodata.cst8.comment.note.GNU-stack.rela.eh_frame.group_ZN6MatrixIfEC5ERKS0__ZN6MatrixIfED5Ev_ZN7DreieckC5ERKS__ZN7DreieckD5Ev_ZN6MatrixIiED5Ev_ZNSt15basic_stringbufIcSt11char_traitsIcESaIcEED5Ev_ZN7DreieckC5E6MatrixIfES1_S1_PfS2_S2_N@NHNPNXN`NhNpNxNNUqNk sNNN}wxN zNNNN NNN$N,N4<NDNLNT N\Nd,Nl.NtN|/N0 `.)&t,t12x@2yTO/`;[`1~;yx`3 :`5`8`7_`9 P8`;(9#X`=FИ9A`?d>_HAP{`0C Й0E,I'`Gg<z~y 0JP0LNiXPR"xT@P(;8`V[QV0X|w0Z0\ (^Х0`Dx?Hbv qdOf4P/XhZUj|wPl"@hnp P r=p(8@Ptfcav  x J@zX S0x|e `H~@|0P `  Hh0 , п08&08-/eDh ?@  )+,-.) &:,/1I|@(3s|(5|(7|D9|D;/|&=Y|&?| &ACEGIJLNPRTVXZ\^|@-`)p9|3bdfh+|5jU|Hl|>n| 5p|@Krt6|`2vk) n|`"xz||`0|T~lqv|(    $0(      !"#$%&'()%)4;)4S){j)z) )5BZg"1;z"3;"5:"7"9_";8"=9)P""?95)"KR)"h"A>"C{"E!~ +"EAP"GI)"J"J "L "N- "PiD "R_ "Tr "T "V( "V( "XQ "Z ! 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H$0H`HBH$0H HDŽ$8H0HDŽ$y`H 1[]A\A]A^A_@HD$@H|$@Hxw f.HD$@H|$@Hxw wHD$@H|$@Hxw HD$@H|$@HxHGH$ -HqGH$ xj@HEGH$ HGH$ HGzH$ chH$0HH H H H$0H@HDŽ$8H0H$0H`HHGPWEGPWgH$0HHXH$0HkHH$0 HLH$P {H$` nH$ H|$@H$PH$H$H$0+H$@ HH$ HLgHHgHlIHHG HH H$H@IIX7HHf H*H|$@HHH H HD$@H@HD$HHT@H|$@HHHHHGH$ H$PHHH H H$PH@HDŽ$XHPH$PH`:L袿SGPWxH$PHHX{H$PH躿|HHDHHH$HHH H H$H@HH$HXHHHGH$ վH$HHtH H H$H@HDŽ$HH$H`He0GPWxH$HHX>H$H}|HtzGH$ HtYGH$ Ht8GH$ 蹽GPW냋GPW뤋GPWŸHt8GH$ lHH|$@H薽GPWHH3HHHHHHt:GOH$ =H|$@HHx豽h봋GPWHGPWgGPWGPWHk@HHt飽ÐHm@HHt都ÐSHH[FSHH[&H\$Hl$HLd$Ll$H(H9}`t9HtfI1I)L>IIHht9LHHI}`uAHH\$Hl$Ld$Ll$ H(fDAEHt#0f@艼AEMeBD%D11E1贺IHhwHHH9Gu HGHùk@Pi@`f@0HHH9Gu HG@Hùl@Pi@`f@HHH9Gu HG@Hù@l@Pi@`f@诹HHH9GW HGw(HcH I\YHcXXHj\\BXAYXPYYYYXXXXZZYg XYc HQfZùk@fEPi@f@貸k@EPi@f@虸@k@Pi@f@耸SHHHGHHpy`HxH}`uH{8H0}`H[úHtWHt$ȋPJH吐SHHHGHHpy`HxH}`uH{8H0}`診H谷H[úHtWHt$zPJH吐fffff.Hl$Ld$H- L% Ll$Lt$L|$H\$H8L)AIHI蛶Ht1@LLDAHH9rH\$Hl$Ld$Ll$ Lt$(L|$0H8ÐUHSHH Htpu`DHHHuH[ÐHHbasic_string::_S_construct NULL not valid(Spalten == 1) && (Zeilen == 3)(ZeilenIndex >= 0) && (ZeilenIndex < Zeilen)(Spalten == 3) && (Zeilen == 3)AnzahlGitterpunkte == Max.x()*Max.y()*Max.z()Neue Grenzen fr die nchste Iteration:AICD-opt_remap - optimiert die Parameter fuer AICD-remapDieses Programm bestimmt einen quaderfoermigen Bereich so,dass bei einem waehlbaren Limit der Anisotropie der Stromdichtedie Isooberflaeche gerade diesen Bereich ausfuellt.Um dies zu erreichen wird AICD-remap mehrfach aufgerufen.Als Ergebnis erhaelt man somit direkt das output-file vonAufruf: AICD-opt_remap Anzahl limit output-file input-fileAnzahl: Anzahl der Gitterpunkte (s. AICD-remap)Limit: Grenzwert der Isooberflaeche (s. AICD-isosurface)matrix.hAICD-opt_remap.cppPunkte auf der IsooberflcheZ = X: von bis Y: von Z: von <= Isotropie <= <= Anisotropie <= <= X <= <= Y <= <= Z <= * Grenzen:AICD-remap.Output: s. AICD-remapInput: s. AICD-remapInput-file: Output-file: . IterationAICD-remap 1 - Exitcode: basic_string::substr========================== Keine weitere Iteration notwendig. Anzahl der Iterationen: k@a@Pa@{`0k@6MatrixIfET Matrix::Anisotropie() const [with T = float]T* Matrix::operator[](int) const [with T = float]T Matrix::x() const [with T = int]T Matrix::y() const [with T = int]T Matrix::z() const [with T = int]T* Matrix::operator[](int) const [with T = int]KartNetz::KartNetz(std::istream&) m@0a@pa@{`0m@6MatrixIiE???;x 88PxhxȵHH( (x(XhH 8@hH`hp zPRxh@ $P<4T4l{pzس&D]AVAL$AL$DMN0^ G l8DZ A 9D[ A $IQN@W9D[ A PMN0k G LBBE E(A0A8GPm 8D0A(B BBBA d`(D M $pcAG l AA zPLRxh@ T$xs@BJF F(E0D8Di 8D0A(B BBBA L|Zs@BBE B(A0A8G` 8A0A(B BBBA $tkAG t AA Ts@BBB B(A0A8G 8A0A(B BBBA 40ABAD DP  DABA <,HBBA A(J0= (D ABBJ ,lAFD  DAK Tkt@BBB B(A0A8J 8C0A(B BBBE zRx $4Q_@FR \{F-''$"%"%#h$%'&'&&'45E65,,+65555321 1 1 11110////;..#.-.-.5,5Y...!--o-!.#6#5$/%1&1&6'(5(.((.).*.+"@J T q @ f@o`@( @@  `w`X@x@P o@oo>@u`N@^@n@~@@@@@@@@@@@.@>@N@^@n@~@@@@@@@@@@@.@>@N@^@n@~@@@@@@@@@@@.@>@N@^@n@~@@@@@@GCC: (GNU) 4.4.4 20100726 (Red Hat 4.4.4-13)GCC: (GNU) 4.4.5 20110214 (Red Hat 4.4.5-6).shstrtab.interp.note.ABI-tag.note.gnu.build-id.gnu.hash.dynsym.dynstr.gnu.version.gnu.version_r.rela.dyn.rela.plt.init.text.fini.rodata.eh_frame_hdr.eh_frame.gcc_except_table.ctors.dtors.jcr.dynamic.got.got.plt.data.bss.comment @@ !<@<$4o`@`> @ F( @(  No>@>[o@jx@xPt@X ~ @ y8@8@(Ff@f f@ f8 Xm@XmXn@XnLs@shu`huu`uu`uu`uXw`Xw`w``w@y`@y`y`Dy 0DyYyAICD-2.0.0/CHANGELOG.TXT0000775000175000017500000000663412173546210013116 0ustar zehaozehaov2.0.0 (Felix Koehler) - adjust AICD to also read output from Gaussian AICd IOP. - Hurrah for Gaussian developers :-) v1.5.8 (Felix Koehler) - add -minarrow option v1.5.7.1 (Felix Koehler) - use -O2 instead of -O3, programs used to crash on SuSE9.3 (thanks to Thomas Reuter from University of Marburg - reuti@staff.uni-marburg.de) v1.5.7 (Felix Koehler) - Aufrufbedingung von AICD-isocut in AICD gefixt. - AICD-isocut more verbose - Eliminiere letzte Reste der MAXPFEILLAENGE Variable v1.5.6 (Felix Koehler) - pruefe, ob Skripte angepasst wurden (user hat 'make' vergessen) - makefile vereinfachen und vorbereiten auf Versionierung mit git. - git repo einrichten. - modify pov files to not show legend (document them out in all $AICD_BaseDir/RenderMich* templates - new command line option for camera position: -cam - cleaned up AICD help into two help modes: --longhelp and --help - clean up parsing routine - fixed '^@' (char(0)) characters in AICD-smooth-isosurface v1.5.5 (Felix Koehler) - added new program AICD-isocut. - new options -sphere, -plane, -maxarrow -bt. - remove obsolete and buggy MAXPFEILLAENGE hack. - fixed a long standing bug in install routine (make_AICD.sh) v1.5.4 (Felix Koehler) - merging 1.5.2 and 1.5.3 v1.5.3 (Felix Koehler) - entered new functionality MAXPFEILLAENGE to AICD-isosurface.cpp this accidentally was on top of 1.5.1, undoing 1.5.2 v1.5.2 (Daniel Geuenich) - added functions FullAnisotropy and AntisymmetricAnisotropy to class Matrix - changed AICD, AICD-isosurface and AICD-smooth-isosurface to support the new functions v1.5.1 (F.K.) - fixed error in template declarations that would prevent gcc 3.4.0 and newer from compiling the file matrix.h v1.5 (Felix Koehler) - support for Gaussian03 added, switched back to a clean patchroutine - Added the help option -h that gives out brief description of all parameters - Seeked and destroyed (commented) uncommented options to AICD - Added the nokeep option -nk to change the default behaviour to where AICD does not delete produced povray files. - Smarter Autofilenames for povrayfiles - Complete renovation of source code to comply with most recent c++ standard. This means the AICD module now compiles without errors on recent Linux distributions. Standard compiler now is gcc 3.2. Standard make is GNU make 3.79.x (www.gnu.org). Also compilation of povchem (adapted from www.chemicalgraphics.com/paul/Distribution.html with minor bugfixes) was integrated into the makefile. - No more IRIX support as no modern IRIX machine available for testing. - Split up documentation for more clarity into files: CHANGELOG.TXT TODO.TXT INSTALL.TXT MANUAL.TXT - rewritten/translated complete documentation in english. - Fixed various issues: + Problem with povchem already installed on same machine. + added support for povray 3.5 Changelog: v1.4 (Felix Koehler) - Fixed parsing error in AICD-extract that would prevent reading archive entries from some gaussian installations - Port to Cygwin/Windows Platform This port needs a Windows NT system or better including installed Cygwin environment (see http://www.cygwin.com.) You have to install the following cygwin packages: Interpreters/Perl, all base fileutils, bash, gcc 2.95.x, Interpreters/TclTk, whatever else misses on your system :-) - Added -nonstd Option to AICD to allow nonsymmetry processed coordinates (Useful for producing a series of cube files eg. for presentations for the web). AICD-2.0.0/AICD0000775000175000017500000005546713501717110011654 0ustar zehaozehao#!/bin/bash AICD_BaseDir=/home/hpc/Public/AICD-2.0.0 if [ -z $AICD_BaseDir ] then echo 'AICD_BaseDir variable empty, did you forget to run "make"?' exit fi export AICD_Basedir PATH="$AICD_BaseDir:$PATH" AICDaufbereit=AICD-extract AICDopt=AICD-opt_remap AICDcube=AICD-cube AICDisocut=AICD-isocut Animation=AICD-rotate_mol VERSION=`cat $AICD_BaseDir/VERSION` longhelp=" AICD - Anisotropy of the induced current density NAME AICD-$VERSION SYNOPSIS AICD {OPTION}... ... DESCRIPTION The AICD script is the front end Skript for the AICD programs, which calculate and visualize the Anisotropy of the induced current density (AICD) from patched Gaussian NMR calculation log files. with n = integer number r = floating point number s = String -h, --help: display short help --longhelp: display this help -o r: Optimization limit (0.015) -l r: Limit (Isovalue) (0.026) -b r r r: Magnetic field (0 0 1) -i s: scalar property to be plotted (Aniso), possible values: Aniso = Anisotropy (symmetric contribution) AntiSymmAniso = Anisotropy (antisymmetric contribution) FullAniso = Anisotropy (symmetric and antisymmetric contribution) Iso = Isotropie ICD = Betrag der Stromdichte -ia: same as -i Aniso -ii: same as -i Iso -ic: same as -i ICD -p n: Number of points of cartesian grid (40000) -r file: File used as Povray-Template (\$AICD_BaseDir/povray-AICD-templates/RenderMich-3.pov) -a n n n: Atoms used for geometry adaption (1 2 3) -ini file: PovRay ini file (\$AICD_BaseDir/povray-AICD-templates/AICD-pov.ini) -nc: make no cube -pov: Produce Povray input files -classic: Classic Filenames for Povrayfiles. Only for backwardcompatibility in existing scripts that do postprocessing on the Povray Files. -runpov: PovRay direkt starten -s: smoothly graphical representation -c: copy povray files, obsolete for backwardcompatibility only -k: keep; Don't delete PovRay files (default) -nk: nokeep; delete Povray Files. New command line parameter introduced to be able to change the default behaviour of the -k option without breaking -res n n: Resolution x and resolution y of povrayed image. -rot: Rotation vector in povray files -cam x y z: camera position -nostd: Read Gaussian Log File without 'Standard Orientation' for use of IOP=(2/15=1) keyword -m n: molecule view in povray output -m 1: single view, surface only -m 2: single view, surface and magnetic density vectors -m 3: multi view, surface only -m 4: multi view, surface and magnetic density vectors -sphere ox oy oz radius: only shows the povray Isosurface within the sphere with the origin (ox, oy, oz) and the radius radius -plane ox oy oz nx ny nz: cuts the povray isosurface along the plane given by the point (ox, oy, oz) and the normal vector (nx, ny, nz) Hint: Using the -b vector makes sense here most of the times. -minarrow length: deletes all povray magnetic density vectors shorter than length. Useful too visualize areas with very weak induced current densities -maxarrow length: deletes all povray magnetic density vectors longer than length. These seem to be artifacts of the numerical solution. -bt thickness: relative thickness of the povray bonds Gaussian Input File: Gaussian Input Files must contain the keyword NMR=CSGT and also thi IOP (10/93=1) as well as an extra input section at the end of the molecule definition, stating the name of the tensor-file Gaussian shall produce. % ..... # NMR=CSGT IOP(10/93=1) title .... charge multiplicity geometry definition tensorfile.txt Files: The command AICD outputfile (note AICD not ACID !!!) will produce the following outputfiles: output.log or output.out (current density part of output is cut off to normal size output) output.icd (current density part of output, binary) output.pdb (pdb file of standard orientation) output.icd40000 (tensors projected onto cartesian grid, 40000 is the default number of points) output.icd40000.cub (cub file, format suitable for Gaussview) the following files are generated only if parameter -pov is used: xxx_Molekuel.pov xxx_RenderMich.pov xxx_Molekuel.inc xxx_Isoober.inc xxx_Rotate.inc where xxx_ describes the parameters used for raytracing. Example: typical AICD input line: AICD -p 80000 -runpov -k -s -b 0 1 0 -l 0.015 -m 4 outputfile -p 80000 points -runpov make pov files and raytrace using povray -s smooth -b 0 1 0 magnetic field parallel to y axis (standard always z-axis) -l 0.015 extend cub file to fit a plot with isosurface value 0.015 -m 4 plot the isosurface from 6 different views (x, -x, y, -y, z, -z) outputfile output from Gaussian09.D01 with NMR=CSGT IOP(10/93=1) " shorthelp=" AICD-$VERSION USAGE: AICD {OPTION}... ... OPTIONS: -h, --help: display short help --longhelp: display a manlike help -o r: Optimization limit (0.015) -l r: Limit (Isovalue) (0.026) -b r r r: Magnetic field (0 0 1) -p n: Number of gridpoints (40000) -pov: Produce Povray input files -runpov: PovRay direkt starten -s: smoothly graphical representation -nk: nokeep, delete Povray files -res x y: Resolution of povray image -rot: Rotation vector for povray -cam x y z: povray camera position -nostd: Gaussian job without symmetry adaption, IOP=(2/15=1) -m n: molecule view in povray output 1: single view, surface only 2: single view, surface + vector 3: multi view, surface only 4: multi view, surface + vectors " GetICDRaw () { ls -1 ${1%.out}.[0-9]*.icd-raw ${1%.log}.[0-9]*.icd-raw 2> /dev/null |uniq } AICDextractsh () { # Extraktion der Stromdichtedaten und der Geometrie aus dem output-file if [ $NoStandardOrientation != 0 ] then AICD-extract.pl -nostd $1 else AICD-extract.pl $1 fi ExitCode=$? # ExitCode testen, ggf. das Script abbrechen if [ $ExitCode != 0 ] then echo AICD-extract.pl endete mit exit Code $ExitCode. exit $ExitCode fi # echo "break after AICD-extract" # exit # berprfen, ob und wie viele AICD-jobs enthalten waren # zunchst alle auflisten und leere Dateien entfernen GetICDRaw $1 | while read RawDatei do if [ ! -s $RawDatei ] then rm -f $RawDatei ${RawDatei%.icd-raw}.pdb fi done # briggebliebene Dateien zhlen. Bei einer Datei: umbenennen RawDatei=`GetICDRaw $1` if [ `echo $RawDatei|wc -w` = 1 ] then # jetzt umbenennen mv -f $RawDatei ${RawDatei%.[0-9]*.icd-raw}.icd-raw mv -f ${RawDatei%.icd-raw}.pdb ${RawDatei%.[0-9]*.icd-raw}.pdb RawDatei=${RawDatei%.[0-9]*.icd-raw}.icd-raw fi # aus den .icd-raw-Dateien .icd-Dateien machen if [ `echo $RawDatei|wc -w` != 0 ] then echo $RawDatei | tr ' ' '\n' | while read Datei do $AICDaufbereit $Datei mv $Datei.b ${Datei%-raw} rm $Datei # prfen, ob die .icd-Datei auch tatschlich mit mehr als 0 Byte angelegt wurde if [ ! -s ${Datei%-raw} ] then echo Die Datei ${Datei%-raw} wurde nicht korrekt angelegt. exit 2 fi done fi # echo "break after AICD-extract.exe" # exit # Gaussian-output-file zusammensetzen (ohne Stromdichtedaten) cat ${1%.out}.[0-9].log ${1%.log}.[0-9].log ${1%.out}.[0-9][0-9].log ${1%.log}.[0-9][0-9].log > $1 2> /dev/null # prfen, ob die .log-Datei auch tatschlich mit mehr als 0 Byte angelegt wurde if [ ! -s $1 ] then echo Die Datei $1 wurde nicht korrekt angelegt. exit 2 fi # einzelne .log-Dateien lschen rm -f ${1%.out}.[0-9].log ${1%.log}.[0-9].log ${1%.out}.[0-9][0-9].log ${1%.log}.[0-9][0-9].log } if [ $# -lt 1 ] then echo "$shorthelp"; exit 0 fi # Optionen mit default-Werten vorbesetzen OptimierungsLimit=0.028 AICDoberfl=AICD-isosurface Limit=0.050 MagnetfeldX=0 MagnetfeldY=0 MagnetfeldZ=1 Isooberflaeche=Aniso Punkte=40000 RenderMich="$AICD_BaseDir/povray-AICD-templates/RenderMich-3.pov" Atom1=1 Atom2=2 Atom3=3 PovRayIni="$AICD_BaseDir/povray-AICD-templates/AICD-pov.ini" CubeErzeugen=1 PovRayErzeugen=0 NoStandardOrientation=0 PovRayDateienLoeschen=0 XAufloesung=1024 YAufloesung=768 CamX=0 CamY=0 CamZ=-250 XRot=0 YRot=0 ZRot=0 PovRayLaufenlassen=0 PovRayDateienKopieren=0 # obsolete BetterPovraynames=1 CutSphere=0 CutPlane=0 MinArrow=-1 MaxArrow=-1 BondThickness=1 OriginX=0 OriginY=0 OriginZ=0 NormalX=0 NormalY=0 NormalZ=0 Radius=0 # parse command line options while [ $# -ge 1 ] && ! [ -a ${1} ] do case $1 in --help | -h) echo "$shorthelp"; exit 0 ;; --longhelp) echo "$longhelp"; exit 0 ;; # optimization limit -o) OptimierungsLimit=$2 shift 2;; # isovalue -l) Limit=$2 shift 2;; # magnetic field -b) MagnetfeldX=$2 MagnetfeldY=$3 MagnetfeldZ=$4 shift 4;; # choose scalar function -i) Isooberflaeche=$2 case $Isooberflaeche in Aniso);; AntiSymmAniso);; FullAniso);; Iso);; ICD);; *) echo Error: invalid command line parameter -i $Isooberflaeche echo Possible values are: echo Aniso, AntiSymmAniso, FullAniso, Iso or ICD. exit 1;; esac shift 2;; # choose scalar function shortform -ia) Isooberflche=Aniso shift;; -ii) Isooberflche=Iso shift;; -ic) Isooberflche=ICD shift;; # number of gridpoints -p) Punkte=$2 shift 2;; # povray "RenderMich" template -r) RenderMich=$2 shift 2;; # atom numbers to choose for gemoetry adaption -a) Atom1=$2 Atom2=$3 Atom3=$4 shift 4;; # povray ini file -ini) PovRayIni=$2 shift 2;; # don't produce cube file -nc) CubeErzeugen=0 shift;; # produce povray input files -pov) PovRayErzeugen=1 shift;; # classic filenames # XXX obsolete -classic) BetterPovraynames=0 shift;; # Gaussian input doesn't contain standard orientation, IOP(2/15=1) # XXX should be automatic -nostd) NoStandardOrientation=1 shift;; # keep povray files # XXX obsolete -k) PovRayDateienLoeschen=0 shift;; # copy povray files # XXX obsolete -c) PovRayDateienKopieren=1 shift;; # Don't keep povray files -nk) PovRayDateienLoeschen=1 shift;; # smooth isosurface -s) AICDoberfl=AICD-smooth_isosurface shift;; # povray picture dimensions -res) XAufloesung=$2 YAufloesung=$3 shift 3;; # povray rotation -rot) XRot=$2 YRot=$3 ZRot=$4 shift 4;; # povray camera position # XXX should be automatic -cam) CamX=$2 CamY=$3 CamZ=$4 shift 4;; # povray scenarios -m) case $2 in 1) RenderMich="$AICD_BaseDir/povray-AICD-templates/RenderMich-4.1.pov" ;; 2) RenderMich="$AICD_BaseDir/povray-AICD-templates/RenderMich-4.2.pov" ;; 3) RenderMich="$AICD_BaseDir/povray-AICD-templates/RenderMich-4.3.pov" ;; 4) RenderMich="$AICD_BaseDir/povray-AICD-templates/RenderMich-4.4.pov" ;; *) echo Fehler in den Kommandozeilenparametern: echo Als Argumente der Option $ParDarst kommen ausschlielich in Frage: echo 1, 2, 3 oder 4. exit 1;; esac shift 2;; # run povray -runpov) PovRayLaufenlassen=1 PovRayErzeugen=1 shift;; # only show isosurface within a shere # produce all and (cut away the rest) -sphere) OriginX=$2 OriginY=$3 OriginZ=$4 Radius=$5 CutSphere=1 shift 5;; # slice the isosurface along a plane -plane) OriginX=$2 OriginY=$3 OriginZ=$4 NormalX=$5 NormalY=$6 NormalZ=$7 CutPlane=1; shift 7;; # minimum arrow length -minarrow) MinArrow=$2 shift 2;; # maximum arrow length -maxarrow) MaxArrow=$2 shift 2;; # povray bond thickness -bt) BondThickness=$2 shift 2;; *) echo $1: unknown option exit 1;; esac done if [ ! -r "$RenderMich" ] then echo The povray template file $RenderMich can not be read. exit 1 fi if [ ! -r "$PovRayIni" ] then echo The povray ini file $PovRayIni can not be read. exit 1 fi # use a recursive MakeAICD function which does one or # more of the following steps: # .log -> .icd -> icd.$Punkte -> .pov -> .png MakeAICD () { echo Datei $1 wird bearbeitet. # noch ein paar Variablen setzen case $1 in *.log) inputbasename=${1%.log};; *.out) inputbasename=${1%.out};; *) inputbasename=$1;; esac PunkteDatei=$inputbasename.icd$Punkte RenderMichNr=`basename "${RenderMich%.pov}"` RenderMichNr=${RenderMichNr#RenderMich-} povoutput=${inputbasename}_${Punkte}_${Limit}_${MagnetfeldX}_${MagnetfeldY}_${MagnetfeldZ}_${Isooberflaeche}_${RenderMichNr} if [ $CutSphere = 1 ] then povoutput=${povoutput}_Sphere_${OriginX}_${OriginY}_${OriginZ}_${Radius} fi if [ $CutPlane = 1 ] then povoutput=${povoutput}_Plane_${OriginX}_${OriginY}_${OriginZ}_${NormalX}_${NormalY}_${NormalZ} fi if [ $BetterPovraynames = 0 ] then Pov_Isoober_inc="Isoober.inc" Pov_Molekuel_inc="Molekuel.inc" Pov_Molekuel_pov="Molekuel.pov" Pov_RenderMich_pov="RenderMich.pov" Pov_Rotate_inc="Rotate.inc" else Pov_Isoober_inc="$povoutput.Isoober.inc" Pov_Molekuel_inc="$povoutput.Molekuel.inc" Pov_Molekuel_pov="$povoutput.Molekuel.pov" Pov_RenderMich_pov="$povoutput.RenderMich.pov" Pov_Rotate_inc="$povoutput.Rotate.inc" fi # zuerst berprfen, ob die PunkteDatei existiert if [ \( ! -f $PunkteDatei \) -a \( ! -f $PunkteDatei.gz \) ] then echo Weder $PunkteDatei noch $PunkteDatei.gz existiert. # jetzt berprfen, ob die .icd-Datei existiert if [ \( ! -f $inputbasename.icd \) -a \( ! -f $inputbasename.icd.gz \) ] then echo Weder $inputbasename.icd noch $inputbasename.icd.gz existieren. # jetzt berprfen, ob die .log-Datei existiert if [ \( ! -f $1 \) -a \( ! -f $1.gz \) ] then echo Bearbeitung abgebrochen. echo Die Datei $1 kann nicht aufgefunden werden. exit 1 fi # Wenn die Datei gepackt ist, dann entpacken if [ \( ! -f $1 \) -a \( -f $1.gz \) ] then gzip -d $1.gz fi # jetzt AICD-extrakt drauf loslassen echo "Starting AICDextractsh" AICDextractsh $1 for ii in $inputbasename.[0-9]*.icd $inputbasename.icd do if [ -r $ii ] then MakeAICD ${ii%.icd} fi done else # .icd-Datei existiert, von da aus weitermachen # ggf. die .icd-Datei entpacken if [ \( ! -f $inputbasename.icd \) -a \( -f $inputbasename.icd.gz \) ] then cat $inputbasename.icd.gz | gzip -d > $inputbasename.icd fi # Punkte-Datei mit Hilfe von NMR-opt erstellen $AICDopt $Punkte $OptimierungsLimit $PunkteDatei $inputbasename.icd # .icd-Datei packen # Wenn die gezippte Datei schon existiert: nicht packen, andernfalls packen if [ -f $inputbasename.icd.gz ] then rm -f $inputbasename.icd else gzip $inputbasename.icd fi # zur weiteren Bearbeitung die Funktion rekursiv aufrufen # schmutziger Trick um die komplette Toolkette mit einer einzigen if then # Konstruktion abzuspielen. MakeAICD $inputbasename fi else # die Punktedatei existiert, jetzt berprfen, ob die .pdb-Datei existiert if [ ! -f $inputbasename.pdb ] then echo Bearbeitung abgebrochen. echo Die Datei $inputbasename.pdb echo kann nicht aufgefunden werden. exit 1 fi # Punkte-Datei ist da # mu aber evtl. ausgepackt werden. if [ \( ! -f $PunkteDatei \) -a \( -f $PunkteDatei.gz \) ] then cat $PunkteDatei.gz | gzip -d > $PunkteDatei fi # cube-file erstellen, wenn gefordert if [ $CubeErzeugen = 1 ] then echo "rufe jetzt AICDcube auf" $AICDcube $PunkteDatei $inputbasename.pdb fi # run povray, if asked for if [ $PovRayErzeugen = 1 ] then # NMR-oberfl mit PunkteDatei aufrufen $AICDoberfl $Limit $MagnetfeldX $MagnetfeldY $MagnetfeldZ $Isooberflaeche $PunkteDatei mv $PunkteDatei.inc $Pov_Isoober_inc # $inputbasename.pov und ~.inc neu anlegen echo "producing $inputbasename.pov" "$AICD_BaseDir/povchem/povchem" -config "$AICD_BaseDir/povray-AICD-templates/povchem.cfg" -table "$AICD_BaseDir/povray-AICD-templates/periodic.tab" -default $inputbasename.pdb echo "modifying $inputbasename.pov to $Pov_Molekuel_pov" ModifyPov.pl < $inputbasename.pov > $Pov_Molekuel_pov rm -f $inputbasename.pov mv $inputbasename.inc $Pov_Molekuel_inc # ggf. die Geometrieanpassung vornehmen und gleichzeitig die .pov-Datei kopieren $Animation $inputbasename.pdb $Atom1 $Atom2 $Atom3 < "$RenderMich" > $Pov_RenderMich_pov #Rotation file echo " // Die folgenden Befehle werden verwendet, um jedes Objekt der" > $Pov_Rotate_inc echo " // Szene einzeln zu transformieren. Hier knnen die Befehle" >> $Pov_Rotate_inc echo " // rotate, translate, scale und matrix verwendet werden." >> $Pov_Rotate_inc echo " rotate x*$XRot" >> $Pov_Rotate_inc echo " rotate y*$YRot" >> $Pov_Rotate_inc echo " rotate z*$ZRot" >> $Pov_Rotate_inc # Function to replace Filenames in .pov/.inc Files # and fix "Not a numbers" nan. Replace_Pov_Filenames () { echo "calling Replace_Pov_Filenames ${1}" sed s%Isoober.inc%${Pov_Isoober_inc}% $1 > ${1}.temp mv ${1}.temp ${1} sed -e "s%Molekuel.inc%${Pov_Molekuel_inc}%" $1 \ -e "s% nan% 90%" > ${1}.temp mv ${1}.temp ${1} sed s%Molekuel.pov%${Pov_Molekuel_pov}% $1 > ${1}.temp mv ${1}.temp ${1} sed s%RenderMich.pov%${Pov_RenderMich_pov}% $1 > ${1}.temp mv ${1}.temp ${1} sed s%Rotate.inc%${Pov_Rotate_inc}% ${1} > $1.temp mv ${1}.temp ${1} } # Replace Camera position in Rendermich.pov echo "Replacing Camera Postion to \<$CamX, $CamY, $CamZ\>" sed -i -e "s%location.*%location \<$CamX, $CamY, $CamZ\>%" "${Pov_RenderMich_pov}" echo 'Inserting #version directive in RenderMich.pov' sed -i -e '1i#version 3.0' $Pov_RenderMich_pov if [ $BetterPovraynames = 1 ] then Replace_Pov_Filenames ${Pov_Isoober_inc} Replace_Pov_Filenames ${Pov_Molekuel_inc} Replace_Pov_Filenames ${Pov_Molekuel_pov} Replace_Pov_Filenames ${Pov_RenderMich_pov} Replace_Pov_Filenames ${Pov_Rotate_inc} fi # Transform the bond thickness ts="#declare All_Bond_Radius = All_Atom_Radius" sed "s%${ts}%${ts}*${BondThickness}%" ${Pov_Molekuel_pov} > ${Pov_Molekuel_pov}.temp mv ${Pov_Molekuel_pov}.temp ${Pov_Molekuel_pov} # Cut the isosurface, if required (F.K.) if [ $CutSphere = 1 ] then mv ${Pov_Isoober_inc} ${Pov_Isoober_inc}.noncut echo "calling $AICDisocut -m ${MaxArrow} -M ${MinArrow} -o $OriginX $OriginY $OriginZ -r $Radius < ${Pov_Isoober_inc}.noncut > ${Pov_Isoober_inc}" $AICDisocut -m $MaxArrow -M $MinArrow -o $OriginX $OriginY $OriginZ -r $Radius < ${Pov_Isoober_inc}.noncut > ${Pov_Isoober_inc} # rm ${Pov_Isoober_inc}.noncut fi if [ $CutPlane = 1 ] then mv ${Pov_Isoober_inc} ${Pov_Isoober_inc}.noncut echo "calling $AICDisocut -m $MaxArrow -m $MinArrow -o $OriginX $OriginY $OriginZ -n $NormalX $NormalY $NormalZ < ${Pov_Isoober_inc}.noncut > ${Pov_Isoober_inc}" $AICDisocut -m $MaxArrow -M $MinArrow -o $OriginX $OriginY $OriginZ -n $NormalX $NormalY $NormalZ < ${Pov_Isoober_inc}.noncut > ${Pov_Isoober_inc} rm ${Pov_Isoober_inc}.noncut fi # folgende Bedingung sollte eigentlich ein numerischer Vergleich sein, # aber bash kennt anscheinend keine floating point Werte if [[ $CutSphere == 0 && $CutPlane == 0 ]]; then if [[ $MaxArrow > 0.0 || $MinArrow > 0.0 ]]; then mv ${Pov_Isoober_inc} ${Pov_Isoober_inc}.noncut echo "calling $AICDisocut -m $MaxArrow -M $MinArrow -r 10000000 < ${Pov_Isoober_inc}.noncut > ${Pov_Isoober_inc}" $AICDisocut -m $MaxArrow -M $MinArrow -r 10000000 < ${Pov_Isoober_inc}.noncut > ${Pov_Isoober_inc} rm ${Pov_Isoober_inc}.noncut fi fi # PovRay aufrufen if [ $PovRayLaufenlassen = 1 ] then povray +FN +i$Pov_RenderMich_pov +o$povoutput.png "$PovRayIni" -P -W$XAufloesung -H$YAufloesung else echo ######################################################### echo echo Call PovRay manually with the following commandline: echo echo povray +FN +i$Pov_RenderMich_pov +o$povoutput.png "$PovRayIni" -P -W$XAufloesung -H$YAufloesung echo echo ######################################################### fi # ggf. alle povray-Dateien kopieren (obsoleted by BetterPovrayNames) if [ $PovRayDateienKopieren = 1 ] then for PovRayDateiname in $Pov_Isoober_inc $Pov_RenderMich_pov $Pov_Molekuel_inc $Pov_Molekuel_pov $Pov_Rotate_inc do cp $PovRayDateiname $1.$PovRayDateiname done fi # ggf. alle povray-Dateien lschen if [ $PovRayDateienLoeschen = 1 ] then rm -f $Pov_Isoober_inc $Pov_RenderMich_pov $Pov_Molekuel_inc $Pov_Molekuel_pov $Pov_Rotate_inc fi fi # PunkteDatei wieder verpacken # Wenn die gezippte Datei schon existiert: nicht packen, andernfalls packen if [ -f $PunkteDatei.gz ] then rm -f $PunkteDatei else gzip $PunkteDatei fi fi } # use MakeAICD() on all command line parameters which # aren't options for i do MakeAICD $i done AICD-2.0.0/AICD-extract.cpp0000775000175000017500000002100111215743000014053 0ustar zehaozehao#include "Tools.h" #include "matrix.h" #include #include #include "minmax.h" #include #include #include #include #include using namespace std ; /********************/ /* */ /* Klasse OrtDichte */ /* */ /********************/ class OrtDichte { Matrix Ort, Dichte ; float Isotropie, Anisotropie ; public: OrtDichte () : Ort (Null,1,3), Dichte (Null,3,3), Isotropie (0), Anisotropie (0) { } void CheckGrenzen (float& MinIso, float& MaxIso, float& MinAniso, float& MaxAniso, float& MinX, float& MaxX, float& MinY, float& MaxY, float& MinZ, float& MaxZ) ; bool Innerhalb (int Ebene, float von, float bis) { return ((*Ort[Ebene] >= von) && (*Ort[Ebene] <= bis)) ; } float GetKoordinate (int Ebene) { return (*Ort[Ebene]) ; } float GetIsotropie () { return (Isotropie) ; } float GetAnisotropie () { return (Anisotropie) ; } Matrix GetOrt () { return (Ort) ; } ; void write (ostream& OutStream) ; friend istream& operator >> (istream& InStream, OrtDichte& OD) ; friend ostream& operator << (ostream& OutStream, const OrtDichte& OD) ; bool operator == (const OrtDichte& OD) { return (Ort == OD.Ort && Dichte == OD.Dichte) ; } bool operator < (const OrtDichte& OD) { return (*Ort[2] < *OD.Ort[2]) ; } } ; void OrtDichte::write (ostream& OutStream) { Ort.write (OutStream) ; Dichte.write (OutStream) ; } istream& operator >> (istream& InStream, OrtDichte& OD) { InStream >> OD.Ort >> OD.Dichte ; OD.Dichte = OD.Dichte.ZeilenSpaltenVertauschen () ; OD.Isotropie = OD.Dichte.Isotropie () ; OD.Anisotropie = OD.Dichte.Anisotropie () ; return (InStream) ; } ostream& operator << (ostream& OutStream, const OrtDichte& OD) { OutStream << OD.Ort << endl << OD.Dichte ; return (OutStream) ; } void OrtDichte::CheckGrenzen (float& MinIso, float& MaxIso, float& MinAniso, float& MaxAniso, float& MinX, float& MaxX, float& MinY, float& MaxY, float& MinZ, float& MaxZ) { if (Isotropie < MinIso) MinIso = Isotropie ; if (Isotropie > MaxIso) MaxIso = Isotropie ; if (Anisotropie < MinAniso) MinAniso = Anisotropie ; if (Anisotropie > MaxAniso) MaxAniso = Anisotropie ; if (*Ort[0] < MinX) MinX = *Ort[0] ; if (*Ort[0] > MaxX) MaxX = *Ort[0] ; if (*Ort[1] < MinY) MinY = *Ort[1] ; if (*Ort[1] > MaxY) MaxY = *Ort[1] ; if (*Ort[2] < MinZ) MinZ = *Ort[2] ; if (*Ort[2] > MaxZ) MaxZ = *Ort[2] ; } /******************/ /* */ /* Klasse Minimax */ /* */ /******************/ const float Gross = float (1e38) ; class Minimax { private: float MinIso,MaxIso,MinAniso,MaxAniso ; float MinX,MaxX,MinY,MaxY,MinZ,MaxZ ; public: Minimax () : MinIso (Gross), MaxIso (-Gross), MinAniso (Gross), MaxAniso (-Gross), MinX (Gross), MaxX (-Gross), MinY (Gross), MaxY (-Gross), MinZ (Gross), MaxZ (-Gross) { } void operator () (OrtDichte OD) { OD.CheckGrenzen (MinIso,MaxIso,MinAniso,MaxAniso,MinX,MaxX,MinY,MaxY,MinZ,MaxZ) ; } float NormOrt (int Ebene,float Wert) ; float NormIso (float Wert) ; float NormAniso (float Wert) ; void Lese (float aMinIso,float aMaxIso,float aMinAniso,float aMaxAniso,float aMinX,float aMaxX,float aMinY,float aMaxY,float aMinZ,float aMaxZ) ; friend ostream& operator << (ostream& OutStream, const Minimax& MM) ; } ; void Minimax::Lese (float aMinIso,float aMaxIso,float aMinAniso,float aMaxAniso,float aMinX,float aMaxX,float aMinY,float aMaxY,float aMinZ,float aMaxZ) { MinIso = aMinIso ; MaxIso = aMaxIso ; MinAniso = aMinAniso ; MaxAniso = aMaxAniso ; MinX = aMinX ; MaxX = aMaxX ; MinY = aMinY ; MaxY = aMaxY ; MinZ = aMinZ ; MaxZ = aMaxZ ; } float Minimax::NormIso (float Wert) { if (MaxIso == MinIso) return (0) ; else { float Ergebnis = (Wert-MinIso)/(MaxIso-MinIso) ; if (Ergebnis < 0) Ergebnis = 0 ; if (Ergebnis > 1) Ergebnis = 1 ; return (Ergebnis) ; } } float Minimax::NormAniso (float Wert) { if (MaxAniso == MinAniso) return (0) ; else { float Ergebnis = ((Wert)-(MinAniso))/(MaxAniso-MinAniso) ; if (Ergebnis < 0) Ergebnis = 0 ; if (Ergebnis > 1) Ergebnis = 1 ; return (Ergebnis) ; //return ((Wert-MinAniso)/(MaxAniso-MinAniso)) ; } } float Minimax::NormOrt (int Ebene,float Wert) { float Ergebnis ; switch (Ebene) { case 0: { Ergebnis = (Wert-MinX)/(MaxX-MinX) ; break ; } ; case 1: { Ergebnis = (Wert-MinY)/(MaxY-MinY) ; break ; } ; case 2: { Ergebnis = (Wert-MinZ)/(MaxZ-MinZ) ; break ; } ; } if (Ergebnis < 0) Ergebnis = 0 ; if (Ergebnis > 1) Ergebnis = 1 ; return (Ergebnis) ; } ostream& operator << (ostream& OutStream, const Minimax& MM) { OutStream << MM.MinIso << " <= Isotropie <= " << MM.MaxIso << endl << MM.MinAniso << " <= Anisotropie <= " << MM.MaxAniso << endl << MM.MinX << " <= X <= " << MM.MaxX << endl << MM.MinY << " <= Y <= " << MM.MaxY << endl << MM.MinZ << " <= Z <= " << MM.MaxZ << endl ; return (OutStream) ; } /**********************/ /* */ /* globale Funktionen */ /* */ /**********************/ void Hilfe () { cout << endl << "AICD-extract - Aufbereiten des Outputs von AICD-extract.pl fuer eine" << endl << " nachfolgende Bearbeitung mittels AICD-remap" << endl << endl << "Dieses Programm wandelt die von AICD-extract.pl extrahierten" << endl << "Stromdichtedaten in ein binaeres Format um, das von AICD-remap" << endl << "gelesen und weiter verarbeitet werden kann. Die binaere Datei" << endl << "erhaelt als Namen den Namen des Output-files von AICD-extract.pl mit" << endl << "einem angehaengten \".b\"." << endl << endl << "Zur Informationen werden die Anzahl der gelesenen Stromdichtetensoren" << endl << "und die Minimal- und Maximalwerte der Isotropie der Stromdichte, der" << endl << "Anisotropie der Stromdichte und der Ortskoordinaten ausgegeben. Diese" << endl << "Informationen koennen durch Aufruf von" << endl << endl << "head -12 Binaerdatei.b" << endl << endl << "noch einmal ausgegeben werden." << endl << endl << "Aufruf: AICD-extract input-file(s)" << endl << "Output: input-file.b" << endl << endl ; } /*****************/ /* */ /* Hauptprogramm */ /* */ /*****************/ typedef list TStromdichten ; int main (int argc, char* argv []) { char* Inputfilename ; // int Ebene ; // float von, bis ; if (argc == 1) Hilfe () ; else for (int ArgIndex = 1; ArgIndex < argc; ++ArgIndex) { // Parameter einlesen Inputfilename = argv[ArgIndex] ; string Outputfilename = string(Inputfilename)+".b"; cout << endl << ArgIndex << ". Input-file: " << Inputfilename << endl ; // Einlesen der Daten aus dem input-file TStromdichten Stromdichte ; ifstream Inputfile (Inputfilename) ; // Ausgabe in binr formatierte Datei #ifdef IRIX ofstream Bindatei (Outputfilename.c_str()) ; #else ofstream Bindatei (Outputfilename.c_str(), ios::binary) ; #endif OrtDichte Temp; while (Inputfile) { Inputfile >> Temp ; if (Inputfile) Stromdichte.push_back (Temp) ; } cout << "Es wurden " << Stromdichte.size () << " Stromdichtetensoren eingelesen." << endl ; // Minimal- und Maximalwerte ermitteln Minimax Grenzen (for_each (Stromdichte.begin (), Stromdichte.end (), Minimax ())) ; Matrix Mittelpunkt (Null,1,3) ; Mittelpunkt = ((*Stromdichte.begin()).GetOrt ()+(*(++Stromdichte.begin())).GetOrt ())/ float (2.0) ; float Radius = 0 ; { for (TStromdichten::iterator Index = Stromdichte.begin(); Index != Stromdichte.end(); ++Index) Radius = max(Radius,(Mittelpunkt - (*Index).GetOrt ()).Laenge ()) ; } cout << endl << "Grenzen:" << endl << Grenzen << endl << "Atomposition:" << endl << Mittelpunkt << endl << "Radius: " << Radius << endl ; Bindatei << "Anzahl der Stromdichtetensoren: " << Stromdichte.size () << endl << "Grenzen:" << endl << Grenzen << "Atomposition:" << endl << Mittelpunkt << "Radius: " << Radius << endl ; // einzelne Tensoren ausgeben // // Sortieren darf nicht durchgefhrt werden, weil das vom MSC erstellte Programm dann maximal 32767 Tensoren // ausgeben kann!! // // Stromdichte.sort () ; { for (TStromdichten::iterator Index = Stromdichte.begin(); Index != Stromdichte.end(); ++Index) (*Index).write (Bindatei) ; } } return 0; } AICD-2.0.0/AICD-cube.cpp0000775000175000017500000002761111215743000013334 0ustar zehaozehao#include "Tools.h" #include "matrix.h" #include #include #include #include #include #include #include #include #include #include #include using namespace std ; /*******************/ /* */ /* Klasse AtomInfo */ /* */ /*******************/ class AtomInfo { private: string AtomTyp ; float X,Y,Z ; public: AtomInfo () : AtomTyp ("Unknown"), X(0.0), Y(0.0), Z(0.0) {} ; bool operator == (const AtomInfo AI) { return ((AtomTyp == AI.AtomTyp) && (X == AI.X) && (Y == AI.Y) && (Z == AI.Z)) ; } ; bool operator < (const AtomInfo AI) { return (X < AI.X) ; } ; friend ostream& operator << (ostream& OutStream, const AtomInfo& AI) ; friend istream& operator >> (istream& InStream, AtomInfo& AI) ; } ; const char* AtomSymbole [87] = { "", "H" , "He", "Li","Be", "B" ,"C" ,"N" ,"O" ,"F" ,"Ne", "Na","Mg", "Al","Si","P" ,"S" ,"Cl","Ar", "K" ,"Ca","Sc","Ti","V" ,"Cr","Mn","Fe","Co","Ni","Cu","Zn","Ga","Ge","As","Se","Br","Kr", "Rb","Sr","Y" ,"Zr","Nb","Mo","Tc","Ru","Rh","Pd","Ag","Cd","In","Sn","Sb","Te","I" ,"Xe", "Cs","Ba","La", "Ce","Pr","Nd","Pm","Sm","Eu","Gd","Tb","Dy","Ho","Er","Tm","Yb","Lu", "Hf","Ta","W" ,"Re","Os","Ir","Pt","Au","Hg","Tl","Pb","Bi","Po","At","Rn" } ; ostream& operator << (ostream& OutStream, const AtomInfo& AI) { int AtomNr = 0 ; for (int I = 1; I < 87; ++I) if (AtomSymbole[I] == AI.AtomTyp) AtomNr = I ; OutStream << ' ' << AtomNr << ' ' << setprecision (5) << 0.0 << ' ' << setprecision (5) << AI.X << ' ' << setprecision (5) << AI.Y << ' ' << setprecision (5) << AI.Z << endl ; return (OutStream) ; } istream& operator >> (istream& InStream, AtomInfo& AI) { string Dummy ; float Bohr = float (0.529177249) ; InStream >> Dummy ; while ((Dummy != "ATOM") && InStream) InStream >> Dummy ; if (InStream) { InStream >> Dummy >> AI.AtomTyp >> Dummy >> Dummy >> AI.X >> AI.Y >> AI.Z ; AI.X /= Bohr ; AI.Y /= Bohr ; AI.Z /= Bohr ; } return (InStream) ; } typedef list MolInfo ; /******************/ /* */ /* Klasse Minimax */ /* */ /******************/ const float Gross = float (1e38) ; class Minimax { private: float MinIso,MaxIso,MinAniso,MaxAniso ; float MinX,MaxX,MinY,MaxY,MinZ,MaxZ ; public: Minimax () : MinIso (Gross), MaxIso (-Gross), MinAniso (Gross), MaxAniso (-Gross), MinX (Gross), MaxX (-Gross), MinY (Gross), MaxY (-Gross), MinZ (Gross), MaxZ (-Gross) { } float NormOrt (int Ebene,float Wert) ; float RealOrt (int Ebene,float Wert) ; float NormIso (float Wert) ; float NormAniso (float Wert) ; float DiffX () { return (MaxX-MinX) ; } ; float DiffY () { return (MaxY-MinY) ; } ; float DiffZ () { return (MaxZ-MinZ) ; } ; void CheckGrenzen (const Minimax& MM) { CheckGrenzen (MM.MinIso,MM.MaxIso,MM.MinAniso,MM.MaxAniso,MM.MinX,MM.MaxX,MM.MinY,MM.MaxY,MM.MinZ,MM.MaxZ) ; } void CheckGrenzen (float aMinIso,float aMaxIso,float aMinAniso,float aMaxAniso,float aMinX,float aMaxX,float aMinY,float aMaxY,float aMinZ,float aMaxZ) ; friend ostream& operator << (ostream& OutStream, const Minimax& MM) ; friend istream& operator >> (istream& InStream, Minimax& MM) ; } ; void Minimax::CheckGrenzen (float aMinIso,float aMaxIso,float aMinAniso,float aMaxAniso,float aMinX,float aMaxX,float aMinY,float aMaxY,float aMinZ,float aMaxZ) { if (MinIso > aMinIso) MinIso = aMinIso ; if (MaxIso < aMaxIso) MaxIso = aMaxIso ; if (MinAniso > aMinAniso) MinAniso = aMinAniso ; if (MaxAniso < aMaxAniso) MaxAniso = aMaxAniso ; if (MinX > aMinX) MinX = aMinX ; if (MaxX < aMaxX) MaxX = aMaxX ; if (MinY > aMinY) MinY = aMinY ; if (MaxY < aMaxY) MaxY = aMaxY ; if (MinZ > aMinZ) MinZ = aMinZ ; if (MaxZ < aMaxZ) MaxZ = aMaxZ ; } float Minimax::NormIso (float Wert) { if (MaxIso == MinIso) return (0) ; else { float Ergebnis = (Wert-MinIso)/(MaxIso-MinIso) ; if (Ergebnis < 0) Ergebnis = 0 ; if (Ergebnis > 1) Ergebnis = 1 ; return (Ergebnis) ; } } float Minimax::NormAniso (float Wert) { if (MaxAniso == MinAniso) return (0) ; else { float Ergebnis = ((Wert)-(MinAniso))/(MaxAniso-MinAniso) ; if (Ergebnis < 0) Ergebnis = 0 ; if (Ergebnis > 1) Ergebnis = 1 ; return (Ergebnis) ; //return ((Wert-MinAniso)/(MaxAniso-MinAniso)) ; } } float Minimax::NormOrt (int Ebene,float Wert) { float Ergebnis ; switch (Ebene) { case 0: { Ergebnis = (Wert-MinX)/(MaxX-MinX) ; break ; } ; case 1: { Ergebnis = (Wert-MinY)/(MaxY-MinY) ; break ; } ; case 2: { Ergebnis = (Wert-MinZ)/(MaxZ-MinZ) ; break ; } ; } if (Ergebnis < 0) Ergebnis = 0 ; if (Ergebnis > 1) Ergebnis = 1 ; return (Ergebnis) ; } float Minimax::RealOrt (int Ebene,float Wert) { float Ergebnis ; if (Wert < 0) Wert = 0 ; if (Wert > 1) Wert = 1 ; switch (Ebene) { case 0: { Ergebnis = Wert*(MaxX-MinX)+MinX ; break ; } ; case 1: { Ergebnis = Wert*(MaxY-MinY)+MinY ; break ; } ; case 2: { Ergebnis = Wert*(MaxZ-MinZ)+MinZ ; break ; } ; } return (Ergebnis) ; } ostream& operator << (ostream& OutStream, const Minimax& MM) { OutStream << MM.MinIso << " <= Isotropie <= " << MM.MaxIso << endl << MM.MinAniso << " <= Anisotropie <= " << MM.MaxAniso << endl << MM.MinX << " <= X <= " << MM.MaxX << endl << MM.MinY << " <= Y <= " << MM.MaxY << endl << MM.MinZ << " <= Z <= " << MM.MaxZ << endl ; return (OutStream) ; } istream& operator >> (istream& InStream, Minimax& MM) { string Dummy ; InStream >> MM.MinIso >> Dummy >> Dummy >> Dummy >> MM.MaxIso >> MM.MinAniso >> Dummy >> Dummy >> Dummy >> MM.MaxAniso >> MM.MinX >> Dummy >> Dummy >> Dummy >> MM.MaxX >> MM.MinY >> Dummy >> Dummy >> Dummy >> MM.MaxY >> MM.MinZ >> Dummy >> Dummy >> Dummy >> MM.MaxZ ; return (InStream) ; } /*******************/ /* */ /* Klasse KartNetz */ /* */ /*******************/ class KartNetz { private: Minimax Grenzen ; float* Daten ; int AnzahlGitterpunkte ; Matrix Max ; public: KartNetz () : AnzahlGitterpunkte (0), Daten (0), Max (Null,1,3) {} ; KartNetz (istream& InStream) ; ~KartNetz () ; void ParameterAusgabe (ostream& OutStream) const ; void SchreibePov (ostream& OutStream,MolInfo Molekuel) ; float* At (int x,int y,int z) ; inline float RealWert (int Koordinate, int Wert) ; } ; KartNetz::KartNetz (istream& InStream) : AnzahlGitterpunkte (0), Max (Null,1,3) { string Dummy ; InStream >> Dummy >> AnzahlGitterpunkte >> Dummy >> *Max[0] >> Dummy >> *Max[1] >> Dummy >> *Max[2] >> Dummy >> Grenzen ; InStream.ignore (1) ; // cout << "Streampos: " << InStream.tellg () << endl ; assert (AnzahlGitterpunkte == Max.x()*Max.y()*Max.z()) ; Daten = new float [AnzahlGitterpunkte*9] ; InStream.read ((char *)Daten,sizeof (float)*9*AnzahlGitterpunkte) ; } KartNetz::~KartNetz () { delete [] Daten ; } inline float KartNetz::RealWert (int Koordinate, int Wert) { return (Grenzen.RealOrt (Koordinate,float (Wert) / (*Max[Koordinate]-1))) ; } float* KartNetz::At (int x,int y,int z) { return (&Daten[((z*Max.y()+y)*Max.x()+x)*9]) ; } void KartNetz::ParameterAusgabe (ostream& OutStream) const { OutStream << AnzahlGitterpunkte << " = " << *Max[0] << " * " << *Max[1] << " * " << *Max[2] << endl << "Grenzen:" << endl << Grenzen << endl ; } void KartNetz::SchreibePov (ostream& OutStream,MolInfo Molekuel) { float* Anisotropie = new float [AnzahlGitterpunkte] ; // ber Daten iterieren float* AnisotropieAkt = Anisotropie ; { for (int Z = 0; Z < Max.z(); ++Z) { for (int Y = 0; Y < Max.y(); ++Y) { for (int X = 0; X < Max.x(); ++X) { // Anisotropie berechnen Matrix CurMatrix (At(X,Y,Z),3,3) ; *AnisotropieAkt++ = CurMatrix.Anisotropie () ; } } } } cerr << "Cube-file wird geschrieben. Bitte warten." << endl ; float StepX = Grenzen.DiffX () / Max.x() ; float StepY = Grenzen.DiffY () / Max.y() ; float StepZ = Grenzen.DiffZ () / Max.z() ; // Cube-file-header ausgeben OutStream << " (empty)" << endl << " Anisotropy of the Induced Current Density" << endl << ' ' << Molekuel.size () << " " << RealWert (0,0)+StepX/2 << " " << RealWert (1,0)+StepY/2 << " " << RealWert (2,0)+StepZ/2 << endl << ' ' << Max.x() << " " << StepX << " 0.00000 0.00000" << endl << ' ' << Max.y() << " 0.00000 " << StepY << " 0.00000" << endl << ' ' << Max.z() << " 0.00000 0.00000 " << StepZ << endl ; // Moleklinformation ausgeben OutStream.setf (ios::showpoint) ; ostream_iterator MolPrinter (OutStream) ; copy (Molekuel.begin(),Molekuel.end(),MolPrinter) ; // Alle Punkte ausgeben OutStream.setf (ios::showpoint | ios::scientific | ios::uppercase) ; AnisotropieAkt = Anisotropie ; { for (int X = 0; X < Max.x(); ++X) { for (int Y = 0; Y < Max.y(); ++Y) { for (int Z = 0; Z < Max.z(); ++Z) { OutStream << setprecision (5) << " " << Anisotropie[((Z*Max.y())+Y)*Max.x()+X] << endl ; } } } } // Speicher freigeben delete [] Anisotropie ; } /**********************/ /* */ /* globale Funktionen */ /* */ /**********************/ void Hilfe () { cout << endl << "AICD-cube - Erzeugung eines cube-files aus dem Output" << endl << " von AICD-remap" << endl << endl << "Dieses Programm liest die Stromdichtedaten aus dem" << endl << "output-file von AICD-remap und die Strukturdaten des" << endl << "Molekuels aus einem pdb-file und produziert daraus ein" << endl << "cube-file der Anisotropie der Stromdichtetensoren. Das" << endl << "cube-file kann z.B. von GaussView gelesen und zur Anzeige" << endl << "der Isooberflaeche verwendet werden." << endl << endl << "Die input-files muessen in zwei Listen angegeben werden." << endl << "Zunaechst folgen die output-files von AICD-remap und" << endl << "schliesslich die zugehoerigen pdb-files in derselben" << endl << "Reihenfolge." << endl << endl << "Die output-files erhalten den Namen des output-files von" << endl << "AICD-remap mit einem angehaengten \".cub\"." << endl << endl << "Aufruf: AICD-cube input-file(s) input-file(s) (.pdb-files)" << endl << "Output: input-file.cub" << endl << endl ; } /*****************/ /* */ /* Hauptprogramm */ /* */ /*****************/ int main (int argc, char* argv []) { if ((argc < 3) || ((argc & 1) == 0)) Hilfe () ; else for (int ArgIndex = 0; ArgIndex < (argc >> 1); ++ArgIndex) { char *Inputfilename, *PDBFilename ; // Parameter einlesen Inputfilename = argv[ArgIndex+1] ; PDBFilename = argv[ArgIndex+1+(argc >> 1)] ; cout << endl << ArgIndex+1 << ". Dateienpaar: " << Inputfilename << " und " << PDBFilename << endl ; // Einlesen des PDB-Files ifstream PDBFile (PDBFilename) ; MolInfo Molekuel ; while (PDBFile) { AtomInfo Temp ; PDBFile >> Temp ; if (PDBFile) Molekuel.push_back (Temp) ; } // Moleklinformation ausgeben cout << endl << "Moleklinformationen:" << endl ; ostream_iterator MolPrinter (cout) ; copy (Molekuel.begin(),Molekuel.end(),MolPrinter) ; cout << endl ; // Einlesen der Daten aus dem input-file ifstream Inputfile (Inputfilename,ios::binary) ; KartNetz globalesNetz (Inputfile) ; globalesNetz.ParameterAusgabe (cout) ; // cub-Datei schreiben ofstream CubeDatei ((string(Inputfilename)+".cub").c_str(),ios::binary) ; globalesNetz.SchreibePov (CubeDatei,Molekuel) ; } return 0; } AICD-2.0.0/AICD-cube.o0000775000175000017500000013645012536657614013040 0ustar zehaozehaoELF>(K@@>;!#%'*,.024/DL$DD$s/OvO/WsW/_ v_ /gsg/ovo/wsw/vD/O sDO D/G$vDG$W/t"\\^_]DWfff.W O/t!\\^_]@Wfff.t[t6u(WG\\^W_]f(W G$\\^D(WG\\^묐@_]tKt&uWO\YX(W O$\YX(fDWO\YX(fDHHf.SHH(HtH{8[@Ld$Lg8H\$Hl$Lt$L|$Ll$H8Lo(LAALELd$L|$0A,.Lt$(H\$lHcIDHl$Ll$ H8H\$Hl$H(HHt#H|$ D$ H\$Hl$ H(HHAWAVIAUE1ATUSHHV L|$~]DCE11~B@LLD9k ~ICD$fZAHHHCB I9kAD9k HL[]A\A]A^A_ùEDAWAVAUATIUSHHH$@HHHtLI LP0(L9 AH|$ t H|$ HĘ[]A\A]A^A_HHE HP09LI$ LP0LI$ LP0LI$ LP0.LI LP0HH HP0'EHH HP0@USHHH@HH{85CCH5HþHHH@HH}8ECHHHþHHH@HH]}8ECHHHHH@HH!}8ECHH2HþHHH@HH}8ECHH4HþHHH@HH}8_ECHH6HþHHH@HH7}81ECHH6HþHHH@HH}8ECHH9HþHHH@HH}8ECHH$HþHHH@HHM}8ECHHHHH@HH}8ECHH8HþHHH@HH}8]ECHH4HþHHH@HHu}8/ECHH4HþHHH@HH'}8ECHH HþHHH@HH}8ECHHHHH@HH}8ECHH8HþHHH@HHO}8ECHH)HþHHH@HH}8[ECHHHHH@HH}8?ECHH<HþHHH@HHw}8ECHHHþHHH@HH)}8ECHHHHH@HH}8ECHHH[]f.HH HP0DHHE HP0@HHE HP0@HHE HP0-@HHE HP0[@HHE HP0@HHE HP0@HHE HP0@HHE HP0@HHE HP0A@HHE HP0]@HHE HP0@HHE HP0@HHE HP0@HHE HP0@HHE HP01@HHE HP0_@HHE HP0@HHE HP0@HHE HP0@HHE HP0@HHE HP0!ffffff.ATUHSH0F$D$,F D$(FD$$FD$ FD$FD$F D$FD$FD$ ZHHD$ HZHHH@LMA|$8 AD$CHHD$HZHHD$HZHHH@LM:A|$8AD$CHHD$HZ HHD$HZHHH@LMA|$8[AD$CHHD$ HZ HHD$$HZHHH@LMLA|$8AD$CHHD$(HZ HHD$,HZHHH@LMA|$8AD$CHHH0H[]A\LI$ LP0@LI$ LP08@LI$ LP0@LI$ LP0@LI$ LP0=fffff.AVAUATUSHH{DHcS@HCHs0D0 D,HcD$HžHHDHžHHDHžHDHHHH@LM%A|$8AD$CHHHžHHEH@LMA|$8AD$CHHHHHHH@HH}8thECH[]A\A]A^HfLI$ LP0*@LI$ LP0]@HHE HP0EfAWAVAUATUSH8Y @O L~|$DHH,HH@HH6 HcD$DL$`H$pL$Ht$(D$ IHHT$ HDHL$HD$0HD$PHHD${8 CCHt$ HHþHHLHHH HHHHHH@LMDA}8: AECHHH|$H HLƄ$@HDŽ$`1HDŽ$8Ƅ$AH$`HHBHL$8H HDŽ$hHDŽ$HHDŽ$PHDŽ$XI H$`HDŽ$`HxI~HDŽ$`HDŽ$`H|$IvI~HHH$`L1HxL$L$L$f$HH@HH {8 CCHHHHH@HHY }8ECHHH$L9tfHsHL9uHH@HH{8CCHH|$HƄ$0H|$PH HDŽ$P1HDŽ$(Ƅ$1HBHT$PHD$XHDŽ$8HDŽ$@HDŽ$HHLPHD$PHDŽ$PHxH|$PHD$PHDŽ$PHHt$PH|$HH|$P LHHHD$PH|$P1HxHt$PH$pH$pH$ H$/LHH$HHHH|$ L$HHH$pƄ$HH 1HDŽ$hHDŽ$@H$pHƄ$IHD$HHBHDŽ$PHDŽ$XHDŽ$`HDŽ$hHpH$pHxH$pHDŽ$pHDŽ$hHH$pH|$ HH$pLHH H$pH$p1HxH$HH7H$ HH9IH$L$L$L$L9tK(HHHtHsCECEC E LHHL9uH$pH$pLH$L9u .DHH{H+HH9HL9uH$pHDŽ$pHDŽ$hHDŽ$xHH$pHpH$pHDŽ$xH@HH H|$ H$pH@HpHDŽ$hH$pH|$PHD$PHDŽ$PHD$`HH|$PHxH|$PHD$`HHHH H|$HD$PH@HD$XHLPHDŽ$PH$L9t7A fDHH{H+HH9HL9uI~HDŽ$`HDŽ$`HDŽ$pI~xI~HHDŽ$pHH H|$H$`H@HDŽ$hI HDŽ$`D$D9D$ .HD$(HT$0D$ HD$(LxHH@H*HHT$0HH&H$.LLLDŽ$DŽ$DŽ$$uG(HHHt&L$C$C$C LHH$HHeHGHH$-6fDHH HP0LIE LP0HH HP0HHE HP0IHH HP0H$`LHxw bHHHxw H$pH$pHxHD$PH|$PHxw 7H81[]A\A]A^A_MtRGH$)H)G[H$*IGPWIH$H$HHHL$8H$`HH HDŽ$hI I~H$H$LH$LH$HH|$PH$HH$HHL$8HT$PHH HD$XHLPH|$PH$HH$H|$PH$H$aH$pH$H$HH$H$HH$H$H$pH$HH$HHL$HH$pHH HpH$pH$HH$뽸HtNGH$,Ht-GH$+GPW믋GPWLH$H$H$pH$H$HHH|$PH$HxH$H|$PH$HHHL$8H|$PHHT$PHH HD$XHLPH$H$H$BI~xH$H$I~H$HHL$8IH$`HH HDŽ$hI H$HGPW!LH$H$HHH$pH$HpH$H$pH$HHHL$HH$pHH$pHH HpH$ H$H$QGPWHHHtSHH[HHHtSHH[matrix.hATOMAICD-cube.cpp (empty) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 von AICD-remapReihenfolge.Output: input-file.cub <= Isotropie <= <= Anisotropie <= <= X <= <= Y <= <= Z <= = * Grenzen:. Dateienpaar: und Moleklinformationen:.cubUnknownHHeLiBeBCNOFNeNaMgAlSiPSClArKCaScTiVCrMnFeCoNiCuZnGaGeAsSeBrKrRbSrYZrNbMoTcRuRhPdAgCdInSnSbTeIXeCsBaLaCePrNdPmSmEuGdTbDyHoErTmYbLuHfTaWReOsIrPtAuHgTlPbBiPoAtRn(Spalten == 1) && (Zeilen == 3)(ZeilenIndex >= 0) && (ZeilenIndex < Zeilen)(Spalten == 3) && (Zeilen == 3)AnzahlGitterpunkte == Max.x()*Max.y()*Max.z()Cube-file wird geschrieben. Bitte warten. Anisotropy of the Induced Current DensityAICD-cube - Erzeugung eines cube-files aus dem OutputDieses Programm liest die Stromdichtedaten aus demoutput-file von AICD-remap und die Strukturdaten desMolekuels aus einem pdb-file und produziert daraus eincube-file der Anisotropie der Stromdichtetensoren. Dascube-file kann z.B. von GaussView gelesen und zur Anzeigeder Isooberflaeche verwendet werden.Die input-files muessen in zwei Listen angegeben werden.Zunaechst folgen die output-files von AICD-remap undschliesslich die zugehoerigen pdb-files in derselbenDie output-files erhalten den Namen des output-files vonAICD-remap mit einem angehaengten ".cub".Aufruf: AICD-cube input-file(s) input-file(s) (.pdb-files)HHH9Gu HG@HùHHH9Gu HG@HùHHH9Gu HGHùHHH9GW HGw(HcH I\YHcXXHj\\BXAYXPYYYYXXXXZZYXYHQfZùfEEAWAVAUATIUSHHH9t7AL|$A@HH{H+HI9uHL9uH[]A\A]A^A_øHtDGLċGPW & \{59         B    X// 6MatrixIfET Matrix::Anisotropie() const [with T = float]T* Matrix::operator[](int) const [with T = float]T* Matrix::operator[](int) const [with T = int]T Matrix::z() const [with T = int]T Matrix::y() const [with T = int]T Matrix::x() const [with T = int]KartNetz::KartNetz(std::istream&)6MatrixIiE?????GCC: (GNU) 4.4.5 20110214 (Red Hat 4.4.5-6)zPRx  44H4\{pz&D]ALALAV9D[ A 49D[ A P8DZ A $lIQN@WMN0k G HBBE E(A0A8GPm 8D0A(B BBBA (D M HBBB B(D0A8DPC 8A0A(B BBBA zPLRx L$hBBB B(D0A8GPO 8D0A(B BBBH PtBJF F(E0D8Di 8D0A(B BBBA LZBBE B(A0A8G` 8A0A(B BBBA @|BEH D(F0FPq 0D(A BBBA LBEB F(A0A8G 8A0A(B BBBA (! AAD F DAO 0<qBAD DP  DABI <pBBB A(A0` (A BBBQ PLBBB B(A0A8Gn 8C0A(B BBBA .symtab.strtab.shstrtab.rela.text.rela.data.bss.rela.ctors.rela.text._ZN6MatrixIfED2Ev.rela.text._ZN6MatrixIfED0Ev.rela.text._ZN6MatrixIiED2Ev.rela.text._ZN6MatrixIiED0Ev.rodata.str1.1.rodata.str1.8.rela.text._ZNK6MatrixIiE1zEv.rela.text._ZNK6MatrixIiE1yEv.rela.text._ZNK6MatrixIiE1xEv.rela.text._ZNK6MatrixIfE11AnisotropieEv.rela.text._ZNSt10_List_baseI8AtomInfoSaIS0_EED2Ev.gcc_except_table.rela.rodata._ZTV6MatrixIfE.rela.rodata._ZTI6MatrixIfE.rodata._ZTS6MatrixIfE.rodata.rela.rodata._ZTV6MatrixIiE.rela.rodata._ZTI6MatrixIiE.rodata._ZTS6MatrixIiE.rodata.cst4.rodata.cst8.comment.note.GNU-stack.rela.eh_frame_ZN6MatrixIfED5Ev_ZN6MatrixIiED5Ev.group_ZNSt10_List_baseI8AtomInfoSaIS0_EED5Ev@ <-L <.X<P`<Rh<Sp<[x<3<E<<<K<< 20v7<+3 &8(<1X6;X66`<G`6Bx0<d6_0<6|ص0<60<26)29<98`< =9`<!`=8`<#3=(.XP<%\>W`<'\?d@ H<*@P0<,@ A B H<0Bȹ0<2+B BBOC\0 C-eMCzPCu0<9PHZ`=: j" &-</&!f/&#/@&/@5%/2')/3C/"*,./0245689m5r5w5|5 667     44{ z":G_l"~!* """!0 ""00&"99G"!9Z"#8mPM "%("'!Cb"'h %/@@ ZSYds Z  %1?`x@ 0! `q "!Y`s 6d  B n t     9 J ]    " Q c q   !,  !. !2 !4  AICD-cube.cpp_GLOBAL__I__Z7spawnvpiPKcPKPc_ZStL8__ioinit_ZZNK6MatrixIiE1zEvE19__PRETTY_FUNCTION___ZZNK6MatrixIiE1yEvE19__PRETTY_FUNCTION___ZZNK6MatrixIiE1xEvE19__PRETTY_FUNCTION___ZZNK6MatrixIfEixEiE19__PRETTY_FUNCTION___ZZNK6MatrixIfE11AnisotropieEvE19__PRETTY_FUNCTION___ZZNK6MatrixIiEixEiE19__PRETTY_FUNCTION___ZZN8KartNetzC1ERSiE19__PRETTY_FUNCTION__.LC0.LC1.LC9.LC19.LC6.LC7_ZN7Minimax12CheckGrenzenEffffffffff__gxx_personality_v0_ZN7Minimax7NormIsoEf_ZN7Minimax9NormAnisoEf_ZN7Minimax7NormOrtEif_ZN7Minimax7RealOrtEif_ZNSt8ios_base4InitC1Ev__dso_handle_ZNSt8ios_base4InitD1Ev__cxa_atexit_ZN6MatrixIfED2Ev_ZTV6MatrixIfE_ZdaPv_ZN6MatrixIfED1Ev_ZN6MatrixIfED0Ev_ZdlPv_ZN6MatrixIiED2Ev_ZTV6MatrixIiE_ZN6MatrixIiED1Ev_ZN6MatrixIiED0Ev_ZN8KartNetzD2Ev_ZN8KartNetzD1Ev_ZNK6MatrixIiE1zEv__assert_fail_ZNK6MatrixIiE1yEv_ZNK6MatrixIiE1xEv_ZN8KartNetz2AtEiii_Z7spawnvpiPKcPKPcforkwaitexecvp_ZrsIfERSiS0_R6MatrixIT_E_ZNSi10_M_extractIdEERSiRT__ZNK6MatrixIfE11AnisotropieEv_ZNSt10_List_baseI8AtomInfoSaIS0_EED2Ev_ZNSs4_Rep20_S_empty_rep_storageE_ZNSs4_Rep10_M_destroyERKSaIcE_ZNSt10_List_baseI8AtomInfoSaIS0_EED1Ev_Unwind_Resume_ZrsRSiR8AtomInfo_ZStrsIcSt11char_traitsIcESaIcEERSt13basic_istreamIT_T0_ES7_RSbIS4_S5_T1_E_ZNKSs7compareEPKc_ZNSi10_M_extractIfEERSiRT__ZNSsD1Ev_ZrsRSiR7Minimax_ZN8KartNetzC2ERSi_Znam_ZNSirsERi_ZNSi6ignoreEl_ZNSi4readEPcl_ZN8KartNetzC1ERSi_ZlsRSoRK8AtomInfoAtomSymbole_ZSt16__ostream_insertIcSt11char_traitsIcEERSt13basic_ostreamIT_T0_ES6_PKS3_l_ZNSolsEi_ZNSo9_M_insertIdEERSoT__ZNSo3putEc_ZNSo5flushEv_ZNKSt5ctypeIcE13_M_widen_initEv_ZSt16__throw_bad_castv_ZN8KartNetz11SchreibePovERSoSt4listI8AtomInfoSaIS2_EE_ZSt4cerr_ZNSo9_M_insertImEERSoT__Z5Hilfev_ZSt4cout_ZlsRSoRK7Minimax_ZNK8KartNetz16ParameterAusgabeERSomain_ZStlsISt11char_traitsIcEERSt13basic_ostreamIcT_ES5_PKcstrlen_ZNSt8ios_baseC2Ev_ZTTSt14basic_ifstreamIcSt11char_traitsIcEE_ZTVSt9basic_iosIcSt11char_traitsIcEE_ZNSt9basic_iosIcSt11char_traitsIcEE4initEPSt15basic_streambufIcS1_E_ZTVSt14basic_ifstreamIcSt11char_traitsIcEE_ZNSt13basic_filebufIcSt11char_traitsIcEEC1Ev_ZNSt13basic_filebufIcSt11char_traitsIcEE4openEPKcSt13_Ios_Openmode_ZNSt9basic_iosIcSt11char_traitsIcEE5clearESt12_Ios_Iostate_ZNSsC1EPKcRKSaIcE_ZNSsC1ERKSs_ZNSs6appendEPKcm_ZTTSt14basic_ofstreamIcSt11char_traitsIcEE_ZTVSt14basic_ofstreamIcSt11char_traitsIcEE_Znwm_ZNSt15_List_node_base4hookEPS__ZTVSt13basic_filebufIcSt11char_traitsIcEE_ZNSt13basic_filebufIcSt11char_traitsIcEE5closeEv_ZNSt12__basic_fileIcED1Ev_ZTVSt15basic_streambufIcSt11char_traitsIcEE_ZNSt6localeD1Ev_ZNSt8ios_baseD2Ev_ZNSt9basic_iosIcSt11char_traitsIcEE8setstateESt12_Ios_Iostate_ZNSt9basic_iosIcSt11char_traitsIcEED2Ev_ZNSt13basic_filebufIcSt11char_traitsIcEED1Ev_ZNSt14basic_ifstreamIcSt11char_traitsIcEED1Ev_ZNSt14basic_ofstreamIcSt11char_traitsIcEED1Ev__cxa_begin_catch__cxa_rethrow_ZNSt15basic_streambufIcSt11char_traitsIcEED2Ev__cxa_end_catch_ZTI6MatrixIfE_ZTVN10__cxxabiv117__class_type_infoE_ZTS6MatrixIfE_ZTI6MatrixIiE_ZTS6MatrixIiEpthread_cancel&'&'2'&'  @ A  B>FRSVWX_Z @  Q ]b c% ]lbwbbbddd(e` $^s ]dbbbddbbbddb&b1b>dKdVbablbyddbbbd ] ^e ` Kh ]bib(i3b?iJbWibbmfzjSRPhk ]    Q 5 ^< F K pP Q[ ec Lk ` n c o p o2 qG oh q} o q o q r s t6 up h P R T E h< [M GU Si R P w o w w w r s S R@ PL PX Rd S ? ? ?  o#r+s8 @orsox% %0o8)PqZ %eom)q %o)qrsop( %3oAqN (Vorsop ;oq Go&r.sFoRp\ Qgouqrsm SR?rGsOP_RnS} %oqtR7FQtmttttt   Qt(u9zD zc zhrps} ors for s@rHsU 8]ors pors o*r2s? 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J!oU!pb! j!ou!p!r!s! !o"r"s"{C"rd"t"t"t"u" " " "Q#z'# z# z#r#s#p# #o#~# #~# $o=$rE$sO$V$]$t$ $ $% % @%&%7%V%%z% z% z%r%s% %o&r&s5& z:&mI&zT& zs& zx&r&s&&& & '*' 6' @?'R'h'''l' z'|''' &''( (!( /( (( ( @((()0) ]C) ]))))v) ]*I)* 5* @A* J*[*o* x*** * **O* * @* **+ +++ D+ I+\+ p+ ]+I+ + @+ +++ +++ , ,F,z], zk,uy, +,,a,,,- ]- A-^T-to-t-t-t-t- .,.J.T.y.^. .^..`./ #/./u:/\B/N/`S/uX/um/z// ///O/e0e$010H0 g0r0 0^0 0^0\0 11I1,1B1I1i1 |111111 11`2e/272I<2Q2j2q22 22"CHLsS"s 3 4 6 9  <( ?0 A8 C@ EH GP IX L` Oh Rp Ux X Z \ _ b d g j m o r u x { ~        ( 0 8 @ H P X ` h p x                       ( 0 8 @ H P X ` h p x       # & EFGI KFLI! + 0 5Q! + 0 5Q @* / 4Q*+ @ Q @  Q   P$Q ]GI` y^GHLM ;$8L`t   08TpP  w ; @ 0 9  @ 0@`t " 4AICD-2.0.0/ModifyPov.pl0000775000175000017500000000034613501717110013464 0ustar zehaozehao#!/usr/bin/perl ############# # # # ModifyPov # # # ############# $state = 1 ; while () { if (/^#declare Atom/) { $state = 2 ; } if (($state == 2) && !(/^#include/)) { print ; } } AICD-2.0.0/Makefile0000775000175000017500000000333511215743000012651 0ustar zehaozehao# SHELLVAR: the shell the AICD scripts use to run. Either of ksh/bash or compatible. # the shell must be in one of the directories of the PATH Variable # SIMPLETARGETS: these targets have exactly one sourcefile leading to an object- # file and an executable with the corresponding name. # ------------- executable targets -------------- SIMPLETARGETS=\ AICD-smooth_isosurface\ AICD-isosurface\ AICD-extract AICD-cube\ AICD-remap\ AICD-opt_remap\ AICD-rotate_mol\ AICD-isocut\ povchem/povchem SCRIPTS=\ AICD\ AICD-extract.pl\ ModifyPov.pl\ AICD-convert.pl # ---------------- Build targets ------------------------------------ release: CFLAGS=-O2 -ffast-math -march=native release: LDFLAGS=-Wl,-s release: all debug: CFLAGS = -g -ffast-math debug: LDFLAGS = debug: all # ---------------- Build targets ------------------------------------ all: preparescripts programs programs: $(SIMPLETARGETS) .PHONY: preparescripts preparescripts: sh modify_shellpath_in_scripts.sh $(SCRIPTS) wd=`pwd` ; \ sed -i -e "2s+^AICD_BaseDir=.*+AICD_BaseDir=$$wd+" AICD .PHONY: distclean distclean: for j in $(SIMPLETARGETS); do rm -f $$j $$j.o $$j.exe; done rm -f profile .PHONY: dist dist: distclean VERSION thisdir=`pwd` ; \ version=`cat VERSION` ; \ distname=AICD-$$version ; \ echo "Generating tarball for $$distname" ; \ cd .. ; \ ln -s $$thisdir $$distname ; \ tar hcvjf $$distname.tar.bz2 $$distname ; \ rm -f $$distname ;\ cd $$thisdir .PHONY: clean clean: for j in $(SIMPLETARGETS); do rm -f $$j.o $$j; done sed -i -e "2s+^AICD_BaseDir=.*+AICD_BaseDir=+" AICD ${SIMPLETARGETS}: % : %.o $(CXX) $< $(LDFLAGS) -o $@ %.o: %.cpp $(CXX) $(CFLAGS) -o $@ -c $< %.o: %.c $(CC) $(CFLAGS) -o $@ -c $< AICD-2.0.0/AICD-isosurface.o0000775000175000017500000030504012536657612014254 0ustar zehaozehaoELF>(@@qn&(*,.02468;=?ACEGIKMOQSUWY]_abdf/DL$DD$s/OvO/WsW/_ v_ /gsg/ovo/wsw/vD/O sDO D/G$vDG$W/t"\\^_]DWfff.W O/t!\\^_]@Wfff.t[t6u(WG\\^W_]f(W G$\\^D(WG\\^묐@_]tKt&uWO\YX(W 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H$HpH$H$H HH$H$HH$H$H HH$H$HH$H$+ H$H|$xƄ$HH$IGL$1HDŽ$ HDŽ$HDŽ$Ƅ$HH$HDŽ$HDŽ$HDŽ$HDŽ$ HxH$HDŽ$HDŽ$ HDŽ$HDŽ$HHHDŽ$HDŽ$HDŽ$HDŽ$HDŽ$H$H$H$% HDŽ$DŽ$HXHVH$H$11DŽ$HH$H|$xHH$HH9H$HH9H$HH9H$HH9"H$HH94H$HH9\H$HH9nH$HH9H$ H$HD$H$* H$pHp(H$p DŽ$HT$hH$`HR0HT$Ht$H$) H$@Ht$H$( HH$PHH$PH$@HH9sHH@HH{8> CCHt$HHHt$HHHH@HHB}8 ECHHH$HƄ$H$HDŽ$1HDŽ$Ƅ$HDŽ$H$HHDŽ$H$HHDŽ$HDŽ$HBHHDŽ$HH$HxH$HDŽ$HDŽ$HH$H$HH$Ht$ HH H$H$1HxH$H$H$H$H$PHHLƄ$HDŽ$1HDŽ$Ƅ$H$HHDŽ$H$HBHHDŽ$HDŽ$HDŽ$IH$HxI|$HDŽ$HDŽ$H$It$I|$0HH H$L1HxH$ D$dH$ YD$dD$dD$`H$ YD$`D$`D$\H$ YD$\D$\H$ ZD$PYD$PD$PH$ ZD$HYD$HD$HH$ ZD$@YD$@D$@H$ ZD$8YD$8D$8H$ ZD$0YD$0D$0H$ ZD$(YD$(D$(D$$H$ YD$$D$$D$ H$ YD$ D$ D$LYD$D$HHH@HHl }8ECHHHHHH@HH( }8ECHHHD$HZHD$ HZHD$$HZHD$(HHD$0HHD$8HHHHD$@HHD$HHHD$PHHD$\HZHD$`HZHD$dHZHHHHLHHH@HHW }8ECHHHHHH@HH }8GECHHHH\$1@H3LLHƄ$ HA9ѾLHHH@HH}8ECHHHHHH@HHE}8.ECHHHHHH@HH}8ECHHH$H$ H$H$H$ LHI|$HDŽ$HDŽ$HDŽ$I|$pI|$@HDŽ$HHH$H$H@IHDŽ$H$H$HDŽ$HDŽ$HDŽ$HH$HxH$HDŽ$HHHHH$H$H@HDŽ$HHDŽ$H$PHH9 H$`HH9 H$pHH9 H$HDŽ$HDŽ$ HDŽ$HH9 H$HDŽ$HHIGHH|$xL$HDŽ$HHDŽ$ H$ H$HDŽ$0HDŽ$HDŽ$@HH9H$0HDŽ$@HHIGHH|$pL$0HDŽ$8H0HDŽ$D$HD$hD$A9H8 1[]A\A]A^A_DH$p2DŽ$fDHH HP0DHHE HP0@HHE HP0#@HHE HP0@HHE HP0Q@HHE HP0@HHE HP08@HHE HP0:@HHE HP0H$puQDŽ$H$LHx_H$H$HxH$puDŽ$nH$puDŽ$HH$pHVHHHH@HGH$ HtvGSH$ AIH$H$ H$0L̋GPWxIH$p믋GPWIH$`IHH$PIHt'GsH$ aGPWIH$PIH$HIHH$H$HHHDŽ$HH$IHIH$nIH$II$IHH$H$HHII|$IILHII|$pII|$hIH$IHxH$HIH$HH$H$H${HIIHIH$IH$IH$H`IH$HHT$L$HHHDŽ$HH$IHXH$IH맸HtzGH$$ HtYG H$# Ht8GH$" GPW냋GPW뤋GPWŸHtNGH$! Ht-GH$ GPW믋GPWиHtNGH$ xHt-GxH$ fGPW믋GPWиHt*GH$& IGPWII]IŐGI2HI"IIH$0H`H$ IH$0HHT$L$0HHHDŽ$8H0H$0IHXH$0IHI@IqHt'GH$ GPWIHtzG]H$ KHtYGKH$ 9Ht8G9H$ 'GPW냋GPW뤋GPWAICD-isosurface - Erzeugung eines input-files fuer POV-Ray zur Visualisierung der StromdichteDieses Programm generiert aus dem Output von AICD-remap eininclude-file, das die Informationen fuer eine Isooberflaecheund fuer die sich auf dieser Oberflaeche befindenden Stromdichte-Die Isooberflaeche wird durch ein Limit und die Art der skalarenGroesse, die dargestellt werden soll, bestimmt. Es kann die Iso-tropie der Stromdichte, die Anisotropie der Stromdichte und derBetrag der Stromdichtevektoren bei einem gegebenen Magnetfeldals skalare Groesse verwendet werden.Aufruf: AICD-isosurface limit Magnetfeld Isooberflche input-file(s)Limit: Grenzwert der IsooberflaecheMagnetfeld: Hierfuer muessen drei Werte angegeben werden. Diese werden als X-, Y- und Z-Komponente des MagnetfeldvektorsIsooberflche: Drei verschiedene Schluesselwoerter bestimmen, welche skalare Groesse fuer die Isooberflaeche verwendet wird: ICD : Betrag der Stromdichtevektoren Iso : Isotropie der Stromdichte Aniso : Anisotropie der Stromdichte(Spalten == 1) && (Zeilen == 3)(Spalten == 1) && (Faktor.Spalten == 1) && (Zeilen == Faktor.Zeilen)(Spalten == Summand.Spalten) && (Zeilen == Summand.Zeilen)(ZeilenIndex >= 0) && (ZeilenIndex < Zeilen)(Spalten == 3) && (Zeilen == 3)AnzahlGitterpunkte == Max.x()*Max.y()*Max.z() in die Isooberflche hinein (Dreiecke werden generiert. Bitte warten.Povray-input wird geschrieben. Bitte warten.{ cylinder { < 0,0.1,0 >,< 0.44096,0.1,0 >,0.0304 pigment { Green }} cone { < 0.44096,0.1,0 >,0.0608,< 0.52918,0.1,0 >,0 pigment { Red }} { ttf "timrom.ttf" "entspricht ist keine zulssige Angabe fr den ParameterIsooberflche. Es wird Isooberflche = Aniso angenommen.vektoren enthaelt.Output: input-file.inc verwendet.matrix.h <= Isotropie <= <= Anisotropie <= <= X <= <= Y <= <= Z <= = * Grenzen: Spalten == Faktor.ZeilenAICD-isosurface.cpp triangle { }Entartetes Dreieck: Hier stimmt was nicht: L: Differenz: P.A: P.B: Schaftlnge: Pfeilspitzenlaenge: > cylinder { ,,0.0104 pigment { Green }} cone { ,0.0208,,0 pigment { Red }} // Lnge: Entarteter Zylinder: Entarteter Kegel: Spalten == ZeilenPunkte auf der IsooberflcheZ = AnzahlRichtungen > 0Es wurden Pfeile generiert.Davon zeigen %).Mittelwert der Pfeillnge: Pfeilstatistik:#declare Legende=union text" 1, 0 pigment { color Black } scale 0.33 translate < 0.7,0,0 > }}#declare Isooberflaeche =mesh#declare Pfeile =Bildgrenzen:ICDIsoAnisoAntiSymmAnisoFullAniso.inc. Input-file: #declare Magnetfeldvektor={ cylinder { < >,< >,0.15 } cone { < >,0.3,< >,0.0 }#declare Aufrufzeile=text{ ttf "timrom.ttf" " pigment { color Black }HHH9GuHG@HùHHH9GuHG@HùHHH9Gu HGHùHu`~uZG ;F uRHOHVW~>fWH41 Y HH9ZXufZHù HHH9Gu HGHùHHH9Gu HG@HùHHH9Gu HG@HùH\$Hl$HLd$HDg DgHMcILJ HHCHSt&LHH$Hl$Ld$HHfDH$Hl$Ld$HFHGF HvG H\$Hl$HHHHHHHl$H\$HHHH 6D#_ [r \{'y6H.g.r.......+.-,,, + - - - -++).))+,,-,..*.(R(.*.':&'. .!&!&!&!&!&"%&o  ++! %&%&%%%& &+&+&(' ++- 0:49484858575858585969696899; 7766775555666000111 1 2 2 , + , , , , ,|---D.....6// / / /!.!/"8"-$7%&,&4-'/),)/).),*,----/,/HHHtSHH[AUIATIUSHHH\$ HLHHT$HL$H9s% HfDWHH9rHD$H9D$(umHD$0HL$8H9s"fXHHH9rHHLHHHL[]A\A]HHHATIUHSH HID$H9D$uVHD$HL$IT$H9s#f.XHHH9rHHHH H[]A\ùHHHUHSH8H\$$HHD$ HT$( $H9^sDYHH9rHHHH8H[]HHHH\$Hl$HH9HHt&HHtEHuH߉CE C HHl$H\$HHHHtSHH[SHHH H9Gu{HD$HD$HD$HD$HD$ L$T$YL$YT$YD$ H [XXQùAVIAUE1ATUSF H~rC~QD;k }iE11@ID9k ~TALHHHCB ZHC9LAD9k []A\A]LA^ùEAWAVAUATUHSHH8F;B H|$DV H|$sHD$x Hp@E1E1D$,T$,DEE1E1EMcIL|$ fED6~D;] K LeC <Dt$ DSLKD$ 1Ld$ D9] ~zA H;C }kAA9HcI Y 9XHD$HAHD9h^HD$AD9X !HD$H8[]A\A]A^A_E"HHH9GW HGw(HcH I\YHcXXHj\\BXAYXPYYYYXXXXZZYXYHQfZùfEEHHH9GW HGPtnOHcH4\FYtRHHcH\B\ YYX XZYHfTQfZùfEEHHH9GW HGw(؃HcH Q\Y!HcY`HJ\\Y@YYXbYaXYXXX ZYHfTQfZùfEESHHHGHHHxHuH{8HH[úHtWHt$ȋPJHSHHHGHHHxHuH{8HHH[úHtWHt$PJHT Matrix::z() const [with T = float]T Matrix::y() const [with T = float]T Matrix::x() const [with T = float]void KartNetz::SchreibePov(std::ostream&, float, Matrix, IsooberflaechenArt)T Matrix::Anisotropie() const [with T = float]T* Matrix::operator[](int) const [with T = float]T Matrix::AntisymmetricAnisotropy() const [with T = float]T Matrix::FullAnisotropy() const [with T = float]T Matrix::Isotropie() const [with T = float]T* Matrix::operator[](int) const [with T = int]Matrix Matrix::operator*(const Matrix&) const [with T = float]T Matrix::Laenge() const [with T = float]T Matrix::SkalarProdukt(const Matrix&) const [with T = float]Matrix& Matrix::operator+=(const Matrix&) [with T = float]T Matrix::x() const [with T = int]T Matrix::y() const [with T = int]T Matrix::z() const [with T = int]KartNetz::KartNetz(std::istream&)6MatrixIfE6MatrixIiE?@v~)x?~*>B y? 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(AICD-remap - Transformation der Stromdichtetensoren auf ein kartesisches KoordinatennetzDieses Programm transformiert die Daten, die AICD-extract alsOutput produziert, auf ein kartesisches Koordinatennetz.Das Koordinatennetz wird durch die gewuenschte Anzahl der enthaltenenGitterpunkte und die Grenzen der Koordinaten bestimmt. Darauswird die Anzahl der Gitterpunkte in jeder Raumrichtung bestmoeglichDa eventuell nicht alle Tensoren auf dem Gitternetz interpoliert werdenkoennen, wird der Anteil der ermittelten Tensoren ausgegeben. Ist dieserAnteil 0, so beendet sich das Programm mit einem exit-code von 0, andern-Das output-file hat ein binaeres Format. Informationen ueber das Gitter-netz koennen allerdings mit Hilfe des KommandosAufruf: AICD-remap Anzahl Suchbereich Grenzen output-file input-fileAnzahl: gewuenschte Anzahl der Gitterpunkte (z.B. 40000)Suchbereich: natuerliche Zahl, die angibt, bis zu welchem Abstand (in Gitterpunkten gezaehlt) Tensoren zur Interpolation heran- gezogen werden sollen. Im allgemeinen ist ein Wert von 1 oder 2 eine gute Wahl.Grenzen: '-' bedeutet Originalgrenzen '1 2 3 4 5 6' bedeutet: 1 <= X <= 2 und 3 <= Y <= 4 und 5 <= Z <= 6 Achtung: die einzelnen Werte muessen mit Leerzeichen getrennt und in Haekchen (') eingeschlossen werden, da die Grenzen immer als _ein_ Kommandozeilenargument gelesen werden.output-file: Dateiname des output-files von AICD-remapinput-file: Dateiname des output-files von AICD-extract (endet im allgemeinenExitcodes: 0 = alle Punkte konnten interpoliert werden 1 = falsche Anzahl von Parametern 2 = es konnten nicht alle Punkte interpoliert werdenAnzahl der Stromdichtetensoren: Grenzen des kartesischen Netzes: b@ V@@V@u`0b@6MatrixIfEMatrix& Matrix::operator+=(const Matrix&) [with T = float]T* Matrix::operator[](int) const [with T = float]T Matrix::x() const [with T = float]T Matrix::x() const [with T = int]T Matrix::y() const [with T = int]T Matrix::z() const [with T = int]T* Matrix::operator[](int) const [with T = int]@d@`V@V@u`Pd@6MatrixIiE?½|B A?UUUUUU?;T)ػxHh(hؽ 8xP(xؿ(@(xHHx8x8(xHh@Xx8PzPRx@ $X <PUTl404Xmz &D]8DZ A 49D[ A $TIQN@W|9D[ A $0N f D e P ${MI G K R@HAL$8AUD(\0AL|8ArL BLB B(A0A8Js 8A0A(B BBBA LBBE E(A0A8GPm 8D0A(B BBBA <@MN0k G \pAAzPLRx@ T$m@BBB B(A0A8G 8C0A(B BBBA <|}4m@BBA C(G`; (A ABBA $4xcAG l AA ,Gm@IMV`G A Tlm@BJF F(E0D8Di 8D0A(B BBBA Dl8M{m@BFE I(A0H@ 0A(A BBBA $,kAG t AA $T[0 E ,|AAD  DAL 4pqBAD DP  DABI <&BGA I(G0 (D ABBD Tym@BBB B(A0A8G  8A0A(B BBBA Lm@BBB B(A0D8GW 8D0A(B BBBH zRx $4Q_@FRvx~!/ \)<"-u 2%-        ` +7  U #@ @ XX@o`@( @@ q`Xp@ @P o`@oo@0p`@@@&@6@F@V@f@v@@@@@@@@@@@&@6@F@V@f@v@@@@@@@@@@@&@6@F@V@f@v@@@@@@@@@@@&@6@F@V@f@v@GCC: (GNU) 4.4.4 20100726 (Red Hat 4.4.4-13)GCC: (GNU) 4.4.5 20110214 (Red Hat 4.4.5-6).shstrtab.interp.note.ABI-tag.note.gnu.build-id.gnu.hash.dynsym.dynstr.gnu.version.gnu.version_r.rela.dyn.rela.plt.init.text.fini.rodata.eh_frame_hdr.eh_frame.gcc_except_table.ctors.dtors.jcr.dynamic.got.got.plt.data.bss.comment @@ !<@<$4o`@`> @ F( @( No@[o`@`j @ Ptp@pX ~@y@@8XX@XXX@X d@dTe@e$m@mp`pp`p(p`(p0p`0pq`qq`qs`ss`s 0sY5tAICD-2.0.0/AICD-remap.cpp0000775000175000017500000005431611215743000013524 0ustar zehaozehao#include "Tools.h" #include "matrix.h" #include #include #include "minmax.h" #include #include #include #include #include using namespace std ; float abs (float Wert) { if (Wert < 0) return (-Wert) ; else return (Wert) ; } /******************/ /* */ /* Klasse Minimax */ /* */ /******************/ const float Gross = float (1e37) ; class Minimax { private: float MinIso,MaxIso,MinAniso,MaxAniso ; float MinX,MaxX,MinY,MaxY,MinZ,MaxZ ; public: Minimax () : MinIso (Gross), MaxIso (-Gross), MinAniso (Gross), MaxAniso (-Gross), MinX (Gross), MaxX (-Gross), MinY (Gross), MaxY (-Gross), MinZ (Gross), MaxZ (-Gross) { } float NormOrt (int Ebene,float Wert) ; float NormOrtUnbegrenzt (int Ebene, float Wert) ; float RealOrt (int Ebene,float Wert) ; float NormIso (float Wert) ; float NormAniso (float Wert) ; float DiffX () { return (MaxX-MinX) ; } ; float DiffY () { return (MaxY-MinY) ; } ; float DiffZ () { return (MaxZ-MinZ) ; } ; void SetOrtsGrenzen (float aMinX,float aMaxX,float aMinY,float aMaxY,float aMinZ,float aMaxZ) ; void SchraenkeEin (float Delta) ; void CheckGrenzen (const Minimax& MM) { CheckGrenzen (MM.MinIso,MM.MaxIso,MM.MinAniso,MM.MaxAniso,MM.MinX,MM.MaxX,MM.MinY,MM.MaxY,MM.MinZ,MM.MaxZ) ; } void CheckGrenzen (float aMinIso,float aMaxIso,float aMinAniso,float aMaxAniso,float aMinX,float aMaxX,float aMinY,float aMaxY,float aMinZ,float aMaxZ) ; friend ostream& operator << (ostream& OutStream, const Minimax& MM) ; friend istream& operator >> (istream& InStream, Minimax& MM) ; } ; void Minimax::SchraenkeEin (float Delta) { MinX += Delta ; MaxX -= Delta ; MinY += Delta ; MaxY -= Delta ; MinZ += Delta ; MaxZ -= Delta ; } void Minimax::SetOrtsGrenzen (float aMinX,float aMaxX,float aMinY,float aMaxY,float aMinZ,float aMaxZ) { MinX = aMinX ; MaxX = aMaxX ; MinY = aMinY ; MaxY = aMaxY ; MinZ = aMinZ ; MaxZ = aMaxZ ; } void Minimax::CheckGrenzen (float aMinIso,float aMaxIso,float aMinAniso,float aMaxAniso,float aMinX,float aMaxX,float aMinY,float aMaxY,float aMinZ,float aMaxZ) { if (MinIso > aMinIso) MinIso = aMinIso ; if (MaxIso < aMaxIso) MaxIso = aMaxIso ; if (MinAniso > aMinAniso) MinAniso = aMinAniso ; if (MaxAniso < aMaxAniso) MaxAniso = aMaxAniso ; if (MinX > aMinX) MinX = aMinX ; if (MaxX < aMaxX) MaxX = aMaxX ; if (MinY > aMinY) MinY = aMinY ; if (MaxY < aMaxY) MaxY = aMaxY ; if (MinZ > aMinZ) MinZ = aMinZ ; if (MaxZ < aMaxZ) MaxZ = aMaxZ ; } float Minimax::NormIso (float Wert) { if (MaxIso == MinIso) return (0) ; else { float Ergebnis = (Wert-MinIso)/(MaxIso-MinIso) ; if (Ergebnis < 0) Ergebnis = 0 ; if (Ergebnis > 1) Ergebnis = 1 ; return (Ergebnis) ; } } float Minimax::NormAniso (float Wert) { if (MaxAniso == MinAniso) return (0) ; else { float Ergebnis = ((Wert)-(MinAniso))/(MaxAniso-MinAniso) ; if (Ergebnis < 0) Ergebnis = 0 ; if (Ergebnis > 1) Ergebnis = 1 ; return (Ergebnis) ; //return ((Wert-MinAniso)/(MaxAniso-MinAniso)) ; } } float Minimax::NormOrtUnbegrenzt (int Ebene,float Wert) { float Ergebnis ; switch (Ebene) { case 0: { Ergebnis = (Wert-MinX)/(MaxX-MinX) ; break ; } ; case 1: { Ergebnis = (Wert-MinY)/(MaxY-MinY) ; break ; } ; case 2: { Ergebnis = (Wert-MinZ)/(MaxZ-MinZ) ; break ; } ; } return (Ergebnis) ; } float Minimax::NormOrt (int Ebene,float Wert) { float Ergebnis = NormOrtUnbegrenzt (Ebene,Wert) ; if (Ergebnis < 0) Ergebnis = 0 ; if (Ergebnis > 1) Ergebnis = 1 ; return (Ergebnis) ; } float Minimax::RealOrt (int Ebene,float Wert) { float Ergebnis ; if (Wert < 0) Wert = 0 ; if (Wert > 1) Wert = 1 ; switch (Ebene) { case 0: { Ergebnis = Wert*(MaxX-MinX)+MinX ; break ; } ; case 1: { Ergebnis = Wert*(MaxY-MinY)+MinY ; break ; } ; case 2: { Ergebnis = Wert*(MaxZ-MinZ)+MinZ ; break ; } ; } return (Ergebnis) ; } ostream& operator << (ostream& OutStream, const Minimax& MM) { OutStream << MM.MinIso << " <= Isotropie <= " << MM.MaxIso << endl << MM.MinAniso << " <= Anisotropie <= " << MM.MaxAniso << endl << MM.MinX << " <= X <= " << MM.MaxX << endl << MM.MinY << " <= Y <= " << MM.MaxY << endl << MM.MinZ << " <= Z <= " << MM.MaxZ << endl ; return (OutStream) ; } istream& operator >> (istream& InStream, Minimax& MM) { string Dummy ; InStream >> MM.MinIso >> Dummy >> Dummy >> Dummy >> MM.MaxIso >> MM.MinAniso >> Dummy >> Dummy >> Dummy >> MM.MaxAniso >> MM.MinX >> Dummy >> Dummy >> Dummy >> MM.MaxX >> MM.MinY >> Dummy >> Dummy >> Dummy >> MM.MaxY >> MM.MinZ >> Dummy >> Dummy >> Dummy >> MM.MaxZ ; return (InStream) ; } /*******************/ /* */ /* Klasse KartNetz */ /* */ /*******************/ class KartNetz { private: Minimax Grenzen ; float* Daten ; float* Abstaende ; int* Indices ; int AnzahlGitterpunkte ; Matrix Max ; int Suchbereich ; public: KartNetz () : AnzahlGitterpunkte (0), Daten (0), Abstaende (0), Indices (0), Max (Null,1,3), Suchbereich (1) {} ; KartNetz (int Punktzahl, Minimax aGrenzen, int aSuchbereich) ; ~KartNetz () ; void ParameterAusgabe (ostream& OutStream) const ; friend ostream& operator << (ostream& OutStream, const KartNetz& KN) ; float* At (int x,int y,int z) const ; int NextInt (int Koordinate, float Wert) ; int PrevInt (int Koordinate, float Wert) ; inline float RealWert (int Koordinate, int Wert) ; void Summieren (Matrix Ort, Matrix Wert, int Index) ; bool Division (void* GaussNetz) ; } ; int KartNetz::PrevInt (int Koordinate, float Wert) { float TempD = Grenzen.NormOrt (Koordinate,Wert) ; if (TempD == 0) return (-1) ; else return (int ((*Max[Koordinate]-1) * TempD)) ; //return (int ((*Max[Koordinate]-1) * Grenzen.NormOrt (Koordinate,Wert))) ; } inline float KartNetz::RealWert (int Koordinate, int Wert) { return (Grenzen.RealOrt (Koordinate,float (Wert) / (*Max[Koordinate]-1))) ; } inline int KartNetz::NextInt (int Koordinate, float Wert) { return (PrevInt (Koordinate,Wert)+1) ; /*int TempInt = PrevInt (Koordinate,Wert)+1 ; if (TempInt >= *Max[Koordinate]) TempInt = *Max[Koordinate] ; return (TempInt) ; */ } KartNetz::KartNetz (int Punktzahl, Minimax aGrenzen, int aSuchbereich) : AnzahlGitterpunkte (Punktzahl), Max (Null,1,3), Grenzen (aGrenzen), Suchbereich (aSuchbereich) { float PunkteProEinheit = float (AnzahlGitterpunkte) / (Grenzen.DiffX()*Grenzen.DiffY()*Grenzen.DiffZ()) ; PunkteProEinheit = exp (1.0/3.0*log (PunkteProEinheit)) ; *Max [0] = int (Grenzen.DiffX()*PunkteProEinheit +0.5) ; *Max [1] = int (Grenzen.DiffY()*PunkteProEinheit +0.5) ; *Max [2] = int (Grenzen.DiffZ()*PunkteProEinheit +0.5) ; AnzahlGitterpunkte = Max.x()*Max.y()*Max.z() ; Daten = new float [AnzahlGitterpunkte*9] ; float* EndDaten = Daten + AnzahlGitterpunkte*9 ; for (float* TempDaten = Daten; TempDaten < EndDaten; TempDaten++) *TempDaten = 0.0 ; Abstaende = new float [AnzahlGitterpunkte*4] ; EndDaten = Abstaende + 4*AnzahlGitterpunkte ; for (float* TempDaten = Abstaende; TempDaten < EndDaten; TempDaten++) *TempDaten = Gross ; Indices = new int [AnzahlGitterpunkte*4] ; } KartNetz::~KartNetz () { delete [] Daten ; delete [] Indices ; delete [] Abstaende ; } float* KartNetz::At (int x,int y,int z) const { return (&Daten[((z*Max.y()+y)*Max.x()+x)*9]) ; } void KartNetz::ParameterAusgabe (ostream& OutStream) const { OutStream << AnzahlGitterpunkte << " = " << *Max[0] << " * " << *Max[1] << " * " << *Max[2] ; } void KartNetz::Summieren (Matrix Ort, Matrix Wert, int Index) { // umrechnen der Ortskoordinaten in Normkoordinaten float XU = Grenzen.NormOrtUnbegrenzt (0,Ort.x()) ; float YU = Grenzen.NormOrtUnbegrenzt (1,Ort.y()) ; float ZU = Grenzen.NormOrtUnbegrenzt (2,Ort.z()) ; // testen, ob der Punkt innerhalb des KartNetzes liegt if ((XU >= 0) && (XU < 1) && (YU >= 0) && (YU < 1) && (ZU >= 0) && (ZU < 1)) { // Indices berechnen int iX = int (Max.x()*XU) ; int iY = int (Max.y()*YU) ; int iZ = int (Max.z()*ZU) ; for (int zz = max(iZ-Suchbereich,0); zz < min(iZ+1+Suchbereich,Max.z()); zz++) { for (int yy = max(iY-Suchbereich,0); yy < min(iY+1+Suchbereich,Max.y()); yy++) { for (int xx = max(iX-Suchbereich,0); xx < min(iX+1+Suchbereich,Max.x()); xx++) { // Position im Abstandsarray ermitteln float* AnfAbstaende = Abstaende + ((zz*Max.y()+yy)*Max.x()+xx)*4 ; // Abstandsquadrat berechnen float Abstand = (sqr((float (xx)+0.5) / float (Max.x())-XU) +sqr((float (yy)+0.5) / float (Max.y())-YU) +sqr((float (zz)+0.5) / float (Max.z())-ZU)) ; // schauen, ob schlechteres Abstandquadrat gespeichert ist, falls ja, dann ersetzen for (int Zlr = 0; Zlr < 4; ++Zlr) { if (Abstand < AnfAbstaende[Zlr]) { int* AnfIndices = Indices + ((zz*Max.y()+yy)*Max.x()+xx)*4 ; for (int Zlr2 = 3; Zlr2 > Zlr; --Zlr2) { AnfIndices[Zlr2] = AnfIndices[Zlr2-1] ; AnfAbstaende[Zlr2] = AnfAbstaende[Zlr2-1] ; } AnfAbstaende[Zlr] = Abstand ; AnfIndices[Zlr] = Index ; break ; } } } } } } } ostream& operator << (ostream& OutStream, const KartNetz& KN) { OutStream << "Gitternetzkoordinaten: " ; KN.ParameterAusgabe (OutStream) ; OutStream << endl << "Grenzen:" << endl << KN.Grenzen ; OutStream.write ((char *)KN.Daten,sizeof (float)*9*KN.AnzahlGitterpunkte) ; return (OutStream) ; } /******************/ /* */ /* Klasse G94Netz */ /* */ /******************/ class G94Netz { private: float* Daten ; int AnzahlGitterpunkte ; Matrix Mittelpunkt ; float Radius ; public: G94Netz () : AnzahlGitterpunkte (0), Daten (0), Mittelpunkt (Null,1,3), Radius (0) {} ; G94Netz (istream& InStream) ; ~G94Netz () ; /* Matrix Interpoliere (const Matrix& Interpolationsort) ;*/ bool Transformiere (KartNetz& KN) ; Matrix GetMittelpunkt () { return (Mittelpunkt) ; } ; float GetRadius () { return (Radius) ; } ; float W (int Index, int Index2) { return (Daten[Index*12+3+Index2]) ; } ; float X (int Index) { return (Daten[Index*12]) ; } ; float Y (int Index) { return (Daten[Index*12+1]) ; } ; float Z (int Index) { return (Daten[Index*12+2]) ; } ; Matrix GetWert (int Index) { return (Matrix (&Daten[Index*12+3],3,3)) ; } ; float Abstand (int Index, Matrix Ort) { Matrix TempOrt (&Daten[Index*12],1,3) ; return ((TempOrt-Ort).Laenge ()) ; } } ; G94Netz::G94Netz (istream& InStream) : Daten (0), Mittelpunkt (Null,1,3) { string Dummy ; InStream >> Dummy >> Dummy >> Dummy >> AnzahlGitterpunkte ; for (int index = 0; index < 27; ++index) InStream >> Dummy ; InStream >> Mittelpunkt >> Dummy >> Radius ; InStream.ignore (1) ; Daten = new float [AnzahlGitterpunkte*12] ; InStream.read ((char *)Daten,(signed long int) (AnzahlGitterpunkte*12*sizeof(float))) ; /* cout << "fail(): " << InStream.fail () << endl ; cout << "gcount(): " << InStream.gcount () << endl ; cout << "eof(): " << InStream.eof() << endl ; cout << "InStream: " << InStream << endl ; */ /* for (int z = 0; z < 20; ++z) // z < AnzahlGitterpunkte { cout << X(z) << ' ' << Y(z) << ' ' << Z(z) << ' ' << W(z,0) << ' ' << W(z,1) << ' ' << W(z,2) << ' ' << W(z,3)<< ' ' << W(z,4) << ' ' << W(z,5) << ' ' << W(z,6)<< ' ' << W(z,7) << ' ' << W(z,8) << ' ' << endl ; } */ } G94Netz::~G94Netz () { delete [] Daten ; } /* Matrix G94Netz::Interpoliere (const Matrix& Interpolationsort) { // zuerst: binre Suche nach der nchstgelegenen z-Position int MinIndex = 0 ; int MaxIndex = AnzahlGitterpunkte-1 ; int Index = AnzahlGitterpunkte/2 -1 ; while (Index != MinIndex) { if (Interpolationsort.z() < Z(Index)) { MaxIndex = Index ; Index = (MinIndex + Index) /2 ; } else if (Interpolationsort.z() > Z(Index)) { MinIndex = Index ; Index = (MaxIndex + Index) /2 ; } else break ; } // Index zeigt nun auf die beste Annherung fr die Z-Koordinate // nun die vier nchsten Punkte suchen int Indices [4] ; float Abstaende [4] = {float (1e38),float (1e38),float (1e38),float (1e38)} ; // Index merken MinIndex = Index ; while ((Index < AnzahlGitterpunkte) && (abs(Z(Index)-Interpolationsort.z()) < Abstaende[3])) { float AktuellerAbstand = Abstand (Index,Interpolationsort) ; for (int Zlr = 0; Zlr < 4; ++Zlr) { if (AktuellerAbstand < Abstaende[Zlr]) { for (int Zlr2 = 3; Zlr2 > Zlr; --Zlr2) { Indices[Zlr2] = Indices[Zlr2-1] ; Abstaende[Zlr2] = Abstaende[Zlr2-1] ; } Abstaende[Zlr] = AktuellerAbstand ; Indices[Zlr] = Index ; break ; } } ++Index ; } // nun in die andere Richtung suchen Index = MinIndex-1 ; while ((Index > 0) && (abs(Z(Index)-Interpolationsort.z()) < Abstaende[3])) { float AktuellerAbstand = Abstand (Index,Interpolationsort) ; for (int Zlr = 0; Zlr < 4; ++Zlr) { if (AktuellerAbstand < Abstaende[Zlr]) { for (int Zlr2 = 3; Zlr2 > Zlr; --Zlr2) { Indices[Zlr2] = Indices[Zlr2-1] ; Abstaende[Zlr2] = Abstaende[Zlr2-1] ; } Abstaende[Zlr] = AktuellerAbstand ; Indices[Zlr] = Index ; break ; } } --Index ; } // die Werte interpolieren // einige Variablen initialisieren float x1 = X(Indices[0]) ; float y1 = Y(Indices[0]) ; float z1 = Z(Indices[0]) ; float x0 = Interpolationsort.x() - x1 ; float y0 = Interpolationsort.y() - y1 ; float z0 = Interpolationsort.z() - z1 ; float x2 = X(Indices[1]) - x1 ; float y2 = Y(Indices[1]) - y1 ; float z2 = Z(Indices[1]) - z1 ; float x3 = X(Indices[2]) - x1 ; float y3 = Y(Indices[2]) - y1 ; float z3 = Z(Indices[2]) - z1 ; float x4 = X(Indices[3]) - x1 ; float y4 = Y(Indices[3]) - y1 ; float z4 = Z(Indices[3]) - z1 ; float Nenner = x2*y3*z4 + x3*y4*z2 + x4*y2*z3 - x4*y3*z2 - x3*y2*z4 - x2*y4*z3 ; float Ergebnis [9] ; if (Nenner == 0) { // als Ergebnis die Werte vom nchsten Punkt nehmen for (int Zlr = 0; Zlr < 9; Zlr++) Ergebnis [Zlr] = W(Indices[0],Zlr) ; } else { float Faktor1 = x0*y2 - y0*x2 ; float Faktor2 = x2*z0 - x0*z2 ; float Faktor3 = y0*z2 - y2*z0 ; float Faktor4 = x0*(y3*z4 - y4*z3) - y0*(x3*z4 - x4*z3) + z0*(x3*y4 - x4*y3) ; // jetzt alle 9 Elemente des Tensors durchlaufen for (int Zlr = 0; Zlr < 9; Zlr++) { float w1 = W(Indices[0],Zlr) ; float w2 = W(Indices[1],Zlr) - w1 ; float w3 = W(Indices[2],Zlr) - w1 ; float w4 = W(Indices[3],Zlr) - w1 ; Ergebnis[Zlr] = w1 + (Faktor1*(z3*w4 - z4*w3) + Faktor2*(y3*w4 - y4*w3) + Faktor3*(x3*w4 - x4*w3) + Faktor4*w2)/Nenner ; } } // Ergebnismatrix generieren Matrix TempMat (Ergebnis,3,3) ; return (TempMat) ; } */ bool G94Netz::Transformiere (KartNetz& KN) { float* EndDaten = Daten + AnzahlGitterpunkte*12 ; int Index = 0 ; int ProzentZlr = AnzahlGitterpunkte/100 ; int ProzentZahl = 0 ; for (float* TempDaten = Daten; TempDaten < EndDaten; TempDaten += 12) { Matrix Ort (TempDaten,1,3) ; Matrix Wert (TempDaten+3,3,3) ; KN.Summieren (Ort,Wert,Index++) ; if (--ProzentZlr == 0) { cout << char (13) << ++ProzentZahl << " %" ; cout.flush () ; ProzentZlr = AnzahlGitterpunkte/100 ; } } cout << endl ; return (KN.Division (this)) ; } /*********************/ /* */ /* noch mal KartNetz */ /* */ /*********************/ bool KartNetz::Division (void* GaussNetz) { float* TempDaten = Daten ; float* EndAbstaende = Abstaende+AnzahlGitterpunkte*4 ; int* TempIndices = Indices ; int NichtInterpoliertePunkte = 0 ; for (float* TempAbstaende = Abstaende; TempAbstaende < EndAbstaende; TempAbstaende+=4) { int Index = 0 ; Matrix Ergebnis (Null,3,3) ; float SummeGewichte = 0 ; while ((TempAbstaende[Index] != Gross) && (Index < 4)) { float Gewicht = (TempAbstaende[Index] < 1/Gross) ? Gross : 1/TempAbstaende[Index] ; Ergebnis += ((G94Netz*) (GaussNetz))->GetWert (TempIndices[Index]) * Gewicht ; SummeGewichte += Gewicht ; ++Index ; } // Wenn kein Punkt gefunden worden ist: if (Index == 0) { NichtInterpoliertePunkte++ ; } else { Ergebnis /= SummeGewichte ; for (int Zlr = 0; Zlr < 9; ++Zlr) TempDaten[Zlr] = Ergebnis[0][Zlr] ; } TempDaten += 9 ; TempIndices += 4 ; } cout << NichtInterpoliertePunkte << " von " << AnzahlGitterpunkte << " Punkten konnten nicht interpoliert werden. (" << float (NichtInterpoliertePunkte)/AnzahlGitterpunkte*100 << "%)" << endl ; return (NichtInterpoliertePunkte == 0) ; } /**********************/ /* */ /* globale Funktionen */ /* */ /**********************/ void Hilfe () { cout << endl << "AICD-remap - Transformation der Stromdichtetensoren auf ein" << endl << " kartesisches Koordinatennetz" << endl << endl << "Dieses Programm transformiert die Daten, die AICD-extract als" << endl << "Output produziert, auf ein kartesisches Koordinatennetz." << endl << endl << "Das Koordinatennetz wird durch die gewuenschte Anzahl der enthaltenen" << endl << "Gitterpunkte und die Grenzen der Koordinaten bestimmt. Daraus" << endl << "wird die Anzahl der Gitterpunkte in jeder Raumrichtung bestmoeglich" << endl << "ermittelt." << endl << endl << "Da eventuell nicht alle Tensoren auf dem Gitternetz interpoliert werden" << endl << "koennen, wird der Anteil der ermittelten Tensoren ausgegeben. Ist dieser" << endl << "Anteil 0, so beendet sich das Programm mit einem exit-code von 0, andern-" << endl << "falls ist der exit-code 2." << endl << endl << "Das output-file hat ein binaeres Format. Informationen ueber das Gitter-" << endl << "netz koennen allerdings mit Hilfe des Kommandos" << endl << endl << "head -7 output-file" << endl << endl << "ausgegeben werden." << endl << endl << "Aufruf: AICD-remap Anzahl Suchbereich Grenzen output-file input-file" << endl << "Anzahl: gewuenschte Anzahl der Gitterpunkte (z.B. 40000)" << endl << "Suchbereich: natuerliche Zahl, die angibt, bis zu welchem Abstand (in" << endl << " Gitterpunkten gezaehlt) Tensoren zur Interpolation heran-" << endl << " gezogen werden sollen. Im allgemeinen ist ein Wert von" << endl << " 1 oder 2 eine gute Wahl." << endl << "Grenzen: '-' bedeutet Originalgrenzen" << endl << " '1 2 3 4 5 6' bedeutet:" << endl << " 1 <= X <= 2 und 3 <= Y <= 4 und 5 <= Z <= 6" << endl << " Achtung: die einzelnen Werte muessen mit Leerzeichen getrennt und" << endl << " in Haekchen (\') eingeschlossen werden, da die Grenzen immer als" << endl << " _ein_ Kommandozeilenargument gelesen werden." << endl << "output-file: Dateiname des output-files von AICD-remap" << endl << "input-file: Dateiname des output-files von AICD-extract (endet im allgemeinen" << endl << " auf \".b\")" << endl << "Exitcodes: 0 = alle Punkte konnten interpoliert werden" << endl << " 1 = falsche Anzahl von Parametern" << endl << " 2 = es konnten nicht alle Punkte interpoliert werden" << endl << endl ; } /*****************/ /* */ /* Hauptprogramm */ /* */ /*****************/ int main (int argc, char* argv []) { char* Inputfilename ; // int Ebene ; // float von, bis ; // cout << argc << " Argumente" << endl ; // for (int T = 0; T < argc; T++) cout << T << ". Argument = " << argv[T] << endl ; if (argc != 6) { Hilfe () ; return (1) ; } else { // von allen Inputfiles die globalen Grenzen ermitteln // globale Grenzen initialisieren Minimax globaleGrenzen ; Inputfilename = argv[5] ; #ifdef LINUX ifstream Inputfile (Inputfilename) ; #else #ifdef IRIX ifstream Inputfile (Inputfilename) ; #else ifstream Inputfile (Inputfilename,ios::binary) ; #endif #endif cout << endl << "Input-file: " << Inputfilename << endl ; // Anzahl der Tensoren einlesen string Dummy ; int TensorenZahl ; Inputfile >> Dummy >> Dummy >> Dummy >> TensorenZahl ; cout << "Anzahl der Stromdichtetensoren: " << TensorenZahl << endl ; // Grenzen einlesen Minimax Grenzen ; Inputfile >> Dummy >> Grenzen ; // alle Werte um 10 verschieben, da sonst der Bereich unntig gro wird Grenzen.SchraenkeEin (float (10.0)) ; globaleGrenzen.CheckGrenzen (Grenzen) ; cout << "Grenzen:" << endl << Grenzen << endl ; // ggf. globale Grenzen an Benutzerangabe anpassen if (string (argv[3]) != "-") { istringstream GrenzenEinleser (argv[3]) ; float GMinX,GMaxX,GMinY,GMaxY,GMinZ,GMaxZ ; GrenzenEinleser >> GMinX >> GMaxX >> GMinY >> GMaxY >> GMinZ >> GMaxZ ; globaleGrenzen.SetOrtsGrenzen (GMinX,GMaxX,GMinY,GMaxY,GMinZ,GMaxZ) ; } // globale Grenzen ausgeben cout << endl << "Grenzen des kartesischen Netzes:" << endl << globaleGrenzen << endl ; // kartesisches Gitternetz initialisieren (globales Netz) istringstream PunktzahlEinleser (argv[1]) ; int AnzahlGitterpunkte ; PunktzahlEinleser >> AnzahlGitterpunkte ; istringstream SuchbereichsEinleser (argv[2]) ; int Suchbereich ; SuchbereichsEinleser >> Suchbereich ; KartNetz globalesNetz (AnzahlGitterpunkte,globaleGrenzen,Suchbereich) ; cout << "Globales Netz: " ; globalesNetz.ParameterAusgabe (cout) ; cout << endl ; // Tensoren remappen cout << endl << "Input-file: " << Inputfilename << endl ; Inputfile.seekg (0) ; // lokale Netze initialisieren G94Netz GaussNetz (Inputfile) ; // Transformation durchfhren int KartesExitcode ; if (GaussNetz.Transformiere (globalesNetz)) KartesExitcode = 0 ; else KartesExitcode = 2 ; // globales Netz in eine Datei schreiben #ifdef LINUX ofstream Outputfile (argv[4]) ; #else #ifdef IRIX ofstream Outputfile (argv[4]) ; #else ofstream Outputfile (argv[4],ios::binary) ; #endif #endif Outputfile << globalesNetz ; return (KartesExitcode) ; } } AICD-2.0.0/AICD-isocut.cpp0000775000175000017500000001521712171032706013731 0ustar zehaozehao// vi: ai ts=2 noet sw=2 tw=80 nohls : #include #include #include #include #include #include using namespace std; const char* help= "AICD-isocut\n" " (C) Felix Koehler 2006\n" "Program to splice an AICD .Isoober.inc file\n" "to a sphere or along a plane.\n" "Usage: AICD-isocut {options} < input.inc > output.inc\n" "Options: \n" " -r : Radius to center (sphere only), default: 2.0\n" " -o : cartesian coordinates of origin\n" " -n : normal vector (plane only)\n" " -m : maximum length of an arrow\n" " -M : minimum length of an arrow\n" "Examples:\n" " AICD-isocut -r 1.0 < input.inc > output.inc\n" " deletes all elements not within a radius of 1.0 around origin.\nn" "\n" " AICD-isocut -n 1.0 0.0 0.0 -o 1.0 0.0 0.0 < input.inc > output.inc\n" " deletes all elements in front of the plane given by\n" " the normal vector n=(1,0,0) and the point p=(1,0,0)\n" ; double radius=2.0; double arrow_maxlength=-1; double arrow_minlength=-1; int statistics_arrows_deleted = 0; double ox=0.0; double oy=0.0; double oz=0.0; double nx=0.0; double ny=0.0; double nz=0.0; typedef bool (*splice_func)(double, double, double); bool splice_sphere (double px, double py, double pz) { //Calculate the distance from origin of point P. P is inside, if //within a given radius. double ds= (px-ox)*(px-ox) +(py-oy)*(py-oy) +(pz-oz)*(pz-oz); if (ds <= radius*radius) return true; else return false; } bool splice_plane (double px, double py, double pz) { //Calculate the sign of the scalar s that will give the projection point //P' of P on the plane given by the point O and the normalised //normal vector n in the equation P' = P + s*n // sign(s) = sign (n * PO) double sign_s = (nx*(ox-px) + ny*(oy-py) + nz*(oz-pz)); if (sign_s>=0) return false; else return true; } splice_func is_inside=splice_sphere; void parse(int argc, char**argv) { int i=0; while (++i= argc) throw std::runtime_error ( "-o option: need three values to initialize coordinates of origin"); ox=atof(argv[++i]); oy=atof(argv[++i]); oz=atof(argv[++i]); break; case 'n': if (i+3 >= argc) throw std::runtime_error ( "-n option: need three values to initialize components of normal vector"); nx=atof(argv[++i]); ny=atof(argv[++i]); nz=atof(argv[++i]); is_inside=splice_plane; break; default: cerr << help << endl; exit(0); } } else { cerr << help << endl; exit(0); } } } void delete_outer_surface() { string line; int count=0; bool isosurface_started = false; bool pfeile_started = false; while (true) { getline (cin, line); ++count; if (!cin) break; // prescan line, if triangle or Pfeil bool is_triangle=false; bool is_pfeil=false; bool is_smooth=false; if (!isosurface_started) if (line.find("Isooberflaeche")!=string::npos) isosurface_started=true; if (!pfeile_started) if (line.find("Pfeile")!=string::npos) pfeile_started=true; if (isosurface_started && line.find("triangle") != string::npos) is_triangle=true; if (isosurface_started && line.find("smooth_triangle") != string::npos) { is_triangle=true; is_smooth=true; } if (pfeile_started && line.find("cylinder") != string::npos) is_pfeil=true; if (!is_pfeil && !is_triangle) { cout << line.c_str() << "\n"; continue; } bool ignore_line=true; // check if one point of triangle inside if (is_triangle) { std::istringstream iss(line); char ch; double x[3],y[3],z[3]; for (int i=0; i<3; ++i) { while ((ch = iss.get())!='<') if (!iss) throw std::runtime_error ( "Error reading Isooberflaeche entry"); iss >> x[i] >> ch >> y[i] >> ch >> z[i]; if (!iss) throw std::runtime_error ( "Error reading Isooberflaeche entry"); if (is_inside(x[i],y[i],z[i])) { ignore_line=false; break; } // smooth_triangles have extra vectors // PovRay doc: // SMOOTH_TRIANGLE: // smooth_triangle // { // , , , // , , // [OBJECT_MODIFIER...] // } // this means we have to read and forget the normal vectors if (!is_smooth) continue; while ((ch = iss.get())!='<') if (!iss) throw std::runtime_error ( "Error reading smooth Isooberflaeche entry"); iss >> x[i] >> ch >> y[i] >> ch >> z[i]; if (!iss) throw std::runtime_error ( "Error reading smooth Isooberflaeche entry"); } } // check, if starting point of Pfeil is within radius if (is_pfeil) { std::istringstream iss(line); char ch; double x,y,z; while ((ch = iss.get())!='<') if (!iss) throw std::runtime_error ( "Error reading Pfeile entry"); iss >> x >> ch >> y >> ch >> z; if (!iss) throw std::runtime_error ( "Error reading Pfeile entry"); if (is_inside(x,y,z)) ignore_line=false; // Check if arrow is not too long string s; double laenge=0.0; while (iss) { iss >> s; if (s=="Lnge:") { iss >> laenge; if (arrow_maxlength>0 && laenge>arrow_maxlength) { ++statistics_arrows_deleted; ignore_line=true; } if (arrow_minlength>0 && laenge #include "matrix.h" #include #include #include #include "minmax.h" #include #include #include #include #include using namespace std ; /*********************/ /* */ /* globale Variablen */ /* */ /*********************/ const float Gross = float (1e38) ; /******************/ /* */ /* Klasse Minimax */ /* */ /******************/ class Minimax { private: float MinIso, MaxIso, MinAniso, MaxAniso ; float MinX, MaxX, MinY, MaxY, MinZ, MaxZ ; public: Minimax () : MinIso (Gross), MaxIso ( -Gross), MinAniso (Gross), MaxAniso ( -Gross), MinX (Gross), MaxX ( -Gross), MinY (Gross), MaxY ( -Gross), MinZ (Gross), MaxZ ( -Gross) {} float NormOrt (int Ebene, float Wert) ; float RealOrt (int Ebene, float Wert) ; float NormIso (float Wert) ; float NormAniso (float Wert) ; float DiffX () { return (MaxX -MinX) ; } ; float DiffY () { return (MaxY -MinY) ; } ; float DiffZ () { return (MaxZ -MinZ) ; } ; void CheckGrenzen (const Minimax& MM) { CheckGrenzen (MM.MinIso, MM.MaxIso, MM.MinAniso, MM.MaxAniso, MM.MinX, MM.MaxX, MM.MinY, MM.MaxY, MM.MinZ, MM.MaxZ) ; } void CheckGrenzen (float aMinIso, float aMaxIso, float aMinAniso, float aMaxAniso, float aMinX, float aMaxX, float aMinY, float aMaxY, float aMinZ, float aMaxZ) ; friend ostream& operator << (ostream& OutStream, const Minimax& MM) ; friend istream& operator >> (istream& InStream, Minimax& MM) ; } ; void Minimax::CheckGrenzen (float aMinIso, float aMaxIso, float aMinAniso, float aMaxAniso, float aMinX, float aMaxX, float aMinY, float aMaxY, float aMinZ, float aMaxZ) { if (MinIso > aMinIso) MinIso = aMinIso ; if (MaxIso < aMaxIso) MaxIso = aMaxIso ; if (MinAniso > aMinAniso) MinAniso = aMinAniso ; if (MaxAniso < aMaxAniso) MaxAniso = aMaxAniso ; if (MinX > aMinX) MinX = aMinX ; if (MaxX < aMaxX) MaxX = aMaxX ; if (MinY > aMinY) MinY = aMinY ; if (MaxY < aMaxY) MaxY = aMaxY ; if (MinZ > aMinZ) MinZ = aMinZ ; if (MaxZ < aMaxZ) MaxZ = aMaxZ ; } float Minimax::NormIso (float Wert) { if (MaxIso == MinIso) return (0) ; else { float Ergebnis = (Wert - MinIso) / (MaxIso - MinIso) ; if (Ergebnis < 0) Ergebnis = 0 ; if (Ergebnis > 1) Ergebnis = 1 ; return (Ergebnis) ; } } float Minimax::NormAniso (float Wert) { if (MaxAniso == MinAniso) return (0) ; else { float Ergebnis = ((Wert) - (MinAniso)) / (MaxAniso - MinAniso) ; if (Ergebnis < 0) Ergebnis = 0 ; if (Ergebnis > 1) Ergebnis = 1 ; return (Ergebnis) ; //return ((Wert-MinAniso)/(MaxAniso-MinAniso)) ; } } float Minimax::NormOrt (int Ebene, float Wert) { float Ergebnis ; switch (Ebene) { case 0: { Ergebnis = (Wert - MinX) / (MaxX - MinX) ; break ; } ; case 1: { Ergebnis = (Wert - MinY) / (MaxY - MinY) ; break ; } ; case 2: { Ergebnis = (Wert - MinZ) / (MaxZ - MinZ) ; break ; } ; } if (Ergebnis < 0) Ergebnis = 0 ; if (Ergebnis > 1) Ergebnis = 1 ; return (Ergebnis) ; } float Minimax::RealOrt (int Ebene, float Wert) { float Ergebnis ; if (Wert < 0) Wert = 0 ; if (Wert > 1) Wert = 1 ; switch (Ebene) { case 0: { Ergebnis = Wert * (MaxX - MinX) + MinX ; break ; } ; case 1: { Ergebnis = Wert * (MaxY - MinY) + MinY ; break ; } ; case 2: { Ergebnis = Wert * (MaxZ - MinZ) + MinZ ; break ; } ; } return (Ergebnis) ; } ostream& operator << (ostream& OutStream, const Minimax& MM) { OutStream << MM.MinIso << " <= Isotropie <= " << MM.MaxIso << endl << MM.MinAniso << " <= Anisotropie <= " << MM.MaxAniso << endl << MM.MinX << " <= X <= " << MM.MaxX << endl << MM.MinY << " <= Y <= " << MM.MaxY << endl << MM.MinZ << " <= Z <= " << MM.MaxZ << endl ; return (OutStream) ; } istream& operator >> (istream& InStream, Minimax& MM) { string Dummy ; InStream >> MM.MinIso >> Dummy >> Dummy >> Dummy >> MM.MaxIso >> MM.MinAniso >> Dummy >> Dummy >> Dummy >> MM.MaxAniso >> MM.MinX >> Dummy >> Dummy >> Dummy >> MM.MaxX >> MM.MinY >> Dummy >> Dummy >> Dummy >> MM.MaxY >> MM.MinZ >> Dummy >> Dummy >> Dummy >> MM.MaxZ ; return (InStream) ; } /******************/ /* */ /* Klasse Dreieck */ /* */ /******************/ class Dreieck { private: Matrix A, B, C ; public: Dreieck () : A(Null, 1, 3), B(Null, 1, 3), C(Null, 1, 3) {} ; Dreieck (Matrix a, Matrix b, Matrix c) : A(a), B(b), C(c) {} bool operator == (const Dreieck& D) { return (A == D.A && B == D.B && C == D.C) ; } ; bool operator < (const Dreieck& D) { return (A.x() < D.A.x()) ; } ; friend ostream& operator << (ostream& OutStream, const Dreieck& D) ; } ; ostream& operator << (ostream& OutStream, const Dreieck& D) { // ein Bohr in Angstrm: float Bohr = float (0.529177249) ; // Dreieck nur ausgeben, wenn es nicht degeneriert ist! ostringstream TestA, TestB, TestC ; TestA << '<' << setprecision (5) << D.A.x()*Bohr << ',' << setprecision (5) << D.A.y()*Bohr << ',' << setprecision (5) << D.A.z()*Bohr << '>' << ends ; TestB << '<' << setprecision (5) << D.B.x()*Bohr << ',' << setprecision (5) << D.B.y()*Bohr << ',' << setprecision (5) << D.B.z()*Bohr << '>' << ends ; TestC << '<' << setprecision (5) << D.C.x()*Bohr << ',' << setprecision (5) << D.C.y()*Bohr << ',' << setprecision (5) << D.C.z()*Bohr << '>' << ends ; string SA (TestA.str ()) ; string SB (TestB.str ()) ; string SC (TestC.str ()) ; if ((!(SA == SB)) && (!(SB == SC)) && (!(SA == SC))) { OutStream << " triangle { " << TestA.str() << ',' << TestB.str() << ',' << TestC.str() << " }" << endl ; } else { cout << "Entartetes Dreieck: " << TestA.str() << ',' << TestB.str() << ',' << TestC.str() << endl ; } // OutStream << " triangle { <" << setprecision (5) << D.A.x()*Bohr << ',' << setprecision (5) << D.A.y()*Bohr << ',' << setprecision (5) << D.A.z()*Bohr // << ">,<" << setprecision (5) << D.B.x()*Bohr << ',' << setprecision (5) << D.B.y()*Bohr << ',' << setprecision (5) << D.B.z()*Bohr // << ">,<" << setprecision (5) << D.C.x()*Bohr << ',' << setprecision (5) << D.C.y()*Bohr << ',' << setprecision (5) << D.C.z()*Bohr // << "> }" << endl ; return (OutStream) ; } /****************/ /* */ /* Klasse Pfeil */ /* */ /****************/ enum PfeilEnumTyp { A_konstant, B_konstant } ; class Pfeil { private: Matrix A, B ; PfeilEnumTyp FesterPunkt ; public: Pfeil () : A(Null, 1, 3), B(Null, 1, 3), FesterPunkt (A_konstant) {} ; Pfeil (Matrix a, Matrix b, PfeilEnumTyp aFesterPunkt) : A(a), B(b), FesterPunkt (aFesterPunkt) {} Pfeil& operator /= (const float Divisor) { if (FesterPunkt == A_konstant) { B = A + (B - A) / Divisor ; } else { A = B - (B - A) / Divisor ; } return (*this) ; } ; float Laenge () { return ((B -A).Laenge ()) ; } ; bool operator == (const Pfeil& P) { return (A == P.A && B == P.B && FesterPunkt == P.FesterPunkt) ; } ; bool operator < (const Pfeil& P) { return (A.x() < P.A.x()) ; } ; friend ostream& operator << (ostream& OutStream, const Pfeil& P) ; } ; ostream& operator << (ostream& OutStream, const Pfeil& P) { // ein Bohr in Angstrm: const float Bohr = float (0.529177249) ; const float Pfeilspitzenlaenge = float (0.166666) ; Matrix Mittelpunkt (Null, 1, 3) ; Matrix Differenz (Null, 1, 3) ; Differenz = P.B - P.A ; float Schaftlaenge = Differenz.Laenge() - Pfeilspitzenlaenge ; if (Schaftlaenge < 0) Schaftlaenge = Differenz.Laenge() * 0.01 ; Mittelpunkt = P.A + Differenz / Differenz.Laenge() * Schaftlaenge ; if ((Mittelpunkt - P.A).SkalarProdukt(P.B - Mittelpunkt) < 0) OutStream << "Hier stimmt was nicht: " << (Mittelpunkt - P.A).SkalarProdukt(P.B - Mittelpunkt) << endl << Mittelpunkt - P.A << "L: " << (Mittelpunkt - P.A).Laenge () << endl << P.B - Mittelpunkt << "L: " << (P.B - Mittelpunkt).Laenge () << endl << "Differenz: " << Differenz << "L: " << Differenz.Laenge () << endl << "P.A: " << P.A << "L: " << P.A.Laenge () << endl << "P.B: " << P.B << "L: " << P.B.Laenge () << endl << "Schaftlnge: " << Schaftlaenge << " Pfeilspitzenlaenge: " << Pfeilspitzenlaenge << endl ; if ( (Mittelpunkt != P.A) && (Mittelpunkt != P.B)) { ostringstream TestA, TestB, TestC ; TestA << '<' << setprecision (5) << P.A.x()*Bohr << ',' << setprecision (5) << P.A.y()*Bohr << ',' << setprecision (5) << P.A.z()*Bohr << ">" << ends ; TestB << '<' << setprecision (5) << Mittelpunkt.x()*Bohr << ',' << setprecision (5) << Mittelpunkt.y()*Bohr << ',' << setprecision (5) << Mittelpunkt.z()*Bohr << ">" << ends ; TestC << '<' << setprecision (5) << P.B.x()*Bohr << ',' << setprecision (5) << P.B.y()*Bohr << ',' << setprecision (5) << P.B.z()*Bohr << ">" << ends ; string SA (TestA.str ()) ; string SB (TestB.str ()) ; string SC (TestC.str ()) ; if ((!(SA == SB)) && (!(SB == SC)) && ((P.A - Mittelpunkt).Laenge() >= 2e-4)) { OutStream << " cylinder { " << TestA.str() << "," << TestB.str() << ",0.0104 pigment { Green }}" << " cone { " << TestB.str() << ",0.0208," << TestC.str() << ",0 pigment { Red }}" << " // Lnge: " << (P.A - Mittelpunkt).Laenge () // Debug!!! << endl ; } else { if (TestA.str() == TestB.str()) { cout << "Entarteter Zylinder: " << TestA.str() << ',' << TestB.str() << endl ; } if (TestB.str() == TestC.str()) { cout << "Entarteter Kegel: " << TestB.str() << ',' << TestC.str() << endl ; } } } return (OutStream) ; } /*******************/ /* */ /* Klasse KartNetz */ /* */ /*******************/ typedef list TDreiecke ; typedef list TPfeile ; enum IsooberflaechenArt { ICD, Aniso, AntiSymmAniso, FullAniso, Iso } ; class KartNetz { private: Minimax Grenzen ; float* Daten ; int AnzahlGitterpunkte ; Matrix Max ; public: KartNetz () : AnzahlGitterpunkte (0), Daten (0), Max (Null, 1, 3) {} ; KartNetz (istream& InStream) ; ~KartNetz () ; void ParameterAusgabe (ostream& OutStream) const ; void SchreibePov (ostream& OutStream, float AnisotropieLimit, Matrix Magnetfeld, IsooberflaechenArt IOArt) ; float* At (int x, int y, int z) ; inline float RealWert (int Koordinate, int Wert) ; } ; KartNetz::KartNetz (istream& InStream) : AnzahlGitterpunkte (0), Max (Null, 1, 3) { string Dummy ; InStream >> Dummy >> AnzahlGitterpunkte >> Dummy >> *Max[0] >> Dummy >> *Max[1] >> Dummy >> *Max[2] >> Dummy >> Grenzen ; InStream.ignore (1) ; // cout << "Streampos: " << InStream.tellg () << endl ; assert (AnzahlGitterpunkte == Max.x()*Max.y()*Max.z()) ; Daten = new float [AnzahlGitterpunkte * 9] ; InStream.read ((char *) Daten, sizeof (float)*9*AnzahlGitterpunkte) ; /* for (int Index = 0; Index < 10; Index++) { for (int Index2 = 0; Index2 < 9; Index2++) cout << Daten[Index*9+Index2] << " " ; cout << endl ; } */ } KartNetz::~KartNetz () { delete [] Daten ; } inline float KartNetz::RealWert (int Koordinate, int Wert) { return (Grenzen.RealOrt (Koordinate, float (Wert) / (*Max[Koordinate] - 1))) ; } float* KartNetz::At (int x, int y, int z) { return (&Daten[((z*Max.y() + y)*Max.x() + x)*9]) ; } void KartNetz::ParameterAusgabe (ostream& OutStream) const { OutStream << AnzahlGitterpunkte << " = " << *Max[0] << " * " << *Max[1] << " * " << *Max[2] << endl << "Grenzen:" << endl << Grenzen << endl ; } void KartNetz::SchreibePov (ostream& OutStream, float AnisotropieLimit, Matrix Magnetfeld, IsooberflaechenArt IOArt) { TDreiecke Dreiecke ; TPfeile Pfeile ; bool* Innerhalb = new bool [AnzahlGitterpunkte] ; bool* Oberflaeche = new bool [AnzahlGitterpunkte] ; float* Anisotropie = new float [AnzahlGitterpunkte] ; // ber Daten iterieren bool* InnerhalbAkt = Innerhalb ; float* AnisotropieAkt = Anisotropie ; { for (int Z = 0; Z < Max.z(); ++Z) { for (int Y = 0; Y < Max.y(); ++Y) { for (int X = 0; X < Max.x(); ++X) { // Anisotropie berechnen Matrix CurMatrix (At(X, Y, Z), 3, 3) ; switch (IOArt) { case Aniso: { *AnisotropieAkt = CurMatrix.Anisotropie () ; break ; } ; case AntiSymmAniso: { *AnisotropieAkt = CurMatrix.AntisymmetricAnisotropy () ; break ; } ; case FullAniso: { *AnisotropieAkt = CurMatrix.FullAnisotropy () ; break ; } ; case Iso: { *AnisotropieAkt = fabs (CurMatrix.Isotropie ()) ; break ; } ; case ICD: { *AnisotropieAkt = (CurMatrix * Magnetfeld).Laenge () ; break ; } ; } *InnerhalbAkt++ = *AnisotropieAkt++ >= AnisotropieLimit ; } } } } cout << "Punkte auf der Isooberflche" << endl ; // ber Innerhalb iterieren Minimax BildGrenzen ; InnerhalbAkt = Innerhalb ; bool* OberflaecheAkt = Oberflaeche ; { for (int Z = 0; Z < Max.z(); ++Z) { cout << "Z = " << Z << endl ; int minusZ = Max.y() * Max.x() ; if (Z == 0) minusZ = 0 ; int plusZ = Max.y() * Max.x() ; if (Z == Max.z() - 1) plusZ = 0 ; for (int Y = 0; Y < Max.y(); ++Y) { int minusY = Max.x() ; if (Y == 0) minusY = 0 ; int plusY = Max.x() ; if (Y == Max.y() - 1) plusY = 0 ; for (int X = 0; X < Max.x(); ++X) { int minusX = 1 ; if (X == 0) minusX = 0 ; int plusX = 1 ; if (X == Max.x() - 1) plusX = 0 ; // Testen, ob der Punkt innerhalb ist und nicht nur Nachbarn hat, die innerhalb sind *OberflaecheAkt++ = (*InnerhalbAkt && !( *(InnerhalbAkt + plusX) && *(InnerhalbAkt - minusX) && *(InnerhalbAkt + plusY) && *(InnerhalbAkt - minusY) && *(InnerhalbAkt + plusZ) && *(InnerhalbAkt - minusZ) )) ; ++InnerhalbAkt ; if (*(OberflaecheAkt - 1)) { cout << '#' ; } else cout << ((*(InnerhalbAkt - 1)) ? 'o' : '.') ; } cout << endl ; } cout << endl ; } } // Koordinaten so verschieben, da der Treppcheneffekt minimiert wird int PfeilHinein = 0 ; int PfeilHeraus = 0 ; float* Orte = new float [3 * AnzahlGitterpunkte] ; int Inkremente [6] ; float Step [3] = {Grenzen.DiffX () / Max.x(), Grenzen.DiffY () / Max.y(), Grenzen.DiffZ () / Max.z()} ; // ber Oberflaeche iterieren AnisotropieAkt = Anisotropie ; InnerhalbAkt = Innerhalb ; OberflaecheAkt = Oberflaeche ; float* OrteAkt = Orte ; { for (int Z = 0; Z < Max.z(); ++Z) { Inkremente[4] = -Max.y() * Max.x() ; if (Z == 0) Inkremente[4] = 0 ; Inkremente[5] = Max.y() * Max.x() ; if (Z == Max.z() - 1) Inkremente[5] = 0 ; for (int Y = 0; Y < Max.y(); ++Y) { Inkremente[2] = -Max.x() ; if (Y == 0) Inkremente[2] = 0 ; Inkremente[3] = Max.x() ; if (Y == Max.y() - 1) Inkremente[3] = 0 ; for (int X = 0; X < Max.x(); ++X) { if (*OberflaecheAkt++) { Inkremente[0] = -1 ; if (X == 0) Inkremente[0] = 0 ; Inkremente[1] = 1 ; if (X == Max.x() - 1) Inkremente[1] = 0 ; // testen, ob Nachbarpunkt auerhalb liegt, dann die Differenz der Anisotropie merken float MinDifferenz [3] = {Gross, Gross, Gross} ; int MinInkIndex ; { for (int Index = 0; Index < 6; ++Index) if (!(*(InnerhalbAkt + Inkremente[Index]))) { float AktDiff = *AnisotropieAkt - *(AnisotropieAkt + Inkremente[Index]) ; if (AktDiff < abs(MinDifferenz[Index >> 1])) { MinDifferenz[Index >> 1] = AktDiff ; if ((Index & 1) == 0) MinDifferenz[Index >> 1] = -AktDiff ; MinInkIndex = Index ; } } } // Ort ermitteln OrteAkt [0] = RealWert (0, X) ; OrteAkt [1] = RealWert (1, Y) ; OrteAkt [2] = RealWert (2, Z) ; // Differenz der Anisotropie vom Limit im Verhltnis zum geringsten Anisotropieabstand // zwischen diesem Punkt und einem Nachbarn float DiffZumLimit [3] = { (*AnisotropieAkt - AnisotropieLimit) / MinDifferenz[0] * Step[0], (*AnisotropieAkt - AnisotropieLimit) / MinDifferenz[1] * Step[1], (*AnisotropieAkt - AnisotropieLimit) / MinDifferenz[2] * Step[2] } ; // Zhlen, in wievielen Raumkoordinaten eine Verschiebung mglich ist int AnzahlRichtungen = 0 ; { for (int Index = 0; Index < 3; ++Index) if (MinDifferenz[Index] != Gross) ++AnzahlRichtungen ; } assert (AnzahlRichtungen > 0) ; // Verschiebungsvektor berechnen float VerschiebungsVektor [3] = {0.0, 0.0, 0.0} ; switch (AnzahlRichtungen) { case 1: { int Index = MinInkIndex >> 1 ; VerschiebungsVektor [Index] = DiffZumLimit [Index] ; // if ((MinInkIndex & 1) == 0) VerschiebungsVektor[Index] = -VerschiebungsVektor[Index] ; break ; } case 2: { if (MinDifferenz[0] == Gross) { float Faktor = DiffZumLimit[1] * DiffZumLimit[2] / (sqr (DiffZumLimit[1]) + sqr (DiffZumLimit[2])) ; VerschiebungsVektor [1] = DiffZumLimit[2] * Faktor ; VerschiebungsVektor [2] = DiffZumLimit[1] * Faktor ; } else if (MinDifferenz[1] == Gross) { float Faktor = DiffZumLimit[0] * DiffZumLimit[2] / (sqr (DiffZumLimit[0]) + sqr (DiffZumLimit[2])) ; VerschiebungsVektor [0] = DiffZumLimit[2] * Faktor ; VerschiebungsVektor [2] = DiffZumLimit[0] * Faktor ; } else { float Faktor = DiffZumLimit[0] * DiffZumLimit[1] / (sqr (DiffZumLimit[0]) + sqr (DiffZumLimit[1])) ; VerschiebungsVektor [0] = DiffZumLimit[1] * Faktor ; VerschiebungsVektor [1] = DiffZumLimit[0] * Faktor ; } break ; } case 3: { VerschiebungsVektor [0] = DiffZumLimit[2] * DiffZumLimit[1] ; VerschiebungsVektor [1] = DiffZumLimit[0] * DiffZumLimit[2] ; VerschiebungsVektor [3] = DiffZumLimit[1] * DiffZumLimit[0] ; float Faktor = DiffZumLimit[0] * DiffZumLimit[1] * DiffZumLimit[2] / (sqr (VerschiebungsVektor[0]) + sqr (VerschiebungsVektor[1]) + sqr (VerschiebungsVektor[2])) ; for (int Index = 0; Index < 3; ++Index) VerschiebungsVektor[Index] *= Faktor ; break ; } } // Verschiebung durchfhren { for (int Index = 0; Index < 3; ++Index) OrteAkt[Index] += VerschiebungsVektor[Index] ; } // Pfeil generieren Matrix CurMatrix (At(X, Y, Z)) ; Matrix Origin (&OrteAkt[0], 1, 3) ; Matrix Pfeilrichtung (CurMatrix*Magnetfeld) ; // Mindestgre fr Pfeile: 2e-4, da mit einer Genauigkeit von // 1e-4 ausgegeben wird (es sei denn, die Koordinaten bersteigen einen // Wert von 10). Falls ein Pfeil 2e-4 lang ist, kann selbst // im ungnstigsten Fall durch Rundungsfehler nicht die Pfeillnge auf // Null schrumpfen. // // komischerweise funktioniert die Abfrage quasi berhaupt nicht. // Es werden Pfeile durchgelassen, die zu klein sind. // Deshalb wird bei der Ausgabe der Pfeil noch einmal geprft. // // Mglicher Grund: Umrechnung von Bohr in Angstrom ?!? // F.K.: Ausserdem gibt es an Atomen, wo die Anisotropie fast gleich 0 // ist riesengrosse Pfeile, die das Bild zerstren. Optimal wre es, Pfeile, // die zu dicht an Atomen sind zu ignorieren. if (Pfeilrichtung.Laenge() >= 2e-4) { Matrix VerschiebungTemp (VerschiebungsVektor, 1, 3) ; if (VerschiebungTemp.SkalarProdukt (Pfeilrichtung) < 0.0) { Pfeile.push_back (Pfeil (Origin - Pfeilrichtung, Origin, B_konstant)) ; ++PfeilHinein ; } else { Pfeile.push_back (Pfeil (Origin, Origin + Pfeilrichtung, A_konstant)) ; ++PfeilHeraus ; } } else { /* cerr << "Hoppla! Dieser Pfeil ist wohl zu kurz geraten." << endl ; cerr << Origin << endl ; cerr << Origin+Pfeilrichtung << endl ; cerr << Pfeilrichtung << endl ; cerr << Pfeilrichtung.Laenge() << endl ; // Debug */ } // Bildgrenzen ermitteln BildGrenzen.CheckGrenzen (0, 0, AnisotropieLimit, AnisotropieLimit, OrteAkt[0], OrteAkt[0], OrteAkt[1], OrteAkt[1], OrteAkt[2], OrteAkt[2]) ; } ++InnerhalbAkt ; ++AnisotropieAkt ; OrteAkt += 3 ; } } } } cerr << "Es wurden " << PfeilHinein + PfeilHeraus << " Pfeile generiert." << endl << "Davon zeigen " << PfeilHinein << " in die Isooberflche hinein (" << float (PfeilHinein) / (PfeilHinein + PfeilHeraus)*100 << "%)." << endl ; float MittelPfeilLaenge = 0 ; { for (TPfeile::iterator Index = Pfeile.begin(); Index != Pfeile.end(); ++Index) MittelPfeilLaenge += (*Index).Laenge () ; } MittelPfeilLaenge /= (PfeilHinein + PfeilHeraus) ; cerr << endl << "Mittelwert der Pfeillnge: " << MittelPfeilLaenge << endl ; MittelPfeilLaenge /= float (0.626) ; { for (TPfeile::iterator Index = Pfeile.begin(); Index != Pfeile.end(); ++Index) (*Index) /= MittelPfeilLaenge ; } // Pfeilstatistik erstellen und ausgeben float PfeilSumme = 0 ; int Pfeilstatistik [12] = {0, 0, 0, 0, 0 , 0, 0, 0, 0, 0 , 0, 0} ; { for (TPfeile::iterator Index = Pfeile.begin(); Index != Pfeile.end(); ++Index) { float Laenge = (*Index).Laenge () ; if (Laenge < 0) ++Pfeilstatistik[0] ; else if (Laenge > 1) ++Pfeilstatistik[11] ; else ++Pfeilstatistik[int (Laenge*10) + 1] ; PfeilSumme += Laenge ; } } cerr << "Pfeilstatistik:" << endl ; for (int intIndex = 0; intIndex < 12; ++intIndex) cerr << Pfeilstatistik[intIndex] << " " ; cerr << endl << "Dreiecke werden generiert. Bitte warten." << endl ; // ber Oberflaeche iterieren OberflaecheAkt = Oberflaeche ; { for (int Z = 0; Z < Max.z(); ++Z) { for (int Y = 0; Y < Max.y(); ++Y) { for (int X = 0; X < Max.x(); ++X) if (*OberflaecheAkt++) { // Koordinaten und Anzahl der Nachbarn bestimmen Matrix Origin (&Orte[((Z*Max.y() + Y)*Max.x() + X)*3], 1, 3) ; for (int zz = max(Z - 1, 0); zz < min(Z + 2, Max.z()); zz++) { for (int yy = max(Y - 1, 0); yy < min(Y + 2, Max.y()); yy++) { for (int xx = max(X - 1, 0); xx < min(X + 2, Max.x()); xx++) { // Nur die Punkte beachten, die auch auf der Oberflche sind if (((zz != Z) || (yy != Y) || (xx != X)) && (Oberflaeche[(zz*Max.y() + yy)*Max.x() + xx])) { Matrix Nachbar1 (&Orte[((zz*Max.y() + yy)*Max.x() + xx)*3], 1, 3) ; for (int zzz = zz; zzz < min(Z + 2, Max.z()); zzz++) { for (int yyy = (zzz == zz ? yy : max(Y - 1, 0)); yyy < min(Y + 2, Max.y()); yyy++) { for (int xxx = ((zzz == zz) && (yyy == yy) ? xx : max(X - 1, 0)); xxx < min(X + 2, Max.x()); xxx++) { if (((zzz != zz) || (yyy != yy) || (xxx != xx)) && ((zzz != Z) || (yyy != Y) || (xxx != X)) && (Oberflaeche[(zzz*Max.y() + yyy)*Max.x() + xxx])) { if ((abs(zzz - zz) < 2) && (abs(yyy - yy) < 2) && (abs(xxx - xx) < 2)) { Matrix Nachbar2 (&Orte[((zzz*Max.y() + yyy)*Max.x() + xxx)*3], 1, 3) ; Dreiecke.push_back (Dreieck (Origin, Nachbar1, Nachbar2)) ; } } } } } } } } } *(OberflaecheAkt - 1) = false ; } } } } cerr << "Povray-input wird geschrieben. Bitte warten." << endl ; // Legende schreiben OutStream << "#declare Legende=" << endl << "union" << endl << "{ cylinder { < 0,0.1,0 >,< 0.44096,0.1,0 >,0.0304 pigment { Green }}" << endl << " cone { < 0.44096,0.1,0 >,0.0608,< 0.52918,0.1,0 >,0 pigment { Red }}" << endl << " text" << endl << " { ttf \"timrom.ttf\" \"entspricht " << MittelPfeilLaenge << "\" 1, 0" << endl << " pigment { color Black }" << endl << " scale 0.33" << endl << " translate < 0.7,0,0 >" << endl << " }" << endl << "}" << endl ; OutStream << "#declare Isooberflaeche =" << endl << "mesh" << endl << '{' ; // Alle Dreiecke ausgeben { for (TDreiecke::iterator Index3eck = Dreiecke.begin(); Index3eck != Dreiecke.end (); ++Index3eck) OutStream << *Index3eck ; } OutStream << '}' << endl << endl ; OutStream << "#declare Pfeile =" << endl << "union" << endl << '{' ; // Alle Pfeile ausgeben { for (TPfeile::iterator Index = Pfeile.begin(); Index != Pfeile.end (); ++Index) OutStream << *Index ; } OutStream << '}' << endl ; // Bildgrenzen ausgeben: cout << "Bildgrenzen:" << endl << BildGrenzen << endl ; // Speicher freigeben delete [] Innerhalb ; delete [] Oberflaeche ; delete [] Anisotropie ; delete [] Orte ; } /**********************/ /* */ /* globale Funktionen */ /* */ /**********************/ void Hilfe () { cout << endl << "AICD-isosurface - Erzeugung eines input-files fuer POV-Ray zur" << endl << " Visualisierung der Stromdichte" << endl << endl << "Dieses Programm generiert aus dem Output von AICD-remap ein" << endl << "include-file, das die Informationen fuer eine Isooberflaeche" << endl << "und fuer die sich auf dieser Oberflaeche befindenden Stromdichte-" << endl << "vektoren enthaelt." << endl << endl << "Die Isooberflaeche wird durch ein Limit und die Art der skalaren" << endl << "Groesse, die dargestellt werden soll, bestimmt. Es kann die Iso-" << endl << "tropie der Stromdichte, die Anisotropie der Stromdichte und der" << endl << "Betrag der Stromdichtevektoren bei einem gegebenen Magnetfeld" << endl << "als skalare Groesse verwendet werden." << endl << endl << "Aufruf: AICD-isosurface limit Magnetfeld Isooberflche input-file(s)" << endl << "Output: input-file.inc" << endl << "Limit: Grenzwert der Isooberflaeche" << endl << "Magnetfeld: Hierfuer muessen drei Werte angegeben werden. Diese" << endl << " werden als X-, Y- und Z-Komponente des Magnetfeldvektors" << endl << " verwendet." << endl << "Isooberflche: Drei verschiedene Schluesselwoerter bestimmen, welche" << endl << " skalare Groesse fuer die Isooberflaeche verwendet wird:" << endl << " ICD : Betrag der Stromdichtevektoren" << endl << " Iso : Isotropie der Stromdichte" << endl << " Aniso : Anisotropie der Stromdichte" << endl << endl << endl ; } /*****************/ /* */ /* Hauptprogramm */ /* */ /*****************/ int main (int argc, char* argv []) { if (argc < 7) Hilfe () ; else for (int ArgIndex = 6; ArgIndex < argc; ++ArgIndex) { char* Inputfilename ; float Limit ; istringstream LimitEinleser (argv[1]) ; LimitEinleser >> Limit ; Matrix Magnetfeld (Null, 1, 3) ; istringstream MagnetfeldEinleser ((string(argv[2]) + ' ' + string(argv[3]) + ' ' + string(argv[4])).c_str()) ; MagnetfeldEinleser >> Magnetfeld ; IsooberflaechenArt IOArt ; string IOArtString (argv[5]) ; if (IOArtString == "ICD") IOArt = ICD ; else if (IOArtString == "Iso") IOArt = Iso ; else if (IOArtString == "Aniso") IOArt = Aniso ; else if (IOArtString == "AntiSymmAniso") IOArt = AntiSymmAniso ; else if (IOArtString == "FullAniso") IOArt = FullAniso ; else cerr << IOArtString << " ist keine zulssige Angabe fr den Parameter" << endl << "Isooberflche. Es wird Isooberflche = Aniso angenommen." << endl ; // Parameter einlesen Inputfilename = argv[ArgIndex] ; string s = Inputfilename; string Outputfilename = string(Inputfilename) + ".inc"; cout << endl << ArgIndex - 5 << ". Input-file: " << Inputfilename << endl ; // Einlesen der Daten aus dem input-file #ifdef LINUX ifstream Inputfile (Inputfilename) ; #else #ifdef IRIX ifstream Inputfile (Inputfilename) ; #else ifstream Inputfile (Inputfilename, ios::binary) ; #endif #endif KartNetz globalesNetz (Inputfile) ; globalesNetz.ParameterAusgabe (cout) ; // PovRay-Datei schreiben ofstream PovDatei (Outputfilename.c_str()) ; PovDatei << "#declare Magnetfeldvektor=" << endl << "union" << endl << "{ cylinder { < " << -5*Magnetfeld.x() << "," << -5*Magnetfeld.y() << "," << -5*Magnetfeld.z() << " >,< " << 2.5*Magnetfeld.x() << "," << 2.5*Magnetfeld.y() << "," << 2.5*Magnetfeld.z() << " >,0.15 }" << endl << " cone { < " << 2.5*Magnetfeld.x() << "," << 2.5*Magnetfeld.y() << "," << 2.5*Magnetfeld.z() << " >,0.3,< " << 5*Magnetfeld.x() << "," << 5*Magnetfeld.y() << "," << 5*Magnetfeld.z() << " >,0.0 }" << endl << "}" << endl ; PovDatei << "#declare Aufrufzeile=" << endl << "text" << endl << "{ ttf \"timrom.ttf\" \"" ; for (int Index = 0; Index < argc; ++Index) PovDatei << argv[Index] << ' ' ; PovDatei << "\" 1, 0" << endl << " pigment { color Black }" << endl << "}" << endl ; globalesNetz.SchreibePov (PovDatei, Limit, Magnetfeld, IOArt) ; } return 0; } AICD-2.0.0/AICD-extract0000775000175000017500000006040012536657612013324 0ustar zehaozehaoELF>@@Y@8@@@@@@@@@@TT TT`T` TT`T`@@DDPtd`M`M@`M@Qtd/lib64/ld-linux-x86-64.so.2GNUGNU%Y` swP~p50H a 58;dTȁ ~r:LЍY@(ELRLt CpyIknd  (lw5= .,{3 MB-|q!X`[!Y`X![`P!X` !! 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Die binaere Dateierhaelt als Namen den Namen des Output-files von AICD-extract.pl mitZur Informationen werden die Anzahl der gelesenen Stromdichtetensorenund die Minimal- und Maximalwerte der Isotropie der Stromdichte, derAnisotropie der Stromdichte und der Ortskoordinaten ausgegeben. DieseInformationen koennen durch Aufruf vonnoch einmal ausgegeben werden.Aufruf: AICD-extract input-file(s) Stromdichtetensoren eingelesen.Anzahl der Stromdichtetensoren: K@@@@@Y`K@6MatrixIfEMatrix& Matrix::operator+=(const Matrix&) [with T = float]T Matrix::Laenge() const [with T = float]T* Matrix::operator[](int) const [with T = float]T Matrix::Isotropie() const [with T = float]T Matrix::Anisotropie() const [with T = float]????; `0H``x(`HPX0`(pXppH`Pph P`pzPRx(@ $6<(4TP4lx{&D]${MI G K R08QN BxALzPLRx(@ 4$`lS@BDD D@b  DABA <\~S@BED A(Dp (D ABBA AP\Dr M $ wN I Q N4MN0k G T9Aw,t`BBDA wABLBBE E(A0A8GPm 8D0A(B BBBA 0(D M L@S@BBB B(A0D8Hp> 8A0A(B BBBA ,d,BAA  ABB <BEE A(A0 (A BBEE $`MN0f G 4qBAD DP  DABI ,40 AAD 4 DAI T4S@BBB B(A0A8G1 8C0A(B BBBB zRx $4Q_@FR_#M!!!B!!!!B      ! ! !  !!!!   ! !!  @ 0@ F@o`@@@ q V`h@`@ o@ooJ@T`^@n@~@@@@@@@@@@@.@>@N@^@n@~@@@@@@@@@@@.@>@N@^@n@~@@@@@@@@@@@.@>@N@^@n@~@GCC: (GNU) 4.4.4 20100726 (Red Hat 4.4.4-13)GCC: (GNU) 4.4.5 20110214 (Red Hat 4.4.5-6).shstrtab.interp.note.ABI-tag.note.gnu.build-id.gnu.hash.dynsym.dynstr.gnu.version.gnu.version_r.rela.dyn.rela.plt.init.text.fini.rodata.eh_frame_hdr.eh_frame.gcc_except_table.ctors.dtors.jcr.dynamic.got.got.plt.data.bss.comment @@ !<@<$4o`@`\> @F@qNoJ@J[o@j`@`th@h ~0@0yH@H@@,F@FF@F `M@`MXN@XNlS@lSLT`TT`TT`TT`TV`VV`V`X``XX`dX 0dXYXAICD-2.0.0/AICD-isocut.o0000775000175000017500000006127012536657616013427 0ustar zehaozehaoELF>"@@ \ \Y\Y YXXf/HHf.\\ \YYYYXXf/AUATAUHS1H(D9HcHD8-@M<%vvHHHHH¿HH@HHp{8CCH1f$fD1HcÃH|D98f.H([]A\A]DDkE9C1HcHH|H|1DIc1H|DkE9C1HcHH|H|1DIc1H|HHfD1HcH|#1HcH|HH HP0`DHHxw HT$HHHIHLHl$HT$HHHIHH5H1LHHHHHHuLHHDfffff.AWE1AVE1AUATUSHHLl$PL$HDŽ$IU`HHD$HHT$HT$HD$HT$ HH@HH {8LCCLq EE1EFD$E 1H|$HD$HT$ LƄ$HDŽ$1HDŽ$Ƅ$HD$PHHHD$XHDŽ$HDŽ$HDŽ$HDŽ$ITHD$PHxI}HHD$PHDŽ$HD$`HD$hHD$pHD$xHDŽ$HDŽ$HDŽ$H$H$I}XHD$`DŽ$HVH$I}11DŽ$H|$Iu1D$4L<<$$tH$H$HHHHH$HH HHH HP0D1ҾLH I}`HHT$LƄ$H-1HDŽ$HDŽ$HD$PHHD$XƄ$HDŽ$HDŽ$IlHD$PHDŽ$HDŽ$HxI}HHD$PHDŽ$HD$`HD$hHD$pHD$xHDŽ$HDŽ$HDŽ$H$H$I}XHD$`DŽ$HVH$I}11DŽ$IuI}`@L<<$5$tH$@H$HHHHH$@HH H1ҾLHL1HD$w1ҾLHDEAf.1ҾLHDEf.H$H}HHH¿mHcD$4H$LHHHT$HH$HHT$@H$HHHT$8H$HHHT$(Ht$@HH$HHt$HH$U|$4D$4H|$4zH$HD$PHDŽ$HD$`HHI}HHD$`HD$HT$ H|$HD$PHHHD$XITHDŽ$@&H$11HVHFHu$HVHFHcH9HxLH$H8uɋVxLHH$ H$L<<$[$tH$pH$HHHHHHfHt$(HƄ$ H$XxLH$8{H$XLH$HHHT$(H$PHHt$(HH$HH$+$H$P$XH$ EHDŽ$ HDŽ$fD$tHLHLHuH$LfWf/v f/$rHfWf/vf/$vtLH[]A\A]A^A_ÃHHxHw yHt$8LH$HHt$@HH$HHt$HH$H$`H$HHHHHH1H$H$HHHHHHH$0H$HHHHHHHIHLLLIII}HHT$HD$PHHD$XIlI}`IHIH넸Ht4GeH$SHIKGPWNHIHfHI HIH@ff.I}XIHt'GH$;GPWI}IIwI}IHD$HT$ HD$PHHHD$XITzI}XII}I]Ht'G6H$$yGPWHIHfff.?HIDHzfff.ff.ff.U1SHH8HމD$D$HD$D$HD$D$D$D$HHD$HHHD$HHHH=tWH=޿H1H8[]DD$D$HHxD$D$D$D$H HD$H HD$HHHHtHHH\$ HHD$ HHHHHH@SHHHGHHHxHuH{8HH[úHtWHt$ȋPJHSHHHGHHHxHuH{8HHH[úHtWHt$PJH-o option: need three values to initialize coordinates of origin-n option: need three values to initialize components of normal vectorError reading Isooberflaeche entryError reading smooth Isooberflaeche entryAICD-isocut (C) Felix Koehler 2006 Program to splice an AICD .Isoober.inc file to a sphere or along a plane. Usage: AICD-isocut {options} < input.inc > output.inc Options: -r : Radius to center (sphere only), default: 2.0 -o : cartesian coordinates of origin -n : normal vector (plane only) -m : maximum length of an arrow -M : minimum length of an arrow Examples: AICD-isocut -r 1.0 < input.inc > output.inc deletes all elements not within a radius of 1.0 around origin. n AICD-isocut -n 1.0 0.0 0.0 -o 1.0 0.0 0.0 < input.inc > output.inc deletes all elements in front of the plane given by the normal vector n=(1,0,0) and the point p=(1,0,0) MD]}QQ      vb&?}% ! 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S 0 8 S 0B TZ Ug Tw U T 5 M M@ # $# %( &F G ` Ke V W W Q0 8 :B ;P <X =] >b ?j @q Sv 0 0 W \ S A T U T U- T\ 5z $ = X Y U Z T 67[*=B[QS\ Sg9yTUTUT :;<= > ?@, 4:>;L<T=Y >^ ?f@{ ::;<= > ?@D=X=+\G]:DB=I jk'ED==D==  j+'L(aCm(G =\ j' D=ADI=_ _ /0 8 /0,6 w /0 /`  807& + /60A /F`P 8X0`j o /}0 /` 0` 0` 805   F( - /3[80? /DaN 8V0l!q v /A` 8A  /A`b`b!`& .AD+Qc] dbejfo /wABghghr  P # $' %,&7 jR' # $' %,&4*? jZ' (08@HPX`hpx  ( i $8PPd   T`i AICD-2.0.0/AICD-opt_remap.o0000775000175000017500000015501012536657614014101 0ustar zehaozehaoELF>pV@@B?!#%'),.02468/DL$DD$s/OvO/WsW/_ v_ /gsg/ovo/wsw/vD/O sDO D/G$vDG$W/t"\\^_]DWfff.W O/t!\\^_]@Wfff.t[t6u(WG\\^W_]f(W G$\\^D(WG\\^묐@_]tKt&uWO\YX(W O$\YX(fDWO\YX(fDHHf.SHH(HtH{8[@Ld$Lg8H\$Hl$Lt$L|$Ll$H8Lo(LAALELd$L|$0A,.Lt$(H\$lHcIDHl$Ll$ H8H\$Hl$H(HHt#H|$ D$ H\$Hl$ H(HHAWAVIAUE1ATUSHHV L|$~]DCE11~B@LLD9k ~ICD$fZAHHHCB I9kAD9k HL[]A\A]A^A_ùEDAWHF$L~AVLv AULnATLfUHSHHHD$(HF HD$0H\$0HD$ HFHD$HFHD$HFHD$H\$0HHHHHHLHLHHHHHHHLHLHHHHHHHHt$HHt$HHHHHHHHt$HHt$ HHHHHHHHt$(HH|$0HHuHHH[]A\A]A^A_øHt+GHt$?HHHGPW@AWAVIAUATUSHH(v~GvGv~G vGv~GvGv~GvG v~G$vG0HG8G@GD HP HCHHSP@HH9w{DHD$.HcC@LkHLd$LL{0Hk8LIDHcH$ITHT$LHLHLHLHH4$HLHHt$HLHHHLHD{0H$D,$HDDE9C0HcHHcS0HC(HLHHH|$HHu(H([]A\A]A^A_ùEHtLGHt$붹LHHHGPWfDAWAVAUATUSHHH|$pHc~0D$(Ht$0L$HD$xHD$0Hcx0HT$0H$Hcz0HLl$0H$HLt$xD$ I8ML9D$  E1LA9LL$ H|$0D$HDŽ$DŽ$DŽ$ HD$HT$HH$H$H$Ht$H HHJHHHJHHHJHHR P L/D$(ELHHLD)t$t$9:ALIA9LD$ 9D$ MHHH@HH}8ECHHLLD$TLD$HH$D$@LHD$xD$DD$LD$PHL$(D$lHD$ 9D$lit$lHHHH@HH{8RCCHAHLLL$lLÅDELMcL9D$lLL$EE1H$HH$A99LEALDDLD$McT$A9Lt$ Hl$(Ld$XD|$<DD|$lH\$XHcHLHT$`D9<H$?EƄ$?#D9d$TT$TL$H$L$0H|$pH$0LH$0HH%Ht?G>H$;H|$pHsP`GPW6KH{IHEH$L,H{XLIHHE HP0:HHE HP0HHE HP0LI$ LP0ELIE LP0LIE LP0LIE LP0>LIE LP0LD$DLD$LLD$PHHE HP03HHE HP0HHE HP0OHHE HP0HDHE HP0WATUHSH0F$D$,F D$(FD$$FD$ FD$FD$F D$FD$FD$ ZHD$ HZHHH@LMA|$8AD$CHHD$HZHD$HZHHH@LMA|$8AD$CHHD$HZHD$HZHHH@LMA|$8CAD$CHHD$ HZHD$$HZHHH@LM<A|$8AD$CHHD$(HZHD$,HZHHH@LMA|$8AD$CHHH0H[]A\LI$ LP0 @LI$ LP0X@LI$ LP0@LI$ LP0@LI$ LP0Efffff.AUATUSHHH{DHcS@HCHs0D( D$Hcɋ,HDHHDHHHHHH@LMA|$8AD$CHHHHHH@LMA|$8AD$CHHHHHHH@HH}8tfECHHH[]A\A]DLI$ LP02@LI$ LP0_@HHE HP0EfUSHHHHH@HH}8^ECHHHHH@HHh}8BECHHHHHHHHHHHHHHHHHHHHHHHHHHHH[]fDHHE HP0@HHE HP0ffffff.AWAVAUATUSHH AH$ HvH$ HH$0H`HƄ$pH$0HHDŽ$1HDŽ$hƄ$qH$0H@HDŽ$8HDŽ$xHDŽ$HDŽ$H0H$0HDŽ$HxH$0HDŽ$0HDŽ$HDŽ$@HDŽ$HHHHDŽ$PHDŽ$XHDŽ$`HDŽ$hHDŽ$pH$ H$0H$ HDŽ$@DŽ$HXHVH$0H$11DŽ$HH$0H$0HH`H$ HHhH$ H$0H$ HsH$ HH$H`HƄ$H$HHDŽ$ 1HDŽ$Ƅ$H$H@HDŽ$HDŽ$HDŽ$HDŽ$HH$HDŽ$ HxH$HDŽ$HDŽ$ HDŽ$HDŽ$HHHDŽ$HDŽ$HDŽ$HDŽ$HDŽ$H$ H$H$ HDŽ$DŽ$HXHVH$H$11DŽ$HH$H$HH`H$ HH9H$ H$Hk HHHHH[H\$HHt$HHHHHHHHHH$HXHƄ$8 H$HDŽ$X1HDŽ$0 Ƅ$9 HDŽ$@ H$HHDŽ$H HT$(HHDŽ$P HDŽ$X HBHHH$HxH$HDŽ$HDŽ$XHDŽ$HDŽ$H@HDŽ$HDŽ$ HDŽ$(HDŽ$0HDŽ$8H$H$HDŽ$DŽ$HHDŽ$PHHXH$$ HHHt$HHHH1H88HIHH@IT$0HD$8L@H@HH9uL$p H$LHH$PH`HƄ$H$PHDŽ$1HDŽ$Ƅ$HDŽ$HBH$PHHDŽ$XHDŽ$HDŽ$HDŽ$HPH$PHxH$PHDŽ$PHDŽ$HDŽ$`HDŽ$hHHHDŽ$pHDŽ$xHDŽ$HDŽ$HDŽ$H$p H$PH$ HDŽ$`DŽ$HXHVH$PH$11DŽ$HH$PH$PHH`H$p HH9HU0H\$8L$ IHT$ H$PHH3I6LHƄ$ HIL;t$ uHE0H1HHH|$@HHƄ$ H|$@HHDŽ$@1HDŽ$Ƅ$!HD$@H@HD$HHDŽ$(HDŽ$0HDŽ$8HT@HD$@HDŽ$@HxH|$@HD$@HDŽ$@HHt$@H|$@HHH|$@Ht$ HH HD$@H|$@1HxHt$@H$ H$ H$ H$` $ H$ H$P H|$@HHa HD$8HT$@L$` AHHHT$HD$fH$P H$` HNH;OAHHDHHHHHH$` HHH@ H$` H$@ HH|$H$@ H$@ HH91@ItHtLHƄ$ HH0uʿHD$ H1HHHH$` H$P Ht$H|$ HHD$@H|$@1HxHt$@LLH$0 $ LH$0 H$` H$0 HH9H|$HLfH9fML$D$IG@IWXHD$HD$8HT$IWHHT$0HD$8AHHDHHHHHH|$HƄ$LHDŽ$1HDŽ$Ƅ$HDŽ$H$HT$(HDŽ$HDŽ$HDŽ$HHIH$HxH|$HDŽ$HDŽ$HDŽ$HDŽ$HDŽ$HDŽ$HDŽ$HDŽ$HDŽ$Ht$0H|$HDŽ$DŽ$HDŽ$D$Lt$1HHt$0H$ H|$8H$ H$ HH91fDItHtLHƄ$ HH0uʿHD$ H1HHHH$HDŽ$HDŽ$HDŽ$HH9H|$HDŽ$HH|$H$HT$(HHIHDŽ$HHHHHHDHHHHH$P HH9 H$` HH9SH$ H|$@HD$@HDŽ$@HD$PHH|$@HxH|$@HD$PHHHHH|$@HHD$@H@HD$HHT@HDŽ$@H$HDŽ$PHDŽ$HDŽ$`HH9H$PHDŽ$`HHHH$PH`HBH$PHHDŽ$XHPHDŽ$H$PHDŽ$HDŽ$XHDŽ$HH9'H$HDŽ$H@HH$HXH$HBHHHDŽ$XH$H$HDŽ$0HDŽ$HDŽ$@HH9TH$0HDŽ$@HHHH$0H`HBH$0HHDŽ$8H0HDŽ$H 1[]A\A]A^A_@HD$@H|$@Hxw f.HD$@H|$@Hxw wHD$@H|$@Hxw HD$@H|$@HxHGH$ HqGH$ HEGH$ HGH$ HGzH$ hH$0HHHHH$0H@HDŽ$8H0H$0H`HHGPWEGPWgH$0HHXH$0HkHH$0 HLH$P H$` H$ H|$@H$PH$H$H$0+H$@ HH$ HLgHHgHlIHHHH$H@IIXHHf H*H|$@HHHHHD$@H@HD$HHT@H|$@HHHHHGH$ H$PHHHHH$PH@HDŽ$XHPH$PH`LSGPWxH$PHHXH$PH|HHDHHH$HHHHH$H@HH$HXHHHGH$ H$HHHHH$H@HDŽ$HH$H`H0GPWxH$HHXH$H|HtzGH$ HtYGH$ Ht8GH$ GPW냋GPW뤋GPWŸHt8GH$ HH|$@HGPWHH3HHHHHHt:GOH$ =H|$@HHxh봋GPWHGPWgGPWGPWHHHtHHHtSHH[SHH[basic_string::_S_construct NULL not valid(Spalten == 1) && (Zeilen == 3)(ZeilenIndex >= 0) && (ZeilenIndex < Zeilen)(Spalten == 3) && (Zeilen == 3)AnzahlGitterpunkte == Max.x()*Max.y()*Max.z()Neue Grenzen fr die nchste Iteration:AICD-opt_remap - optimiert die Parameter fuer AICD-remapDieses Programm bestimmt einen quaderfoermigen Bereich so,dass bei einem waehlbaren Limit der Anisotropie der Stromdichtedie Isooberflaeche gerade diesen Bereich ausfuellt.Um dies zu erreichen wird AICD-remap mehrfach aufgerufen.Als Ergebnis erhaelt man somit direkt das output-file vonAufruf: AICD-opt_remap Anzahl limit output-file input-fileAnzahl: Anzahl der Gitterpunkte (s. AICD-remap)Limit: Grenzwert der Isooberflaeche (s. AICD-isosurface)H\$Hl$HLd$Ll$H(H9t9HtfI1I)LIIHht9LHHIuAHH\$Hl$Ld$Ll$ H(fDAEHt#AEMeBD%D11E1IHhwmatrix.hAICD-opt_remap.cppPunkte auf der IsooberflcheZ = X: von bis Y: von Z: von <= Isotropie <= <= Anisotropie <= <= X <= <= Y <= <= Z <= = * Grenzen:AICD-remap.Output: s. AICD-remapInput: s. AICD-remapInput-file: Output-file: ======================== . IterationAICD-remap 1 - AICD-remapExitcode: basic_string::substr========================== Keine weitere Iteration notwendig. 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ZfHNKP <$8L`t 0   @\xP (Ds <  ,PY #!"@$I mAICD-2.0.0/AICD-smooth_isosurface.cpp0000775000175000017500000011241611215743000016150 0ustar zehaozehao//#define LINUX //#define IRIX //#include "trace.h" #include "Tools.h" #include "matrix.h" #include #include #include #include "minmax.h" #include #include #include #include #include #include #include using namespace std ; /******************/ /* */ /* Klasse Minimax */ /* */ /******************/ const float Gross = float (1e38) ; class Minimax { private: float MinIso,MaxIso,MinAniso,MaxAniso ; float MinX,MaxX,MinY,MaxY,MinZ,MaxZ ; public: Minimax () : MinIso (Gross), MaxIso (-Gross), MinAniso (Gross), MaxAniso (-Gross), MinX (Gross), MaxX (-Gross), MinY (Gross), MaxY (-Gross), MinZ (Gross), MaxZ (-Gross) { } float NormOrt (int Ebene,float Wert) ; float RealOrt (int Ebene,float Wert) ; float NormIso (float Wert) ; float NormAniso (float Wert) ; float DiffX () { return (MaxX-MinX) ; } ; float DiffY () { return (MaxY-MinY) ; } ; float DiffZ () { return (MaxZ-MinZ) ; } ; void CheckGrenzen (const Minimax& MM) { CheckGrenzen (MM.MinIso,MM.MaxIso,MM.MinAniso,MM.MaxAniso,MM.MinX,MM.MaxX,MM.MinY,MM.MaxY,MM.MinZ,MM.MaxZ) ; } void CheckGrenzen (float aMinIso,float aMaxIso,float aMinAniso,float aMaxAniso,float aMinX,float aMaxX,float aMinY,float aMaxY,float aMinZ,float aMaxZ) ; friend ostream& operator << (ostream& OutStream, const Minimax& MM) ; friend istream& operator >> (istream& InStream, Minimax& MM) ; } ; void Minimax::CheckGrenzen (float aMinIso,float aMaxIso,float aMinAniso,float aMaxAniso,float aMinX,float aMaxX,float aMinY,float aMaxY,float aMinZ,float aMaxZ) { if (MinIso > aMinIso) MinIso = aMinIso ; if (MaxIso < aMaxIso) MaxIso = aMaxIso ; if (MinAniso > aMinAniso) MinAniso = aMinAniso ; if (MaxAniso < aMaxAniso) MaxAniso = aMaxAniso ; if (MinX > aMinX) MinX = aMinX ; if (MaxX < aMaxX) MaxX = aMaxX ; if (MinY > aMinY) MinY = aMinY ; if (MaxY < aMaxY) MaxY = aMaxY ; if (MinZ > aMinZ) MinZ = aMinZ ; if (MaxZ < aMaxZ) MaxZ = aMaxZ ; } float Minimax::NormIso (float Wert) { if (MaxIso == MinIso) return (0) ; else { float Ergebnis = (Wert-MinIso)/(MaxIso-MinIso) ; if (Ergebnis < 0) Ergebnis = 0 ; if (Ergebnis > 1) Ergebnis = 1 ; return (Ergebnis) ; } } float Minimax::NormAniso (float Wert) { if (MaxAniso == MinAniso) return (0) ; else { float Ergebnis = ((Wert)-(MinAniso))/(MaxAniso-MinAniso) ; if (Ergebnis < 0) Ergebnis = 0 ; if (Ergebnis > 1) Ergebnis = 1 ; return (Ergebnis) ; //return ((Wert-MinAniso)/(MaxAniso-MinAniso)) ; } } float Minimax::NormOrt (int Ebene,float Wert) { float Ergebnis ; switch (Ebene) { case 0: { Ergebnis = (Wert-MinX)/(MaxX-MinX) ; break ; } ; case 1: { Ergebnis = (Wert-MinY)/(MaxY-MinY) ; break ; } ; case 2: { Ergebnis = (Wert-MinZ)/(MaxZ-MinZ) ; break ; } ; } if (Ergebnis < 0) Ergebnis = 0 ; if (Ergebnis > 1) Ergebnis = 1 ; return (Ergebnis) ; } float Minimax::RealOrt (int Ebene,float Wert) { float Ergebnis ; if (Wert < 0) Wert = 0 ; if (Wert > 1) Wert = 1 ; switch (Ebene) { case 0: { Ergebnis = Wert*(MaxX-MinX)+MinX ; break ; } ; case 1: { Ergebnis = Wert*(MaxY-MinY)+MinY ; break ; } ; case 2: { Ergebnis = Wert*(MaxZ-MinZ)+MinZ ; break ; } ; } return (Ergebnis) ; } ostream& operator << (ostream& OutStream, const Minimax& MM) { OutStream << MM.MinIso << " <= Isotropie <= " << MM.MaxIso << endl << MM.MinAniso << " <= Anisotropie <= " << MM.MaxAniso << endl << MM.MinX << " <= X <= " << MM.MaxX << endl << MM.MinY << " <= Y <= " << MM.MaxY << endl << MM.MinZ << " <= Z <= " << MM.MaxZ << endl ; return (OutStream) ; } istream& operator >> (istream& InStream, Minimax& MM) { string Dummy ; InStream >> MM.MinIso >> Dummy >> Dummy >> Dummy >> MM.MaxIso >> MM.MinAniso >> Dummy >> Dummy >> Dummy >> MM.MaxAniso >> MM.MinX >> Dummy >> Dummy >> Dummy >> MM.MaxX >> MM.MinY >> Dummy >> Dummy >> Dummy >> MM.MaxY >> MM.MinZ >> Dummy >> Dummy >> Dummy >> MM.MaxZ ; return (InStream) ; } /******************/ /* */ /* Klasse Dreieck */ /* */ /******************/ class Dreieck { private: Matrix A,B,C ; float *AN,*BN,*CN ; Matrix DreiecksNormale ; public: Dreieck () : A(Null,1,3), B(Null,1,3), C(Null,1,3), AN(0), BN(0), CN(0), DreiecksNormale(Null,1,3) {} ; Dreieck (Matrix a, Matrix b, Matrix c, float* an, float* bn, float* cn) : A(a), B(b), C(c), AN(an), BN(bn), CN(cn) { DreiecksNormale = (A-b).KreuzProdukt (A-C) ; DreiecksNormale /= DreiecksNormale.Laenge () ; if (( ((DreiecksNormale.SkalarProdukt (Matrix (AN,1,3))) >= 0 ? 1 : 0) + ((DreiecksNormale.SkalarProdukt (Matrix (BN,1,3))) >= 0 ? 1 : 0) + ((DreiecksNormale.SkalarProdukt (Matrix (CN,1,3))) >= 0 ? 1 : 0) ) < 2 ) { DreiecksNormale = -DreiecksNormale ; } } Matrix GetNormale () const { return (DreiecksNormale) ; } ; // bool operator == (const Dreieck& D) { return (A == D.A && B == D.B && C == D.C) ; } ; // bool operator < (const Dreieck& D) { return (A.x() < D.A.x()) ; } ; friend ostream& operator << (ostream& OutStream, const Dreieck& D) ; } ; ostream& operator << (ostream& OutStream, const Dreieck& D) { // ein Bohr in Angstrm: float Bohr = float (0.529177249) ; // Dreieck nur ausgeben, wenn es nicht degeneriert ist! ostringstream TestA, TestB, TestC, TestAN, TestBN, TestCN ; TestA << '<' << setprecision (5) << D.A.x()*Bohr << ',' << setprecision (5) << D.A.y()*Bohr << ',' << setprecision (5) << D.A.z()*Bohr << '>'; TestB << '<' << setprecision (5) << D.B.x()*Bohr << ',' << setprecision (5) << D.B.y()*Bohr << ',' << setprecision (5) << D.B.z()*Bohr << '>' ; TestC << '<' << setprecision (5) << D.C.x()*Bohr << ',' << setprecision (5) << D.C.y()*Bohr << ',' << setprecision (5) << D.C.z()*Bohr << '>' ; Matrix NormA (D.AN,1,3) ; Matrix NormB (D.BN,1,3) ; Matrix NormC (D.CN,1,3) ; TestAN << '<' << setprecision (5) << NormA.x() << ',' << setprecision (5) << NormA.y() << ',' << setprecision (5) << NormA.z() << '>' ; TestBN << '<' << setprecision (5) << NormB.x() << ',' << setprecision (5) << NormB.y() << ',' << setprecision (5) << NormB.z() << '>' ; TestCN << '<' << setprecision (5) << NormC.x() << ',' << setprecision (5) << NormC.y() << ',' << setprecision (5) << NormC.z() << '>' ; string SA (TestA.str ()) ; string SB (TestB.str ()) ; string SC (TestC.str ()) ; string SAN (TestAN.str ()) ; string SBN (TestBN.str ()) ; string SCN (TestCN.str ()) ; if ((!(SA == SB)) && (!(SB == SC)) && (!(SA == SC))) { // OutStream << " triangle { " << TestA.str() << ',' << TestB.str() << ',' << TestC.str() << " }" << endl ; OutStream << " smooth_triangle { " << SA << ',' << SAN << ',' << SB << ',' << SBN << ',' << SC << ',' << SCN << " }" << endl ; } else { cout << "Entartetes Dreieck: " << TestA.str() << ',' << TestB.str() << ',' << TestC.str() << endl ; } // OutStream << " triangle { <" << setprecision (5) << D.A.x()*Bohr << ',' << setprecision (5) << D.A.y()*Bohr << ',' << setprecision (5) << D.A.z()*Bohr // << ">,<" << setprecision (5) << D.B.x()*Bohr << ',' << setprecision (5) << D.B.y()*Bohr << ',' << setprecision (5) << D.B.z()*Bohr // << ">,<" << setprecision (5) << D.C.x()*Bohr << ',' << setprecision (5) << D.C.y()*Bohr << ',' << setprecision (5) << D.C.z()*Bohr // << "> }" << endl ; return (OutStream) ; } /****************/ /* */ /* Klasse Pfeil */ /* */ /****************/ enum PfeilEnumTyp { A_konstant, B_konstant } ; class Pfeil { private: Matrix A,B ; PfeilEnumTyp FesterPunkt ; public: Pfeil () : A(Null,1,3), B(Null,1,3), FesterPunkt (A_konstant) {} ; Pfeil (Matrix a, Matrix b, PfeilEnumTyp aFesterPunkt) : A(a), B(b), FesterPunkt (aFesterPunkt) {} Pfeil& operator /= (const float Divisor) { if (FesterPunkt == A_konstant) { B = A + (B-A)/Divisor ; } else { A = B - (B-A)/Divisor ; } return (*this) ; } ; float Laenge () { return ((B-A).Laenge ()) ; } ; bool operator == (const Pfeil& P) { return (A == P.A && B == P.B && FesterPunkt == P.FesterPunkt) ; } ; bool operator < (const Pfeil& P) { return (A.x() < P.A.x()) ; } ; friend ostream& operator << (ostream& OutStream, const Pfeil& P) ; } ; ostream& operator << (ostream& OutStream, const Pfeil& P) { // ein Bohr in Angstrm: const float Bohr = float (0.529177249) ; const float Pfeilspitzenlaenge = float (0.166666) ; Matrix Mittelpunkt (Null,1,3) ; Matrix Differenz (Null,1,3) ; Differenz = P.B-P.A ; float Schaftlaenge = Differenz.Laenge() - Pfeilspitzenlaenge ; if (Schaftlaenge < 0) Schaftlaenge = Differenz.Laenge()*0.01 ; Mittelpunkt = P.A + Differenz/Differenz.Laenge()*Schaftlaenge ; if ((Mittelpunkt-P.A).SkalarProdukt(P.B-Mittelpunkt) < 0) OutStream << "Hier stimmt was nicht: " << (Mittelpunkt-P.A).SkalarProdukt(P.B-Mittelpunkt) << endl << Mittelpunkt-P.A << "L: " << (Mittelpunkt-P.A).Laenge () << endl << P.B-Mittelpunkt << "L: " << (P.B-Mittelpunkt).Laenge () << endl << "Differenz: " << Differenz << "L: " << Differenz.Laenge () << endl << "P.A: " << P.A << "L: " << P.A.Laenge () << endl << "P.B: " << P.B << "L: " << P.B.Laenge () << endl << "Schaftlnge: " << Schaftlaenge << " Pfeilspitzenlaenge: " << Pfeilspitzenlaenge << endl ; if ((Mittelpunkt != P.A) && (Mittelpunkt != P.B)) { ostringstream TestA, TestB, TestC ; TestA << '<' << setprecision (5) << P.A.x()*Bohr << ',' << setprecision (5) << P.A.y()*Bohr << ',' << setprecision (5) << P.A.z()*Bohr << ">" ; TestB << '<' << setprecision (5) << Mittelpunkt.x()*Bohr << ',' << setprecision (5) << Mittelpunkt.y()*Bohr << ',' << setprecision (5) << Mittelpunkt.z()*Bohr << ">" ; TestC << '<' << setprecision (5) << P.B.x()*Bohr << ',' << setprecision (5) << P.B.y()*Bohr << ',' << setprecision (5) << P.B.z()*Bohr << ">" ; string SA (TestA.str ()) ; string SB (TestB.str ()) ; string SC (TestC.str ()) ; if ((!(SA == SB)) && (!(SB == SC)) && ((P.A-Mittelpunkt).Laenge() >= 2e-4)) { OutStream << " cylinder { " << SA.c_str() << "," << SB.c_str() << ",0.0104 pigment { Green }}" << " cone { " << TestB.str().c_str() << ",0.0208," << TestC.str().c_str() << ",0 pigment { Red }}" << " // Lnge: " << (P.A-Mittelpunkt).Laenge () // Debug!!! << endl ; } else { if (SA == SB) { cout << "Entarteter Zylinder: " << SA.c_str() << ',' << SB.c_str() << endl ; } if (SB == SC) { cout << "Entarteter Kegel: " << SB.c_str() << ',' << SC.c_str() << endl ; } } } return (OutStream) ; } /*******************/ /* */ /* Klasse KartNetz */ /* */ /*******************/ typedef vector TDreiecke ; typedef list TPfeile ; enum IsooberflaechenArt { ICD,Aniso,AntiSymmAniso,FullAniso,Iso } ; class KartNetz { private: Minimax Grenzen ; float* Daten ; int AnzahlGitterpunkte ; Matrix Max ; public: KartNetz () : AnzahlGitterpunkte (0), Daten (0), Max (Null,1,3) {} ; KartNetz (istream& InStream) ; ~KartNetz () ; void ParameterAusgabe (ostream& OutStream) const ; void SchreibePov (ostream& OutStream, float AnisotropieLimit, Matrix Magnetfeld, IsooberflaechenArt IOArt) ; float* At (int x,int y,int z) ; inline float RealWert (int Koordinate, int Wert) ; } ; KartNetz::KartNetz (istream& InStream) : AnzahlGitterpunkte (0), Max (Null,1,3) { string Dummy ; InStream >> Dummy >> AnzahlGitterpunkte >> Dummy >> *Max[0] >> Dummy >> *Max[1] >> Dummy >> *Max[2] >> Dummy >> Grenzen ; InStream.ignore (1) ; // cout << "Streampos: " << InStream.tellg () << endl ; assert (AnzahlGitterpunkte == Max.x()*Max.y()*Max.z()) ; Daten = new float [AnzahlGitterpunkte*9] ; InStream.read ((char *) Daten,sizeof (float)*9*AnzahlGitterpunkte) ; /* for (int Index = 0; Index < 10; Index++) { for (int Index2 = 0; Index2 < 9; Index2++) cout << Daten[Index*9+Index2] << " " ; cout << endl ; } */ } KartNetz::~KartNetz () { delete [] Daten ; } inline float KartNetz::RealWert (int Koordinate, int Wert) { return (Grenzen.RealOrt (Koordinate,float (Wert) / (*Max[Koordinate]-1))) ; } float* KartNetz::At (int x,int y,int z) { return (&Daten[((z*Max.y()+y)*Max.x()+x)*9]) ; } void KartNetz::ParameterAusgabe (ostream& OutStream) const { OutStream << AnzahlGitterpunkte << " = " << *Max[0] << " * " << *Max[1] << " * " << *Max[2] << endl << "Grenzen:" << endl << Grenzen << endl ; } class DreieckInfo { private: int DreieckNr ; int EckenNr ; public: DreieckInfo () : DreieckNr (-1), EckenNr (-1) {} ; DreieckInfo (int dreiecknr, int eckennr) : DreieckNr (dreiecknr), EckenNr (eckennr) {} ; int GetDreieckNr () const { return (DreieckNr) ; } ; int GetEckenNr () const { return (EckenNr) ; } ; } ; typedef vector TDreieckInfos ; class NormalenInfo { private: float* Normale ; TDreieckInfos* AngrenzendeDreiecke ; public: NormalenInfo () ; NormalenInfo (const NormalenInfo& Original) ; NormalenInfo (float* normale) ; ~NormalenInfo () ; NormalenInfo& operator = (const NormalenInfo& Original) ; void push_back (const DreieckInfo& dreieckinfo) const { (*AngrenzendeDreiecke).push_back (dreieckinfo) ; } ; void NeuBerechnen (TDreiecke DreieckVektor) const ; int Dreiecke () const { return ((*AngrenzendeDreiecke).size ()) ; } ; // bool operator == (const NormalenInfo& NI) { return (Normale == NI.Normale) ; } ; // bool operator < (const NormalenInfo& NI) { return (Normale < NI.Normale) ; } ; friend bool operator < (const NormalenInfo NI1, const NormalenInfo NI2) ; } ; void NormalenInfo::NeuBerechnen (TDreiecke DreieckVektor) const { Matrix NormalenSumme (Null,1,3) ; for (TDreieckInfos::iterator Index = (*AngrenzendeDreiecke).begin (); Index != (*AngrenzendeDreiecke).end (); ++Index) { NormalenSumme += (DreieckVektor[(*Index).GetDreieckNr ()]).GetNormale() ; } NormalenSumme /= NormalenSumme.Laenge() ; Normale[0] = NormalenSumme.x() ; Normale[1] = NormalenSumme.y() ; Normale[2] = NormalenSumme.z() ; } NormalenInfo::NormalenInfo () : Normale (0) { AngrenzendeDreiecke = new TDreieckInfos ; } NormalenInfo::NormalenInfo (const NormalenInfo& Original) : Normale (Original.Normale) { AngrenzendeDreiecke = new TDreieckInfos (*Original.AngrenzendeDreiecke) ; } NormalenInfo::NormalenInfo (float* normale) : Normale (normale) { AngrenzendeDreiecke = new TDreieckInfos ; } NormalenInfo::~NormalenInfo () { if (AngrenzendeDreiecke) delete AngrenzendeDreiecke ; } NormalenInfo& NormalenInfo::operator = (const NormalenInfo& Original) { if (this != &Original) { delete AngrenzendeDreiecke ; Normale = Original.Normale ; AngrenzendeDreiecke = new TDreieckInfos (*Original.AngrenzendeDreiecke) ; } return (*this) ; } bool operator < (const NormalenInfo NI1, const NormalenInfo NI2) { return (NI1.Normale < NI2.Normale) ; } ; typedef less Sortierung ; typedef set TNormalenInfos ; void KartNetz::SchreibePov (ostream& OutStream, float AnisotropieLimit, Matrix Magnetfeld, IsooberflaechenArt IOArt) { TDreiecke Dreiecke ; TPfeile Pfeile ; bool* Innerhalb = new bool [AnzahlGitterpunkte] ; bool* Oberflaeche = new bool [AnzahlGitterpunkte] ; float* Anisotropie = new float [AnzahlGitterpunkte] ; // ber Daten iterieren bool* InnerhalbAkt = Innerhalb ; float* AnisotropieAkt = Anisotropie ; { for (int Z = 0; Z < Max.z(); ++Z) { for (int Y = 0; Y < Max.y(); ++Y) { for (int X = 0; X < Max.x(); ++X) { // Anisotropie berechnen Matrix CurMatrix (At(X,Y,Z),3,3) ; switch (IOArt) { case Aniso: { *AnisotropieAkt = CurMatrix.Anisotropie () ; break ; } ; case AntiSymmAniso: { *AnisotropieAkt = CurMatrix.AntisymmetricAnisotropy () ; break ; } ; case FullAniso: { *AnisotropieAkt = CurMatrix.FullAnisotropy () ; break ; } ; case Iso: { *AnisotropieAkt = abs (CurMatrix.Isotropie ()) ; break ; } ; case ICD: { *AnisotropieAkt = (CurMatrix*Magnetfeld).Laenge () ; break ; } ; } *InnerhalbAkt++ = *AnisotropieAkt++ >= AnisotropieLimit ; } } } } cout << "Punkte auf der Isooberflche" << endl ; // ber Innerhalb iterieren Minimax BildGrenzen ; InnerhalbAkt = Innerhalb ; bool* OberflaecheAkt = Oberflaeche ; { for (int Z = 0; Z < Max.z(); ++Z) { cout << "Z = " << Z << endl ; int minusZ = Max.y()*Max.x() ; if (Z == 0) minusZ = 0 ; int plusZ = Max.y()*Max.x() ; if (Z == Max.z()-1) plusZ = 0 ; for (int Y = 0; Y < Max.y(); ++Y) { int minusY = Max.x() ; if (Y == 0) minusY = 0 ; int plusY = Max.x() ; if (Y == Max.y()-1) plusY = 0 ; for (int X = 0; X < Max.x(); ++X) { int minusX = 1 ; if (X == 0) minusX = 0 ; int plusX = 1 ; if (X == Max.x()-1) plusX = 0 ; // Testen, ob der Punkt innerhalb ist und nicht nur Nachbarn hat, die innerhalb sind *OberflaecheAkt++ = (*InnerhalbAkt && !( *(InnerhalbAkt+plusX) && *(InnerhalbAkt-minusX) && *(InnerhalbAkt+plusY) && *(InnerhalbAkt-minusY) && *(InnerhalbAkt+plusZ) && *(InnerhalbAkt-minusZ) )) ; ++InnerhalbAkt ; if (*(OberflaecheAkt-1)) { cout << '#' ; } else cout << ((*(InnerhalbAkt-1))? 'o' : '.') ; } cout << endl ; } cout << endl ; } } // Koordinaten so verschieben, da der Treppcheneffekt minimiert wird int PfeilHinein = 0 ; int PfeilHeraus = 0 ; float* Orte = new float [3*AnzahlGitterpunkte] ; float* PunktNormalen = new float [3*AnzahlGitterpunkte] ; int Inkremente [6] ; float Step [3] = {Grenzen.DiffX () / Max.x(),Grenzen.DiffY () / Max.y(),Grenzen.DiffZ () / Max.z()} ; // ber Oberflaeche iterieren AnisotropieAkt = Anisotropie ; InnerhalbAkt = Innerhalb ; OberflaecheAkt = Oberflaeche ; float* OrteAkt = Orte ; float* PunktNormalenAkt = PunktNormalen ; { for (int Z = 0; Z < Max.z(); ++Z) { Inkremente[4] = -Max.y()*Max.x() ; if (Z == 0) Inkremente[4] = 0 ; Inkremente[5] = Max.y()*Max.x() ; if (Z == Max.z()-1) Inkremente[5] = 0 ; for (int Y = 0; Y < Max.y(); ++Y) { Inkremente[2] = -Max.x() ; if (Y == 0) Inkremente[2] = 0 ; Inkremente[3] = Max.x() ; if (Y == Max.y()-1) Inkremente[3] = 0 ; for (int X = 0; X < Max.x(); ++X) { if (*OberflaecheAkt++) { Inkremente[0] = -1 ; if (X == 0) Inkremente[0] = 0 ; Inkremente[1] = 1 ; if (X == Max.x()-1) Inkremente[1] = 0 ; // testen, ob Nachbarpunkt auerhalb liegt, dann die Differenz der Anisotropie merken float MinDifferenz [3] = {Gross,Gross,Gross} ; int MinInkIndex ; { for (int Index = 0; Index < 6; ++Index) if (!(*(InnerhalbAkt + Inkremente[Index]))) { float AktDiff = *AnisotropieAkt - *(AnisotropieAkt + Inkremente[Index]) ; if (AktDiff < abs(MinDifferenz[Index >> 1])) { MinDifferenz[Index >> 1] = AktDiff ; if ((Index & 1) == 0) MinDifferenz[Index >> 1] = -AktDiff ; MinInkIndex = Index ; } } } // Ort ermitteln OrteAkt [0] = RealWert (0,X) ; OrteAkt [1] = RealWert (1,Y) ; OrteAkt [2] = RealWert (2,Z) ; // Differenz der Anisotropie vom Limit im Verhltnis zum geringsten Anisotropieabstand // zwischen diesem Punkt und einem Nachbarn float DiffZumLimit [3] = { (*AnisotropieAkt - AnisotropieLimit) / MinDifferenz[0] * Step[0], (*AnisotropieAkt - AnisotropieLimit) / MinDifferenz[1] * Step[1], (*AnisotropieAkt - AnisotropieLimit) / MinDifferenz[2] * Step[2] } ; // Zhlen, in wievielen Raumkoordinaten eine Verschiebung mglich ist int AnzahlRichtungen = 0 ; { for (int Index = 0; Index < 3; ++Index) if (MinDifferenz[Index] != Gross) ++AnzahlRichtungen ; } assert (AnzahlRichtungen > 0) ; // Verschiebungsvektor berechnen float VerschiebungsVektor [3] = {0.0,0.0,0.0} ; switch (AnzahlRichtungen) { case 1: { int Index = MinInkIndex >> 1 ; VerschiebungsVektor [Index] = DiffZumLimit [Index] ; // if ((MinInkIndex & 1) == 0) VerschiebungsVektor[Index] = -VerschiebungsVektor[Index] ; break ; } case 2: { if (MinDifferenz[0] == Gross) { float Faktor = DiffZumLimit[1]*DiffZumLimit[2]/(sqr (DiffZumLimit[1]) + sqr (DiffZumLimit[2])) ; VerschiebungsVektor [1] = DiffZumLimit[2] * Faktor ; VerschiebungsVektor [2] = DiffZumLimit[1] * Faktor ; } else if (MinDifferenz[1] == Gross) { float Faktor = DiffZumLimit[0]*DiffZumLimit[2]/(sqr (DiffZumLimit[0]) + sqr (DiffZumLimit[2])) ; VerschiebungsVektor [0] = DiffZumLimit[2] * Faktor ; VerschiebungsVektor [2] = DiffZumLimit[0] * Faktor ; } else { float Faktor = DiffZumLimit[0]*DiffZumLimit[1]/(sqr (DiffZumLimit[0]) + sqr (DiffZumLimit[1])) ; VerschiebungsVektor [0] = DiffZumLimit[1] * Faktor ; VerschiebungsVektor [1] = DiffZumLimit[0] * Faktor ; } break ; } case 3: { VerschiebungsVektor [0] = DiffZumLimit[2]*DiffZumLimit[1] ; VerschiebungsVektor [1] = DiffZumLimit[0]*DiffZumLimit[2] ; VerschiebungsVektor [2] = DiffZumLimit[1]*DiffZumLimit[0] ; float Faktor = DiffZumLimit[0]*DiffZumLimit[1]*DiffZumLimit[2] / (sqr (VerschiebungsVektor[0]) + sqr (VerschiebungsVektor[1]) + sqr (VerschiebungsVektor[2])) ; for (int Index = 0; Index < 3; ++Index) VerschiebungsVektor[Index] *= Faktor ; break ; } } // Verschiebung durchfhren { for (int Index = 0; Index < 3; ++Index) OrteAkt[Index] += VerschiebungsVektor[Index] ; } // Verschiebungsvektor als Normale merken { float Normalisierung = sqrt (sqr (VerschiebungsVektor[0]) + sqr (VerschiebungsVektor[1]) + sqr (VerschiebungsVektor[2])) ; for (int Index = 0; Index < 3; ++Index) PunktNormalenAkt[Index] = VerschiebungsVektor[Index] / Normalisierung ; } // Pfeil generieren Matrix CurMatrix (At(X,Y,Z)) ; Matrix Origin (&OrteAkt[0],1,3) ; // so ist es richtig: Matrix Pfeilrichtung (CurMatrix*Magnetfeld) ; // nur Debugging: (Anfang) // Matrix Pfeilrichtung (&PunktNormalenAkt[0],1,3) ; // nur Debugging! (Ende) // Mindestgre fr Pfeile: 2e-4, da mit einer Genauigkeit von // 1e-4 ausgegeben wird (es sei denn, die Koordinaten bersteigen einen // Wert von 10). Falls ein Pfeil 2e-4 lang ist, kann selbst // im ungnstigsten Fall durch Rundungsfehler nicht die Pfeillnge auf // Null schrumpfen. // // komischerweise funktioniert die Abfrage quasi berhaupt nicht. // Es werden Pfeile durchgelassen, die zu klein sind. // Deshalb wird bei der Ausgabe der Pfeil noch einmal geprft. // // Mglicher Grund: Umrechnung von Bohr in Angstrom ?!? if (Pfeilrichtung.Laenge() >= 2e-4) { Matrix VerschiebungTemp (VerschiebungsVektor,1,3) ; if (VerschiebungTemp.SkalarProdukt (Pfeilrichtung) < 0.0) { Pfeile.push_back (Pfeil (Origin-Pfeilrichtung,Origin,B_konstant)) ; ++PfeilHinein ; } else { Pfeile.push_back (Pfeil (Origin,Origin+Pfeilrichtung,A_konstant)) ; ++PfeilHeraus ; } } else { /* cerr << "Hoppla! Dieser Pfeil ist wohl zu kurz geraten." << endl ; cerr << Origin << endl ; cerr << Origin+Pfeilrichtung << endl ; cerr << Pfeilrichtung << endl ; cerr << Pfeilrichtung.Laenge() << endl ; // Debug */ } // Bildgrenzen ermitteln BildGrenzen.CheckGrenzen (0,0,AnisotropieLimit,AnisotropieLimit,OrteAkt[0],OrteAkt[0],OrteAkt[1],OrteAkt[1],OrteAkt[2],OrteAkt[2]) ; } ++InnerhalbAkt ; ++AnisotropieAkt ; OrteAkt += 3 ; PunktNormalenAkt += 3 ; } } } } cerr << "Es wurden " << PfeilHinein+PfeilHeraus << " Pfeile generiert." << endl << "Davon zeigen " << PfeilHinein << " in die Isooberflche hinein (" << float (PfeilHinein)/(PfeilHinein+PfeilHeraus)*100 << "%)." << endl ; float MittelPfeilLaenge = 0 ; { for (TPfeile::iterator Index = Pfeile.begin(); Index != Pfeile.end(); ++Index) MittelPfeilLaenge += (*Index).Laenge () ; } MittelPfeilLaenge /= (PfeilHinein+PfeilHeraus) ; cerr << endl << "Mittelwert der Pfeillnge: " << MittelPfeilLaenge << endl ; MittelPfeilLaenge /= float (0.626) ; { for (TPfeile::iterator Index = Pfeile.begin(); Index != Pfeile.end(); ++Index) (*Index) /= MittelPfeilLaenge ; } // Pfeilstatistik erstellen und ausgeben float PfeilSumme = 0 ; int Pfeilstatistik [12] = {0,0,0,0,0 ,0,0,0,0,0 ,0,0} ; { for (TPfeile::iterator Index = Pfeile.begin(); Index != Pfeile.end(); ++Index) { float Laenge = (*Index).Laenge () ; if (Laenge < 0) ++Pfeilstatistik[0] ; else if (Laenge > 1) ++Pfeilstatistik[11] ; else ++Pfeilstatistik[int (Laenge*10)+1] ; PfeilSumme += Laenge ; } } cerr << "Pfeilstatistik:" << endl ; for (int intIndex = 0; intIndex < 12; ++intIndex) cerr << Pfeilstatistik[intIndex] << " " ; cerr << endl << "Dreiecke werden generiert. Bitte warten." << endl ; // set mit den Normalen und Dreiecksdaten anlegen TNormalenInfos NormalenInfos ; // ber Oberflaeche iterieren OberflaecheAkt = Oberflaeche ; { for (int Z = 0; Z < Max.z(); ++Z) { for (int Y = 0; Y < Max.y(); ++Y) { for (int X = 0; X < Max.x(); ++X) if (*OberflaecheAkt++) { // Koordinaten und Anzahl der Nachbarn bestimmen Matrix Origin (&Orte[((Z*Max.y()+Y)*Max.x()+X)*3],1,3) ; float* OriginNormale (&PunktNormalen[((Z*Max.y()+Y)*Max.x()+X)*3]) ; for (int zz = max(Z-1,0); zz < min(Z+2,Max.z()); zz++) { for (int yy = max(Y-1,0); yy < min(Y+2,Max.y()); yy++) { for (int xx = max(X-1,0); xx < min(X+2,Max.x()); xx++) { // Nur die Punkte beachten, die auch auf der Oberflche sind if (((zz != Z) || (yy != Y) || (xx != X)) && (Oberflaeche[(zz*Max.y()+yy)*Max.x()+xx])) { Matrix Nachbar1 (&Orte[((zz*Max.y()+yy)*Max.x()+xx)*3],1,3) ; float* Nachbar1Normale (&PunktNormalen[((zz*Max.y()+yy)*Max.x()+xx)*3]) ; for (int zzz = zz; zzz < min(Z+2,Max.z()); zzz++) { for (int yyy = (zzz==zz?yy:max(Y-1,0)); yyy < min(Y+2,Max.y()); yyy++) { for (int xxx = ((zzz==zz)&&(yyy==yy)?xx:max(X-1,0)); xxx < min(X+2,Max.x()); xxx++) { if (((zzz != zz) || (yyy != yy) || (xxx != xx)) && ((zzz != Z) || (yyy != Y) || (xxx != X)) && (Oberflaeche[(zzz*Max.y()+yyy)*Max.x()+xxx])) { if ((abs(zzz-zz) < 2) && (abs(yyy-yy) < 2) && (abs(xxx-xx) < 2)) { Matrix Nachbar2 (&Orte[((zzz*Max.y()+yyy)*Max.x()+xxx)*3],1,3) ; float* Nachbar2Normale (&PunktNormalen[((zzz*Max.y()+yyy)*Max.x()+xxx)*3]) ; // cout << "Dreieck Nummer: " << Dreiecke.size() +1 << '\015' ; cout.flush () ; TNormalenInfos::iterator Position ; NormalenInfo NI (OriginNormale) ; if ((Position = NormalenInfos.find (NI)) == NormalenInfos.end()) { Position = (NormalenInfos.insert (NI)).first ; } ; (*Position).push_back (DreieckInfo (Dreiecke.size(),0)) ; NormalenInfo NI1 (Nachbar1Normale) ; if ((Position = NormalenInfos.find (NI1)) == NormalenInfos.end()) { Position = (NormalenInfos.insert (NI1)).first ; } ; (*Position).push_back (DreieckInfo (Dreiecke.size(),1)) ; NormalenInfo NI2 (Nachbar2Normale) ; if ((Position = NormalenInfos.find (NI2)) == NormalenInfos.end()) { Position = (NormalenInfos.insert (NI2)).first ; } ; (*Position).push_back (DreieckInfo (Dreiecke.size(),2)) ; Dreiecke.push_back (Dreieck (Origin,Nachbar1,Nachbar2,OriginNormale,Nachbar1Normale,Nachbar2Normale)) ; /* cout << "Dreieck Nummer: " << Dreiecke.size() ; cout << " Normale Nummer: " << NormalenInfos.size () ; cout << " Pos: " << (*Position).Dreiecke () ; cout << " NI: " << NI.Dreiecke () ; cout << " NI1: " << NI1.Dreiecke () ; cout << " NI2: " << NI2.Dreiecke () << endl ; */ } } } } } } } } } *(OberflaecheAkt-1) = false ; } } } } // Normalen neu berechnen cout << "Neuberechnen der Normalen. Bitte warten." << endl ; int ProzentZlr = NormalenInfos.size()/100 ; int ProzentZahl = 0 ; int NochZuBearbeiten = NormalenInfos.size() - ProzentZlr ; { for (TNormalenInfos::iterator NI = NormalenInfos.begin(); NI != NormalenInfos.end(); ++NI) { (*NI).NeuBerechnen (Dreiecke) ; if (--ProzentZlr == 0) { cout << char (13) << ++ProzentZahl << " %" ; cout.flush () ; ProzentZlr = NochZuBearbeiten/(100-(ProzentZahl==100 ? 99 : ProzentZahl)) ; NochZuBearbeiten -= ProzentZlr ; } } } cout << endl ; cerr << "Povray-input wird geschrieben. Bitte warten." << endl ; // Legende schreiben OutStream << "#declare Legende=" << endl << "union" << endl << "{ cylinder { < 0,0.1,0 >,< 0.44096,0.1,0 >,0.0304 pigment { Green }}" << endl << " cone { < 0.44096,0.1,0 >,0.0608,< 0.52918,0.1,0 >,0 pigment { Red }}" << endl << " text" << endl << " { ttf \"timrom.ttf\" \"entspricht " << MittelPfeilLaenge << "\" 1, 0" << endl << " pigment { color Black }" << endl << " scale 0.33" << endl << " translate < 0.7,0,0 >" << endl << " }" << endl << "}" << endl ; OutStream << "#declare Isooberflaeche =" << endl << "mesh" << endl << '{' ; // Alle Dreiecke ausgeben { for (TDreiecke::iterator Index3eck = Dreiecke.begin(); Index3eck != Dreiecke.end (); ++Index3eck) OutStream << *Index3eck ; } OutStream << '}' << endl << endl ; OutStream << "#declare Pfeile =" << endl << "union" << endl << '{' ; // Alle Pfeile ausgeben { for (TPfeile::iterator Index = Pfeile.begin(); Index != Pfeile.end (); ++Index) OutStream << *Index ; } OutStream << '}' << endl ; // Bildgrenzen ausgeben: cout << "Bildgrenzen:" << endl << BildGrenzen << endl ; // Speicher freigeben delete [] Innerhalb ; delete [] Oberflaeche ; delete [] Anisotropie ; delete [] Orte ; } /**********************/ /* */ /* globale Funktionen */ /* */ /**********************/ void Hilfe () { cout << endl << "AICD-smooth_isosurface - Erzeugung eines input-files fuer POV-Ray zur" << endl << " Visualisierung der Stromdichte" << endl << endl << "Dieses Programm generiert aus dem Output von AICD-remap ein" << endl << "include-file, das die Informationen fuer eine Isooberflaeche" << endl << "und fuer die sich auf dieser Oberflaeche befindenden Stromdichte-" << endl << "vektoren enthaelt." << endl << endl << "Die Isooberflaeche wird durch ein Limit und die Art der skalaren" << endl << "Groesse, die dargestellt werden soll, bestimmt. Es kann die Iso-" << endl << "tropie der Stromdichte, die Anisotropie der Stromdichte und der" << endl << "Betrag der Stromdichtevektoren bei einem gegebenen Magnetfeld" << endl << "als skalare Groesse verwendet werden." << endl << endl << "Aufruf: AICD-smooth_isosurface limit Magnetfeld Isooberflche input-file(s)" << endl << "Output: input-file.inc" << endl << "Limit: Grenzwert der Isooberflaeche" << endl << "Magnetfeld: Hierfuer muessen drei Werte angegeben werden. Diese" << endl << " werden als X-, Y- und Z-Komponente des Magnetfeldvektors" << endl << " verwendet." << endl << "Isooberflche: Drei verschiedene Schluesselwoerter bestimmen, welche" << endl << " skalare Groesse fuer die Isooberflaeche verwendet wird:" << endl << " ICD : Betrag der Stromdichtevektoren" << endl << " Iso : Isotropie der Stromdichte" << endl << " Aniso : Anisotropie der Stromdichte" << endl << endl << endl ; } /*****************/ /* */ /* Hauptprogramm */ /* */ /*****************/ int main (int argc, char* argv []) { if (argc < 7) Hilfe () ; else for (int ArgIndex = 6; ArgIndex < argc; ++ArgIndex) { char* Inputfilename ; float Limit ; istringstream LimitEinleser (argv[1]) ; LimitEinleser >> Limit ; Matrix Magnetfeld (Null,1,3) ; istringstream MagnetfeldEinleser ((string(argv[2])+' '+string(argv[3])+' '+string(argv[4])).c_str()) ; MagnetfeldEinleser >> Magnetfeld ; IsooberflaechenArt IOArt ; string IOArtString (argv[5]) ; if (IOArtString == "ICD") IOArt = ICD ; else if (IOArtString == "Iso") IOArt = Iso ; else if (IOArtString == "Aniso") IOArt = Aniso ; else if (IOArtString == "AntiSymmAniso") IOArt = AntiSymmAniso ; else if (IOArtString == "FullAniso") IOArt = FullAniso ; else cerr << IOArtString << " ist keine zulssige Angabe fr den Parameter" << endl << "Isooberflche. Es wird Isooberflche = Aniso angenommen." << endl ; // Parameter einlesen Inputfilename = argv[ArgIndex] ; string Outputfilename = string(Inputfilename)+".inc"; cout << endl << ArgIndex-5 << ". Input-file: " << Inputfilename << endl ; // Einlesen der Daten aus dem input-file #ifdef LINUX ifstream Inputfile (Inputfilename) ; #else #ifdef IRIX ifstream Inputfile (Inputfilename) ; #else ifstream Inputfile (Inputfilename,ios::binary) ; #endif #endif KartNetz globalesNetz (Inputfile) ; globalesNetz.ParameterAusgabe (cout) ; // PovRay-Datei schreiben ofstream PovDatei (Outputfilename.c_str()) ; PovDatei << "#declare Magnetfeldvektor=" << endl << "union" << endl << "{ cylinder { < " << -5*Magnetfeld.x() << "," << -5*Magnetfeld.y() << "," << -5*Magnetfeld.z() << " >,< " << 2.5*Magnetfeld.x() << "," << 2.5*Magnetfeld.y() << "," << 2.5*Magnetfeld.z() << " >,0.15 }" << endl << " cone { < " << 2.5*Magnetfeld.x() << "," << 2.5*Magnetfeld.y() << "," << 2.5*Magnetfeld.z() << " >,0.3,< " << 5*Magnetfeld.x() << "," << 5*Magnetfeld.y() << "," << 5*Magnetfeld.z() << " >,0.0 }" << endl << "}" << endl ; PovDatei << "#declare Aufrufzeile=" << endl << "text" << endl << "{ ttf \"timrom.ttf\" \"" ; for (int Index = 0; Index < argc; ++Index) PovDatei << argv[Index] << ' ' ; PovDatei << "\" 1, 0" << endl << " pigment { color Black }" << endl << "}" << endl ; globalesNetz.SchreibePov (PovDatei,Limit,Magnetfeld,IOArt) ; } return 0; } AICD-2.0.0/AICD-isosurface0000775000175000017500000015627012536657612014030 0ustar zehaozehaoELF> $@@x@8@@@@@@@@@@PP `` 00`0`@@DDPtdxx@x@Qtd/lib64/ld-linux-x86-64.so.2GNUGNUs ށ (S C0\  CEFGIKLPSTUWTqdT%m CɁ ҞpyIk)ELP v0LЍY@mP~s:I?N?SLt CM       w  ec % V   Ve| (f  bs!u3 B4z{ 8 X xW! ` !`Pc!``@` ! `P!`X9! `#@@!@" @@I !` *!` ~` ! `/!`P! `P_!` ! 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HDŽ$HH$IHX茋H$IH맸HtzGH$$ ] HtYG H$# 1Ht8GH$" GPW냋GPW뤋GPWŸHtNGH$! 踊Ht-GH$ 茊GPW믋GPWиHtNGH$ JxHt-GxH$ fGPW믋GPWиHt*GH$& ܉IGPWII]IŐGI2HI舉"IIH$0H`H$ ZIH$0HHT$L$0HH< HDŽ$8H0H$0IHXH$0IHZ I@IqHt'GH$ GPWIHtzG]H$ }KHtYGKH$ Q9Ht8G9H$ %'GPW냋GPW뤋GPWŐHHH9GuHG@Hù`@@x@ՆHHH9GuHG@Hù@@x@蕆HHH9Gu HGHù@@x@VHu`~uZG ;F uRHOHVW~>fWH41 Y HH9ZXufZHù@ @@ͅHHH9Gu HGHù`@@x@舅HHH9Gu HG@Hù@@x@GHHH9Gu HG@Hù@@x@H\$Hl$HLd$HDg DgHMcIL蟄J HHCHSt&LHH$Hl$Ld$HHfDH$Hl$Ld$HÐFHp@GF HvG dH\$Hl$HHH藄HH蜇HHl$H\$HHHH7Hp@HHt+ÐSHH[龃AUIATIUSHHH\$ H3LH(HT$HL$H9s% HfDWHH9rHD$H9D$(umHD$0HL$8H9s"fXHHH9rHHLH HHL[]A\A]HHH@@@ATIUHSH HJID$H9D$uVHD$HL$IT$H9s#f.XHHH9rHHHdH H[]A\ù@@@OHH4H\UHSH8H\$$HHD$ HT$( C$H9^sDYHH9rHHPHH8H[]HHH˄H\$Hl$HH9HHt&HHt詃EHuH߉CE C aHHl$H\$HÐH@HHt[ÐSHH[SHHH H9Gu{SHD$EHD$HD$HD$HD$ L$T$YL$YT$YD$ H [XXQù`@@x@TAVIAUE1ATUSF H~rC~QD;k }iE11@ID9k ~TALHHHCB Z\M@H菀C9LA蜂D9k []A\A]LA^ù@E@ @AWAVAUATUHSHH8F;B H|$DV H|$s蛊HD$x Hp@E1E1D$,T$,DEE1E1EMcIL|$ fED6~D;] K LeC <Dt$ DSLKD$ 1Ld$ D9] ~zA H;C }kAA9HcI Y 9XHD$HAHD9h^HD$AD9X !HD$H8[]A\A]A^A_@E@ @7~@"@@~HHH9GW HGw(HcH I\YHcXXHj\\BXAYXPYYYYXXXXZZYXYHQfZù@fE@ @}@E@ @}@@P@|HHH9GW HGPtnOHcH4\FYtRHHcH\B\ YYX XZYHfTQfZù@fE@ @)|@E@ @|@@P@{HHH9GW HGw(؃HcH Q\Y!HcY`HJ\\Y@YYXbYaXYXXX ZYHfTQfZù@fE@ @{@E@ @z@@@P@zSHHHGHH0`HxH`uH{8H0`}H[úHtWHt$J{ȋPJH吐SHHHGHH0`HxH`uH{8H0`P}HyH[úHtWHt$zPJH吐fffff.Hl$Ld$H-) L%) Ll$Lt$L|$H\$H8L)AIHIxHt1@LLDAHH9rH\$Hl$Ld$Ll$ Lt$(L|$0H8ÐUHSHH( Ht`DHHHuH[ÐH|HAICD-isosurface - Erzeugung eines input-files fuer POV-Ray zur Visualisierung der StromdichteDieses Programm generiert aus dem Output von AICD-remap eininclude-file, das die Informationen fuer eine Isooberflaecheund fuer die sich auf dieser Oberflaeche befindenden Stromdichte-Die Isooberflaeche wird durch ein Limit und die Art der skalarenGroesse, die dargestellt werden soll, bestimmt. Es kann die Iso-tropie der Stromdichte, die Anisotropie der Stromdichte und derBetrag der Stromdichtevektoren bei einem gegebenen Magnetfeldals skalare Groesse verwendet werden.Aufruf: AICD-isosurface limit Magnetfeld Isooberflche input-file(s)Limit: Grenzwert der IsooberflaecheMagnetfeld: Hierfuer muessen drei Werte angegeben werden. Diese werden als X-, Y- und Z-Komponente des MagnetfeldvektorsIsooberflche: Drei verschiedene Schluesselwoerter bestimmen, welche skalare Groesse fuer die Isooberflaeche verwendet wird: ICD : Betrag der Stromdichtevektoren Iso : Isotropie der Stromdichte Aniso : Anisotropie der Stromdichte(Spalten == 1) && (Zeilen == 3)(Spalten == 1) && (Faktor.Spalten == 1) && (Zeilen == Faktor.Zeilen)(Spalten == Summand.Spalten) && (Zeilen == Summand.Zeilen)(ZeilenIndex >= 0) && (ZeilenIndex < Zeilen)(Spalten == 3) && (Zeilen == 3)AnzahlGitterpunkte == Max.x()*Max.y()*Max.z() in die Isooberflche hinein (Dreiecke werden generiert. Bitte warten.Povray-input wird geschrieben. Bitte warten.{ cylinder { < 0,0.1,0 >,< 0.44096,0.1,0 >,0.0304 pigment { Green }} cone { < 0.44096,0.1,0 >,0.0608,< 0.52918,0.1,0 >,0 pigment { Red }} { ttf "timrom.ttf" "entspricht ist keine zulssige Angabe fr den ParameterIsooberflche. Es wird Isooberflche = Aniso angenommen.vektoren enthaelt.Output: input-file.inc verwendet.matrix.h <= Isotropie <= <= Anisotropie <= <= X <= <= Y <= <= Z <= * Grenzen:Spalten == Faktor.ZeilenAICD-isosurface.cpp triangle { Entartetes Dreieck: Hier stimmt was nicht: L: Differenz: P.A: P.B: Schaftlnge: Pfeilspitzenlaenge: cylinder { ,0.0104 pigment { Green }} cone { ,0.0208,,0 pigment { Red }} // Lnge: Entarteter Zylinder: Entarteter Kegel: Spalten == ZeilenPunkte auf der IsooberflcheZ = AnzahlRichtungen > 0Es wurden Pfeile generiert.Davon zeigen %).Mittelwert der Pfeillnge: Pfeilstatistik:#declare Legende=union text" 1, 0 pigment { color Black } scale 0.33 translate < 0.7,0,0 > }#declare Isooberflaeche =mesh#declare Pfeile =Bildgrenzen:ICDIsoAntiSymmAnisoFullAniso. Input-file: #declare Magnetfeldvektor={ cylinder { < >,< >,0.15 } cone { < >,0.3,< >,0.0 }#declare Aufrufzeile={ ttf "timrom.ttf" "]@]@]@]@]@T Matrix::z() const [with T = float]T Matrix::y() const [with T = float]T Matrix::x() const [with T = float]void KartNetz::SchreibePov(std::ostream&, float, Matrix, IsooberflaechenArt)T Matrix::Anisotropie() const [with T = float]T* Matrix::operator[](int) const [with T = float]T Matrix::AntisymmetricAnisotropy() const [with T = float]T Matrix::FullAnisotropy() const [with T = float]T Matrix::Isotropie() const [with T = float]T* Matrix::operator[](int) const [with T = int]Matrix Matrix::operator*(const Matrix&) const [with T = float]T Matrix::Laenge() const [with T = float]T Matrix::SkalarProdukt(const Matrix&) const [with T = float]Matrix& Matrix::operator+=(const Matrix&) [with T = float]T Matrix::x() const [with T = int]T Matrix::y() const [with T = int]T Matrix::z() const [with T = int]KartNetz::KartNetz(std::istream&)@@@`@6MatrixIfE@`@@`и@6MatrixIiE?@v~)x?~*>B y? A@??{Gz?OU?-C6*?@;0klXllmm(oHo XpqPrXrrsHth(vx8X8 `XhH(h80XPH0(p@H8 h@H X zPRx#@ $i<Hj4Tpj4lj{kzhkDXm&D];D] A ;D] A :D\ A 4De A T8DZ A t9D[ A $lIQN@W9D[ A ${MI G K RzPLRx#@ $$Id@MG a A $d`lAG@xAAL<t@BED A(Dp (D ABBA 4@BDD D@b  DABA ,$(@ADDPc DAA lQN BALlAV$AQ0s AM  hlMN0k G ,l9Aw$LlHS0 E <tBEE A(A0} (A BBEA L@BBB B(A0D8Gp* 8A0A(B BBBH LlBBE E(A0A8GPu 8D0A(B BBBA T0(D M t@D Q "D Q $ cAG l AA Tl@BJF F(E0D8Di 8D0A(B BBBA L`nZ@BBE B(A0A8G` 8A0A(B BBBA $kAG t AA THp%@BBB B(A0A8G  8A0A(B BBBC T e@BGB B(A0A8O. 8A0A(B BBBJ LD @BBE B(A0A8G  8A0A(B BBBT@BBB E(A0A8G 8C0A(B BBBF zRx $4Q_@FR 6D#_ [r \{'y6H.g.r.......+.-,,, + - - - -++).))+,,-,..*.(R(.*.':&'. .!&!&!&!&!&"%&o  ++! %&%&%%%& &+&+&(' ++- 0:49484858575858585969696899; 7766775555666000111 1 2 2 , + , , , , ,|---D.....6// / / /!.!/"8"-$7%&,&4-'/),)/).),*,----/,/ )@   @ @o`@X @@ `@8@ o@oo@0` @& @6 @F @V @f @v @ @ @ @ @ @ @ @ @!@!@&!@6!@F!@V!@f!@v!@!@!@!@!@!@!@!@!@"@"@&"@6"@F"@V"@f"@v"@"@"@"@"@"@"@"@"@#@#@&#@6#@F#@V#@f#@v#@#@#@#@#@#@#@#@#@$@$@GCC: (GNU) 4.4.4 20100726 (Red Hat 4.4.4-13)GCC: (GNU) 4.4.5 20110214 (Red Hat 4.4.5-6).shstrtab.interp.note.ABI-tag.note.gnu.build-id.gnu.hash.dynsym.dynstr.gnu.version.gnu.version_r.rela.dyn.rela.plt.init.text.fini.rodata.eh_frame_hdr.eh_frame.gcc_except_table.ctors.dtors.jcr.dynamic.got.got.plt.data.bss.comment @@ !<@<$4o`@`> @@FX @X No@[o@j8@8t@ ~@y @  $@ $x@@ x@x@\d@d``(`(0`0`` ` `h 0YuAICD-2.0.0/modify_shellpath_in_scripts.sh0000775000175000017500000000110611215743000017327 0ustar zehaozehao# modify_shellpath_in_scripts.sh # # Usage: # sh modify_shellpath_in_scripts.sh script1 { script2 } ... # 1. locate shell in first line, # 2. strip dir from path # 3. find shell executable with which # 4. substitute in original file with sed for i in $* do SHELLPATH=`head -n 1 $i | grep -E '^#!'` if [ $SHELLPATH = "" ] then echo "can't modify shellpath in first line of script $i - none found." else SHELLPATH=`echo $SHELLPATH | sed 's/^#!//'` SHELLPATH=`basename $SHELLPATH` SHELLPATH=`which $SHELLPATH` sed -i "1s+^#!.*+#!$SHELLPATH+" $i fi done AICD-2.0.0/povchem/0000775000175000017500000000000012664120054012652 5ustar zehaozehaoAICD-2.0.0/povchem/povchem.o0000775000175000017500000035061012536657616014524 0ustar zehaozehaoELF>@@1HtAfHt#t t t1 HufDtt0HHH)fD=t'HHH)YDHtDGDL HB9|E1tDNDLHB9tAwatWL1)@AuAO C9ttTAw+9v#AuAO C9|uAAv1AtHÉAD A]@DA*fUSHH-H-1H*1fW-% 5=D^=fDf/AXfD(YXD\CDKH[ 9v?H*Yf/r8f/sYfD(Ƀ9XD\CDKH[ wH[]f/vXfD(YXD\CDK|H-fffff.UHSHot0HHHH)HuԉH[]0H[]ffff.ATAUSHHL$HT$ "pDL$ Lt$DˉI,E9;=19u*@ I,E9t 9t9r9ADDI<D9D1D9uB I<D9t D9t9r9uL$ Atv L$ HGوT$HBʈH[]A\@޿1H[]A\t$ H \$H[]A\11?DL$ Dο1H=H=H=f.UHSH8f/XXXsf/vf/ s f/ v f/sf/v=H=H1D$ L$$$L$D$ H=A=t!=t=t=ufDHHH)ƃH8[]fu =H D$ L$$$L$D$ H=H1D$ L$$D$ L$$DH=HHD$ L$H)$H1D$ L$$lfffff.\\\YYYXXQff.ATL$UISHHHHH LPiaHHH,f(H H4$HHiaPfW4$f/f/HYN$ HH,([MAT$\+\A$c\YU\YA\$\XU\YX^f(YH[]A\fHf([]A\AWAVAUATE1USHDEtMt7DHHt195u2f 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thHQHEHHHkEHHt۾HHsHE[];a:C:C:|E1HHHHHH?HHھ1LLHH=LH!ځ t€DHYHDHL)H|HHSH5HAH=LHH$ }LH=H:u3P:u'P:u@:uyHU1HfWf/f/H:u(P:uP:u@:$:C:pC:`EH?H|$1H7HHuF@1HHHu3 HH1 H,EHHuO\LHHuHHH|$f/rXD$HH,D$HH,AWAVAUATUSH1Hȋ9A1O,IIfILHK(xH4HHH)HI DAN LHL)HN IiM)L HAL)aLPH9Hȍ ;9vH L$H5 J.x$Lrf( jbPH4$Hf(-L$J8LDDHD@ZbH*T$ \$@d$`DD$pDL$PDT$0XX^f(f(^XY$L$T$ \$@d$`4$DD$pDL$PDT$09$$fD(^fD(۹fD(DE\E1E\E\^ DYDYDYH*EXEXEXD\D\D$D\D$D$DYDY^DXDXE\E\D$D$DY$DXE\D$@A$C?$$$H*؉H*HfWLL$pf(Y$Y$YYYY$YX$Y$X$X$X$X$X$L$pD9$+ifDH HJ)H ѺHxDAD9p =H HJ)H Hp HQ xDAH L$rH HH)CfD=LHL)Y$=f(H HH)YHH=HH J40J/H xDA L<$f(IJ>lD D 5H1[]A\A]A^A_111E1E1fff.AWI1AVAAUAATAULSHH5HDŽ$HDŽ$HDŽ$HDŽ$AFL|$8Akf.A97HT$8DHHHƿH|$PHAHA9HEL HtHƿuRA9Ht$8DL HHHƿuH$HvHƿuOA9vJHT$8DL HHt/HƿtHƿ"@AF9u(AH$H\$PD-E HHjH$HH$HHH$H=.H-HHſE.incEH$H=.H-HHE.povEH=tHH$H$H$.H$HHE.tgaEH=HH HHǾ1H=HH/HD%EM/ @5 HHH -AAA@HHH, HLH HLHt HLHu믋t$D1H=D=D$PE =MII=yD$PHHB< ygH=H=H=H=H51H*^ f/sf/v HH*^f/sf/v HH*^f/sf/v H=8=RH5AAHHtH=EAH=EAAT$At$1E|$T$8A@t$HT$DHtO1H=t 11=H=t H=*1D1t$81DD1t$D1H8 @A9HH@F>g ^YAH$H HAHHD$HH$1HH=t]H$HIHH$1H$HH߾1HHD E@=DE-l$HH‰@fD@D„5-5D5 DH*^ Y=AH$H EHEHDT$0HD$HH$1HH$DT$0HD$HH$H HEEѾH1DHE91=@HAHt @D;t$8 E9uH5HH5Wf1 HHD@D9JD f(f/G%fTfUfVD fDH=1H$HD$HH$)=DE1)1HD1H8 1HAH= H$H HAH$1H$HH1H@H$H߾1HD%E  { L$PAAAfDHHH-HLHHLHt HLHu?LHtM$T$x$pH$hUDH$PH$H$XHD$H$`HD$H$hHD$H$pHD$ H$xHD$(HH^f$THHHH)H+51H=H=H=51HR=5=D$PD=HE1HD$PHH,H<(yHH51H8H8f/& 1Hp51H8 Ps=HHC51H8=P=  HH51H8BP(HHL 1H1HD$PHHjH$H.HHH޿H$H.HHH޿H=txH5H.HHH$HH5H.HHH$HH5H8f/N;1H8H8rfWf/wHH51H8rH*H,u  HHH51H8tHH=H51H8tHH=H8gfWf/wHHH8fWf/wHHH8fWf/wHHH8JfWf/=HHH=yD$P 1H= 1HH8f/1H 1H 1H 1H1Hw1H91H1H1HP1H1H1HH,??333333???@@@333333????????@a@N@???4?@?S?Unable to find both atoms %u and %u! Coloring %u different tags... Bond between serial #'s %u and %u ignored. Fatal! MAX_BONDS_PER_ATOM exceeded for atom #%u. pigment { color Atom_%s_Color } translate <%.*g, %.*g, %.*g> } scale <1, %sBond_Radius, %sBond_Radius> pigment { color %s%s_Color } [0.5 color %s%s_Color ] [0.5 color %s%s_Color ] } } [%.5g color %s%s_Color ] [%.5g color %s%s_Color ] } } [0.15 color %s%s_Color ] [0.85 color %s%s_Color ] } } translate <%.*g, %.*g, %.*g> } You must give me a comma or space-separated list of threeWhat color [%.5g, %.5g, %.5g] ? Do you want: 1) Best-guess View 2) Standard View along -Z, +Y up, +X right 3) User-defined ViewMake the image orientation: 1) Landscape 2) PortraitFatal: Window has zero width or height! Aborting. Fatal: error due to contradictory or meaningless camera,look at, or sky vectors. Aborting. Do you want the background: 1) Black 2) White 3) Dark blue 4) Other %s 3) Residue + Chain + Sequence number %s 4) Residue + Element #declare H_Bond_Radius = %.*g #declare H_Bond_Color = color rgb <%.5g, %.5g, %.5g> #declare H_Bond = cylinder { <0,0,0>, <1,0,0>, H_Bond_Radius pigment { H_Bond_Color } finish { %s } } } #declare All_Bond_Radius = All_Atom_Radius #declare All_Bond_Radius = %.*g #declare Single_Bond_Radius = %.*g #declare %sBond_Radius = Single_Bond_Radius*%.*g #declare All_Bond_Color = color rgb <%.5g, %.5g, %.5g> <0,0,0>, <1,0,0>, All_Bond_Radius <0,0,0>, <1,0,0>, 1 // leave as 1 - will be scaled later. pigment { All_Bond_Color } #declare Bond_%s_Color = color rgb <%.5g, %.5g, %.5g> // Unfortunately, if the atoms involved in hydrogen-bonding are // resized, the hydrogen bonds will not be spaced properly. You // will have to re-run PovChem and change the sizes there. #declare Proportionality_Constant = %.*g #declare All_Atom_Radius = %.*g #declare Atom_%s_Color = color rgb <%.5g, %.5g, %.5g> #declare All_Atom_Color = color rgb <%.5g, %.5g, %.5g> #declare Atom_All = sphere { #declare Atom_%s = sphere { pigment { color Atom_%s_Color } pigment { color All_Atom_Color } finish { %s } } } Can't write pov header file "%s" // This file was created by PovChem version %s #declare Camera_Position = < %.6g, %.6g, %.6g > light_source { < %.5g, %.5g, %.5g > color rgb < 1, 1, 1 > } light_source { Camera_Positionlight_source { < %.5g, %.5g, %.5g > color rgb < 0.5, 0.5, 0.5 > } background { color rgb < %.5g, %.5g, %.5g > } Writing color and atom definitions... %u) Print view parameters 2) Rotate around vertical axis 3) Rotate around horizontal axis 4) Translate horizontal 5) Translate vertical 6) Change distance to camera 7) Change zoom factorPositive value rotates clockwise. How many degrees [30] ? Positive value rotates left-to-right. How many degrees [30] ? Positive value rotates top-to-bottom. How many degrees [30] ? Positive value moves right. How many units [10] ? Positive value moves up. How many units [10] ? Current distance is %.5g. Change to [%.5g] ? Current zoom is %.5g. Change to [%.5g] ? Warning: too many elements in hydrogen bond %s list. Elements beyond MAX_H_BOND_ELEMENTS, currently %u, will be ignored. Element '%s' in hydrogen bond %s list not recognized, ABCDEFGHIJKLMNOPQRSTUVWXYZabcdefghijklmnopqrstuvwxyzWARNING: Can't determine element of atom serial #%5s Assigning vdW %.5g, color <%.5g, %.5g, %.5g>. FATAL: out of memory during strdup.FATAL: Not enough memory for even one more tag!Can't read the periodic table from "%s"! Warning: error parsing line %u of "%s". Can't read the configuration file "povchem.cfg"!Can't read the configuration file "%s"! Fatal: Not enough memory to allocate user finish! Fatal: UserFinish has no terminating '}' line,or is too long to fit in available memory! Internal error at line %u! Contact the author. Read configuration file "%s". finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } Warning: to run POV-Ray from PovChem, you must define *all* theassociated options in the configuration file! Warning: parsing error in line %u of "%s". This line will be ignored. Wrote %u single, %u double, %u triple, %u higher order, and %u hydrogen bonds. Welcome to PovChem! This is version %s. For general instructions see http://ludwig.scs.uiuc.edu/~paul/Manual.html povchem [-default ] [-config ] [-table ] Can't write include file "%s" 2) Ball and Stick 3) Cylinder Set Radius of the Balls: 1) Constant 2) Proportional to vdW radius Radius of the Balls (in Angstroms) [%.2f] ? Proportionality constant? [%.2f] ? Color the Balls by: 1) Element 2) By PDB fields 3) All the same What color [%.5g, %.5g, %.5g] ? Radius of the Sticks (for single bonds) [%.2f] ? Make Radius of the Sticks: 1) All the same 2) Thicker for higher order bonds Color the Sticks by: 1) Element 2) By PDB fields 3) All the same Use the same PDB fields as the Balls [%s] ? Radius of the Cylinders (in Angstroms) [%.2f] ? Color the Cylinders by: 1) Element 2) By PDB fields 3) All the same Change stick colors: 1) In the center 2) At a point propotional to vdW radius 3) Shade smoothly Not enough memory for atoms: %ux%u bytes. Not enough memory for cylinder info. ...loaded into memory. Wrote %u spheres...Can't bind atom %u to itself! Bond ignored. ...and read %u bonds into memory. Do you wish to search for H-Bonds [%s] ? Use default parameters [yes] ? Number of dashes in a typical H-bond [%u] ? Minimum H..A distance? [%.2f] ? Maximum H..A distance? [%.2f] ? Minimum DH..A angle? [%.2f] ? Minimum H..AR angle? [%.2f] ? Color the Atoms by: 1) Element Successfully wrote %u spheres. 2) Make a full-quality 3) View your picture %u) Adjust the View Can't open your picture '%s' becauseDid you forget to make the picture?object { Atom_%s object { Atom_All object { Atom_%s object { H_Bond object { Bond pigment { gradient x color_map { scale <%.*g, 1, 1> rotate <0, 0, %.*g> rotate <0, 0, 0> rotate <0, %.*g, 0> %c ,values between 0.0 and 1.0. Choice [%u] ? Tag %s by: 1) Residue %s 2) Chain %u texture { #declare Bond = cylinder { finish { %s } } finish { %s } } #declare %s_Radius = %.*g*Proportionality_Constant <0,0,0>, All_Atom_Radius finish { %s } } <0,0,0>, %s_Radius finish { %s } } <0,0,0>, %s_Radius wReasoncamera{ location < 0, 0, 0 > direction < 0, 0, %.6g > look_at < 0, 0, %.6g > sky < 0, 1, 0 > up < 0, %.6g, 0 > right < %.6g, 0, 0 > rotate < 0, 0, %.7g > rotate < 0, 0, 0 > rotate < %.7g, 0, 0 > rotate < 0, %.7g, 0 > translate Camera_Position } #declare %s = Writing bond definitions... #include "%s" Pov header %s created. %u) Return Which [%u] ? Options: 1) Rotate in planeCameraX = %.5g CameraY = %.5g CameraZ = %.5g LookAtX = %.5g LookAtY = %.5g LookAtZ = %.5g SkyX = %.6g SkyY = %.6g SkyZ = %.6g WindowDistance = %.5g WindowHeight = %.5g WindowWidth = %.5g ,acceptordonorso it will be ignored. ATOM HETATM Found tags: %s, %sEND rUnknownRead periodic table "%s". povchem.cfgAssuming all defaults. =YesNo%s CpkBallandstickCylinderByelementBypdbAllthesameResidueChainReschseqReselemProportionalConstantEqualShadedPortraitLandscapeStandardBestguessUserdefinedperiodic.tabPlasticN,OH_BondAll-default-config-table Usage: Input file [.pdb] : .pdbCan't read input file "%s". What type of model? 1) CPKnoyesFound %u atoms... Not enough memory for bonds.CONECT0123456789H-Bond radius [%.2f] ? Donors [%s] ? Acceptors [%s] ? %s created. Now you can: 1) Make and view a preview picture (stereo) picture Now you can: %u) Make stereo pair %u) Quit Which [%u] ? %s %s -A +W%u +H%u +I%s +O%s %s present! Viewing... %s %s How wide [%u] ? %s %s +W%u +H%u +I%s +O%s-left.pov-right.pov.tga1.00Zero_Single_Double_Triple_High_Order_H_PeriodictablePovrayPovwidthPovoptionsRunpovrayFinishUserfinishViewerModelColoringPdbfieldsCylinderradiusBallradiustypeProportionBallradiusOrderthicknessStickradiusDoublefactorTriplefactorHighorderfactorColorstickslikeballsStickcoloringStickpdbfieldsColorsplitPowerFindhbondsHbonddashesHbonddonorsHbondacceptorsHbondradiusMindistMaxdistMindhaangleMinharangleHbondredHbondgreenHbondblueAllatomredAllatomgreenAllatomblueAllbondredAllbondgreenAllbondblueBackgroundredBackgroundgreenBackgroundblueOrientationViewMakestereopairStereoseparationfactorCameraxCamerayCamerazLookatxLookatyLookatzSkyxSkyySkyzWindowdistanceWindowheightWindowwidthMaxbondsperatomend-of-listv@^@?n@^ncܥL@cܥLV@.nV@Nё\V@-DT!??-DT!V??es-8R?9RFߑ?ffffff?-C6?-C6f@GCC: (GNU) 4.4.5 20110214 (Red Hat 4.4.5-6)zRx J0yDD A (`RAAD  AAD 0SADI t AAD FCAPBDC F00  AABE T  AABH i  AABA (bADFPY AAJ @%<TMBIG H0  AABC D EABH{BBB B(D0A8DP] 8A0A(B BBBH @BLD Jm  AABC  AAB4$BDD J  AABD (\>BDC qAB8BBA D(G` (A ABBA d1 BAA G  AABD   AABF   AABB   AABD D,AAD @ FAC  FAH e FAD 8tAKDPK AAC  AAC ,BGC  ABQ XwBBB A(I0Lu 0A(A BBBG 0A(A BBBH<M BBL O(A0C8G 8A0A(B BBBD (`BGA OAETBEH G(D0I 0A(A BBBG A0A(A BBBX BBE D(A0D@t 0C(A BBBA  0C(A BBBA 8hBBD D(F@ (A ABBD eMD  A LBHE E(G0A8G: 8A0A(B BBBI LBGB B(A0A8G 8A0A(B BBBA Ld BLB B(A0A8G  8A0A(B BBBA @D f F JLBBB B(A0A8G 8H0A(B BBBE 4$#BGJ H(G0D8L.symtab.strtab.shstrtab.rela.text.rela.data.bss.rodata.str1.8.rodata.str1.1.rela.rodata.rodata.cst8.rodata.cst16.comment.note.GNU-stack.rela.eh_frame @`+@t &1 62E2\x Y T an|0г-XX1   @PP   ' , 1 6 ; 8@ (E 0J @P HV P\ hb ph xn `t {  vz X  JPy -;HNU\Rr$ 0S  #b.38=BGLQV[cv}% Mp { ( ( *@05@HZ`pfjp>yP1 p",6?IR\hs~px"dH +@9@&QH_PmX0 */w 49?8RZa`8M mu(08A`BPC )1E@`GeKT_GmszJX N (  "`;S(k0@  8 D6 LK d hw    ` x    % 8 = Z@C H [T ` p b#u |     povchem.ctmp.7141tag.7140C.36.5134.LC2.LC4.LC5.LC6.LC9.LC7.LC8.LC17.LC32.LC33.LC57.LC58.LC59.LC54.LC113.LC114.LC132.LC133.LC125.LC124.LC123.LC155.LC3.LC156.LC47.LC204.LC205.LC210.LC238.LC53.LC303.LC304.LC318isBlankDetermine_RadiusmodelballRadiusPeriodicTableballSizeModelFind_IndexesAtomsnAtomsprintfAssign_Colors_To_TagssphereColorModelfirstCylinderTagnCylinderTagsfirstSphereTagnSphereTagsDetermine_Z_From_SymbolstrcmpAdd_BondMAX_BONDS_PER_ATOMBondsToBondOrderspdbfclosepovincexitWrite_AtomaveXminXaveYaveZmaxXminYmaxYminZmaxZfprintfcylinderColorModelfwriteDistanceAngleacosFind_Hydrogen_BondsnDonorsHBondDonorsnAcceptorsHBondAcceptorsHBondMinDistHBondMaxDistHBondMinDHAHBondMinHARApply_RotationsincosWrite_CylinderorderTypesstickSplitsprintfcylinderSizeModelfputsPOWERpowGet_User_Input__isoc99_scanfParse_ColorsstrtokstrtodputsSet_Up_ViewisInteractiveDEFAULT_VIEWviewTypeDEFAULT_ORIENTATIONimageOrientationLOOK_AT_XCAMERA_XSKY_ZSKY_YSKY_XunitRightLOOK_AT_YCAMERA_YLOOK_AT_ZCAMERA_ZDIRECTIONDEFAULT_BACKGROUND_REDBackgroundDEFAULT_BACKGROUND_GREENDEFAULT_BACKGROUND_BLUEWINDOW_UPWINDOW_RIGHTstrtolMake_Tag_From_PDB_InfoDEFAULT_STICK_PDB_FIELDSstickTagTypestrcpystrcatDEFAULT_PDB_FIELDSsphereTagTypeWrite_Bond_DeclarationsDOUBLE_FACTORTRIPLE_FACTORHIGH_ORDER_FACTORnOrderscylinderRadiusfputcFINISHHBondRadiusHBondColorallCylinderColorWrite_Color_and_Atom_DeclarationsallSphereColorWrite_POV_HeaderfopenVERSIONSTEREO_SEPARATION_FACTORasinLightFINISH_DECLARATIONincNameperrorAdjust_ViewpovNamestereoPairCreatedleftNamerightNamestr_tolower__ctype_toupper_loc__ctype_tolower_locMake_H_Bonder_ListH_BOND_DONORSDetermine_Z_From_PDBstrlenstrpbrkstrncpy__ctype_b_locstrncmpParse_PDB_LineNew_String__strdupmemAllocedMake_Tag_ListfgetsmallocrewindParse_Periodic_TablePERIODIC_TABLE_FILEH_BOND_ACCEPTORSAssign_DefaultsstrchrPOVRAYVIEWERPOV_OPTIONSPOV_WIDTHRUN_POVRAYDEFAULT_MODELDEFAULT_COLORMODELDEFAULT_STICK_COLORMODELDEFAULT_CYLINDER_RADIUSDEFAULT_PROPORTIONALITYDEFAULT_BALL_RADIUSDEFAULT_STICK_RADIUSDEFAULT_H_BOND_RADIUSDEFAULT_MINDISTDEFAULT_MAXDISTDEFAULT_MIN_DHA_ANGLEDEFAULT_MIN_HAR_ANGLEDEFAULT_RADIUS_TYPEDEFAULT_THICKNESSDEFAULT_STICKS_LIKE_BALLSDEFAULT_FIND_H_BONDSDEFAULT_MAKE_STEREO_PAIRDEFAULT_BOND_SPLITDEFAULT_H_BOND_DASHESDEFAULT_H_BOND_REDDEFAULT_H_BOND_GREENDEFAULT_H_BOND_BLUEDEFAULT_BALL_REDDEFAULT_BALL_GREENDEFAULT_BALL_BLUEDEFAULT_STICK_REDDEFAULT_STICK_GREENDEFAULT_STICK_BLUEfreeRoundmodfWrite_BondsHBondDashescylinderEndTagsmainstrstrstrrchrsystemfflushLeftEyeRightEyeR3d4 564 548 8!9,8W9 : <=> (: '/7?H?@_ 5dB7DE9=9DFDF H:DF= xD:KGPHWI\HcJhHrKMNMOOPPNQQRRS STT%U/U5<CJK %cV{J V3<W6 5036J# 9XQJY qVJ  5V=8iYp8Y8I [Q  9 ] 8 ^ ^ D F E1 8r _ 8 ` ` D 8 Y a$ b- 9@ ZH cP Dn F E Z d D 8 C D; Yd Y= Y fYYh$J  HX3%h$1WTh$`WrBJ WXJ dXJ tXiJ  V.[6; PUj[ jJ+ 85VK?R=J (VkJ VJlJ 7X#J+l<[Jc HmVtJ hVJ VJ Vmn nJ$ ?VKJV dV p r s(/ `4t9 >tI _:go rs rs4]veQmN}SRUTwxvyzM{| }O~#+ 2:AIPPW^ov ! .t3 8t= (BtHwM T:\okwqxwx tx~}{ |ks{ Y # ,YK}S~[`Yo|~}~}[   }'/7< ~FeLva Hstx p}t t t :o tv&.6>F Q [:coh pqu zt ~18 ?}|| Pt ty  :o!y'z5y;z@ EtKxZz}3K ~ || {  ! |* 6 U p ~w         ~! !|!|;!B! 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P@1|H蚔8B? P*] [ (P@g|@X|HH `H{3] L 1H}``k\ `@1{HD$PHHjH$H}.H|e@H}H޿`H$Hh}.H|o@H|H޿`VH=? txH5A H%}.Hh|z@H|H$HH5@ H|.H,|z@H\|H$HH5@ = @zH蹒8= f/(08Z N;1H|8> /@lzH\8r= fWW[ f/wH= HC[ 5= @1!zH8r= H*H,Y u p= Y > P@ = x= yH賑 `HH5o> G@1yH苑8t`HiH=B> H5>> V@1byHR8t`H0H=> Ծ< @%yH8g< fWX f/wH< HX |< ر@xHŐ8T< fWX f/wH;< HX 4< @xHu8 < fW> f/wH; H> ; @5xH%8J; fWpX f/=< HHH=< yD$P 1HEy= 1H1y: Ȭ@wH芏8: f/, W 1Hy 1Hx 1Hx``x 1Hx1Hmyw1H^y91HOy1H@y1H1yP1H"y1Hy1HyH,@vfffff.Hl$Ld$H-5 L%5 Ll$Lt$L|$H\$H8L)AIHIuHt1@LLDAHH9rH\$Hl$Ld$Ll$ Lt$(L|$0H8ÐUHSHH05 Ht`DHHHuH[ÐHxHUnable to find both atoms %u and %u! Coloring %u different tags... Bond between serial #'s %u and %u ignored. Fatal! MAX_BONDS_PER_ATOM exceeded for atom #%u. pigment { color Atom_%s_Color } translate <%.*g, %.*g, %.*g> } scale <1, %sBond_Radius, %sBond_Radius> pigment { color %s%s_Color } [0.5 color %s%s_Color ] [0.5 color %s%s_Color ] } } [%.5g color %s%s_Color ] [%.5g color %s%s_Color ] } } [0.15 color %s%s_Color ] [0.85 color %s%s_Color ] } } translate <%.*g, %.*g, %.*g> } You must give me a comma or space-separated list of threeWhat color [%.5g, %.5g, %.5g] ? Do you want: 1) Best-guess View 2) Standard View along -Z, +Y up, +X right 3) User-defined ViewMake the image orientation: 1) Landscape 2) PortraitFatal: Window has zero width or height! Aborting. Fatal: error due to contradictory or meaningless camera,look at, or sky vectors. Aborting. Do you want the background: 1) Black 2) White 3) Dark blue 4) Other %s 3) Residue + Chain + Sequence number %s 4) Residue + Element #declare H_Bond_Radius = %.*g #declare H_Bond_Color = color rgb <%.5g, %.5g, %.5g> #declare H_Bond = cylinder { <0,0,0>, <1,0,0>, H_Bond_Radius pigment { H_Bond_Color } finish { %s } } } #declare All_Bond_Radius = All_Atom_Radius #declare All_Bond_Radius = %.*g #declare Single_Bond_Radius = %.*g #declare %sBond_Radius = Single_Bond_Radius*%.*g #declare All_Bond_Color = color rgb <%.5g, %.5g, %.5g> <0,0,0>, <1,0,0>, All_Bond_Radius <0,0,0>, <1,0,0>, 1 // leave as 1 - will be scaled later. pigment { All_Bond_Color } #declare Bond_%s_Color = color rgb <%.5g, %.5g, %.5g> // Unfortunately, if the atoms involved in hydrogen-bonding are // resized, the hydrogen bonds will not be spaced properly. You // will have to re-run PovChem and change the sizes there. #declare Proportionality_Constant = %.*g #declare All_Atom_Radius = %.*g #declare Atom_%s_Color = color rgb <%.5g, %.5g, %.5g> #declare All_Atom_Color = color rgb <%.5g, %.5g, %.5g> #declare Atom_All = sphere { #declare Atom_%s = sphere { pigment { color Atom_%s_Color } pigment { color All_Atom_Color } finish { %s } } } Can't write pov header file "%s" // This file was created by PovChem version %s #declare Camera_Position = < %.6g, %.6g, %.6g > light_source { < %.5g, %.5g, %.5g > color rgb < 1, 1, 1 > } light_source { Camera_Positionlight_source { < %.5g, %.5g, %.5g > color rgb < 0.5, 0.5, 0.5 > } background { color rgb < %.5g, %.5g, %.5g > } Writing color and atom definitions... %u) Print view parameters 2) Rotate around vertical axis 3) Rotate around horizontal axis 4) Translate horizontal 5) Translate vertical 6) Change distance to camera 7) Change zoom factorPositive value rotates clockwise. How many degrees [30] ? Positive value rotates left-to-right. How many degrees [30] ? Positive value rotates top-to-bottom. How many degrees [30] ? Positive value moves right. How many units [10] ? Positive value moves up. How many units [10] ? Current distance is %.5g. Change to [%.5g] ? Current zoom is %.5g. Change to [%.5g] ? Warning: too many elements in hydrogen bond %s list. Elements beyond MAX_H_BOND_ELEMENTS, currently %u, will be ignored. Element '%s' in hydrogen bond %s list not recognized, ABCDEFGHIJKLMNOPQRSTUVWXYZabcdefghijklmnopqrstuvwxyzWARNING: Can't determine element of atom serial #%5s Assigning vdW %.5g, color <%.5g, %.5g, %.5g>. FATAL: out of memory during strdup.FATAL: Not enough memory for even one more tag!Can't read the periodic table from "%s"! Warning: error parsing line %u of "%s". Can't read the configuration file "povchem.cfg"!Can't read the configuration file "%s"! Fatal: Not enough memory to allocate user finish! Fatal: UserFinish has no terminating '}' line,or is too long to fit in available memory! Internal error at line %u! Contact the author. Read configuration file "%s". finish { ambient 0.2 diffuse 0.7 reflection 0.0 brilliance 1.0 phong 0.3 phong_size 50 specular 0.0 } Warning: to run POV-Ray from PovChem, you must define *all* theassociated options in the configuration file! Warning: parsing error in line %u of "%s". This line will be ignored. Wrote %u single, %u double, %u triple, %u higher order, and %u hydrogen bonds. Welcome to PovChem! This is version %s. For general instructions see http://ludwig.scs.uiuc.edu/~paul/Manual.html povchem [-default ] [-config ] [-table ] Can't write include file "%s" 2) Ball and Stick 3) Cylinder Set Radius of the Balls: 1) Constant 2) Proportional to vdW radius Radius of the Balls (in Angstroms) [%.2f] ? Proportionality constant? [%.2f] ? Color the Balls by: 1) Element 2) By PDB fields 3) All the same What color [%.5g, %.5g, %.5g] ? Radius of the Sticks (for single bonds) [%.2f] ? Make Radius of the Sticks: 1) All the same 2) Thicker for higher order bonds Color the Sticks by: 1) Element 2) By PDB fields 3) All the same Use the same PDB fields as the Balls [%s] ? Radius of the Cylinders (in Angstroms) [%.2f] ? Color the Cylinders by: 1) Element 2) By PDB fields 3) All the same Change stick colors: 1) In the center 2) At a point propotional to vdW radius 3) Shade smoothly Not enough memory for atoms: %ux%u bytes. Not enough memory for cylinder info. ...loaded into memory. Wrote %u spheres...Can't bind atom %u to itself! Bond ignored. ...and read %u bonds into memory. Do you wish to search for H-Bonds [%s] ? Use default parameters [yes] ? Number of dashes in a typical H-bond [%u] ? Minimum H..A distance? [%.2f] ? Maximum H..A distance? [%.2f] ? Minimum DH..A angle? [%.2f] ? Minimum H..AR angle? [%.2f] ? Color the Atoms by: 1) Element Successfully wrote %u spheres. 2) Make a full-quality 3) View your picture %u) Adjust the View Can't open your picture '%s' becauseDid you forget to make the picture?object { Atom_%s object { Atom_All object { Atom_%s object { H_Bond object { Bond pigment { gradient x color_map { scale <%.*g, 1, 1> rotate <0, 0, %.*g> rotate <0, 0, 0> rotate <0, %.*g, 0> %c ,values between 0.0 and 1.0. Choice [%u] ? Tag %s by: 1) Residue %s 2) Chain %u texture { #declare Bond = cylinder { finish { %s } } finish { %s } #declare %s_Radius = %.*g*Proportionality_Constant <0,0,0>, All_Atom_Radius finish { %s } } <0,0,0>, %s_Radius finish { %s } } Reasoncamera{ location < 0, 0, 0 > direction < 0, 0, %.6g > look_at < 0, 0, %.6g > sky < 0, 1, 0 > up < 0, %.6g, 0 > right < %.6g, 0, 0 > rotate < 0, 0, %.7g > rotate < 0, 0, 0 > rotate < %.7g, 0, 0 > rotate < 0, %.7g, 0 > translate Camera_Position #declare %s = Writing bond definitions... #include "%s" Pov header %s created. %u) Return Which [%u] ? Options: 1) Rotate in planeCameraX = %.5g CameraY = %.5g CameraZ = %.5g LookAtX = %.5g LookAtY = %.5g LookAtZ = %.5g SkyX = %.6g SkyY = %.6g SkyZ = %.6g WindowDistance = %.5g WindowHeight = %.5g WindowWidth = %.5g ,acceptordonorso it will be ignored. ATOM HETATM Found tags: %s, %sEND UnknownRead periodic table "%s". povchem.cfgAssuming all defaults. =YesNoCpkBallandstickCylinderByelementBypdbAllthesameResidueChainReschseqReselemProportionalConstantEqualShadedPortraitLandscapeStandardBestguessUserdefinedperiodic.tabPlasticN,OH_BondAll-default-config-table Usage: Input file [.pdb] : .pdbCan't read input file "%s". What type of model? 1) CPKnoyesFound %u atoms... Not enough memory for bonds.CONECT0123456789H-Bond radius [%.2f] ? Donors [%s] ? Acceptors [%s] ? %s created. Now you can: 1) Make and view a preview picture (stereo) Now you can: %u) Make stereo pair %u) Quit %s %s -A +W%u +H%u +I%s +O%s %s present! Viewing... %s %s How wide [%u] ? %s %s +W%u +H%u +I%s +O%s-left.pov-right.pov.tga1.00Zero_Single_Double_Triple_High_Order_H_PeriodictablePovrayPovwidthPovoptionsRunpovrayFinishUserfinishViewerModelColoringPdbfieldsCylinderradiusBallradiustypeProportionBallradiusOrderthicknessStickradiusDoublefactorTriplefactorHighorderfactorColorstickslikeballsStickcoloringStickpdbfieldsColorsplitPowerFindhbondsHbonddashesHbonddonorsHbondacceptorsHbondradiusMindistMaxdistMindhaangleMinharangleHbondredHbondgreenHbondblueAllatomredAllatomgreenAllatomblueAllbondredAllbondgreenAllbondblueBackgroundredBackgroundgreenBackgroundblueOrientationViewMakestereopairStereoseparationfactorCameraxCamerayCamerazLookatxLookatyLookatzSkyxSkyySkyzWindowdistanceWindowheightWindowwidthMaxbondsperatomend-of-list@`@`ƻ@`ϻ@`ڻ@`@`@`@`@`@ ` @`@`%@ `4@(`?@0`J@8`Y@@`e@H`r@P`@X`@`@``@d`@h`̼@p`Ҽ@`ݼ@`@`@`@`@`@` @`,@`8@`A@`L@`V@x`a@`n@`z@`@`@`@`@`@`˽@`׽@`ܽ@ `@`@(` @0`@`@8`"@@`*@H`2@P`7@`<@X`A@`P@`]@`i@ `y@v@^@?n@^ncܥL@cܥLV@.nV@Nё\V@-DT!??-DT!V??es-8R?9RFߑ?ffffff?-C6?-C6f@;! M0pMHM`NPPPR@Up@UVY\`aapcop`s@w}(Ў0` p@ 0  0zRx KJ4 LyLLD A ,lhMRAAD  AAD 4NSADI t AAD FCATNBDC F00  AABE T  AABH i  AABA ,,XPbADFPY AAJ \R%<tRMBIG H0  AABC D EABLS{BBB B(D0A8DP] 8A0A(B BBBH DUBLD Jm  AABC  AAB4LHYBDD J  AABD ,]>BDC qAB<^BBA D(G` (A ABBA d`_1 BAA G  AABD   AABF   AABB   AABD D\8kAAD @ FAC  FAH e FAD <nAKDPK AAC  AAC ,@rBGC  ABQ \wwBBB A(I0Lu 0A(A BBBG 0A(A BBBLtM BBL O(A0C8G 8A0A(B BBBD ,`BGA OAET BEH G(D0I 0A(A BBBG A0A(A BBB\LXBBE D(A0D@t 0C(A BBBA  0C(A BBBA <BBD D(F@ (A ABBD xeMD  A L ȍBHE E(G0A8G: 8A0A(B BBBI L\(BGB B(A0A8G 8A0A(B BBBA Lx BLB B(A0A8G  8A0A(B BBBA ȟ@D f F JLBBB B(A0A8G 8H0A(B BBBE 4l#BGJ H(G0D8L`$XQ_@FR3We @ @o`@@@  `( @ @ o@ooR@`. @> @N @^ @n @~ @ @ @ @ @ @ @ @ @@@.@>@N@^@n@~@@@@@@@@@@@.@>@N@^@n@~@@@@@??333333???@@@333333????????@a@N@???4?@?S?@@@@@@GCC: (GNU) 4.4.4 20100726 (Red Hat 4.4.4-13)GCC: (GNU) 4.4.5 20110214 (Red Hat 4.4.5-6).shstrtab.interp.note.ABI-tag.note.gnu.build-id.gnu.hash.dynsym.dynstr.gnu.version.gnu.version_r.rela.dyn.rela.plt.init.text.fini.rodata.eh_frame_hdr.eh_frame.ctors.dtors.jcr.dynamic.got.got.plt.data.bss.comment @@ !<@<$4o`@`> @ F@NoR@RX[o@`j @ t( @(  ~ @ y @ @ȇ@@+ @@````x`x``` `t 0tYAICD-2.0.0/povchem/periodic.tab0000775000175000017500000000362311215743000015140 0ustar zehaozehao# This is the periodic table for PovChem 1.0. # # Each line must have, in this order: Z, full element name, element symbol, # vdW radius (in Angstroms), and three colors - red, green, and blue - values # from 0.0 to 1.0. Values should be separated by commas. Elements can be listed # in any order and the table need not be complete. # # Blank lines and lines beginning with "#" are ignored. Case insensitive. # # Z name symbol vdW radius rgb color triplet # ----------------------------------------------------------- 1 , Hydrogen , H , 1.20 , 0.8 , 0.8 , 0.8 3 , Lithium , Li , 1.2 , 0.7 , 0.7 , 0.7 5 , Boron , B , 0.8 , 0.9 , 0.4 , 0.0 6 , Carbon , C , 1.70 , 0.3 , 0.3 , 0.3 7 , Nitrogen , N , 1.55 , 0.2 , 0.2 , 0.8 8 , Oxygen , O , 1.52 , 0.8 , 0.2 , 0.2 9 , Fluorine , F , 1.47 , 0.7 , 0.85 , 0.45 11 , Sodium , Na , 1.6 , 0.6 , 0.6 , 0.6 12 , Magnesium , Mg , 1.4 , 0.6 , 0.6 , 0.7 13 , Aluminum , Al , 1.3 , 0.0 , 0.74 , 0.65 14 , Silicon , Si , 2.10 , 0.7 , 0.7 , 0.3 15 , Phosphorus , P , 1.80 , 0.1 , 0.7 , 0.3 16 , Sulfur , S , 1.80 , 0.95 , 0.9 , 0.2 17 , Chlorine , Cl , 1.75 , 0.15 , 0.5 , 0.1 19 , Potassium , K , 2.0 , 0.5 , 0.5 , 0.5 20 , Calcium , Ca , 1.7 , 0.8 , 0.8 , 0.7 35 , Bromine , Br , 1.85 , 0.5 , 0.08 , 0.12 53 , Iodine , I , 1.98 , 0.5 , 0.1 , 0.5 # # This line must be present, and defines the default vdW radius and color # for an atom for which PovChem cannot determine the element. You can change # the vdW radius and color, but leave the first three values as they are. # 0 , Unknown , ? , 1.60 , 0.4 , 0.4 , 0.4 AICD-2.0.0/povchem/povchem.cfg0000775000175000017500000003445111215743000014777 0ustar zehaozehao# This is the configuration file for PovChem 1.0. # # The options in this file serve two purposes. When running PovChem in the # usual interactive mode, these options define the default answers to the # various questions PovChem asks. For the most part, it just saves typing. # These options are in the first section below. # # However, there are some options that can *only* be changed via this # configuration file. Those options are in the second section below. # # When running PovChem non-interactively via the "-default" command-line # switch, the options in this file fully set up the model to be created. # This way PovChem can be used, say, by animation scripts or other applications # that require multiple molecules to be processed, so that you don't have to # answer PovChem's questions 500 times... # # Each line must have, in this order: the name of the option, an '=' symbol, # and the option's value(s). Multiple values should be separated by commas. # Options can be listed in any order, and not all options need be defined # since there are built-in defaults (indicated in the text before each # variable). If you don't want to change from the default, just put a '#' # at the beginning of the option line or leave the line blank after the '='. # # Blank lines and lines beginning with "#" are ignored. Options and values # are case insensitive except filenames on some platforms. If an option is # specified more than once, the last definition will be used. # # All numbers are in Angstroms, except for color rgb values which can range # from 0.0 to 1.0. No quotation marks are needed for any variable. # ############################################# # OPTIONS THAT CAN BE OVERRIDDEN AT RUNTIME # ############################################# # 'PeriodicTable' is the file you want to use for PovChem's element # definitions. Default is "periodic.tab". # #PeriodicTable = other.tab # 'Model' is the basic image type; can be CPK, BallAndStick, or Cylinder. # Default is Cylinder. # Model = Cylinder # The basic style of coloring for Cylinder models, or for the atoms in CPK # or BallAndStick models; can be ByElement, ByPDB, or AllTheSame. If # the latter, the Default(Red,Green,Blue) values below will be used. If # ByPDB, the next option after this defines which PDB fields to use. See # the manual for more on how colors are assigned. Default is ByElement. # Coloring = ByElement # If Coloring is ByDB, 'PDBFields' says which PDB fields to color by; can # be Residue (by residue name), Chain (by chain i.d.), ResChSeq (by # residue name, chain i.d., and sequence number), or ResElem (separate # colors for each element for each residue). See the manual for more # details. Default is ResChSeq. # PDBFields = ResChSeq # If Model is BallAndStick, 'StickColoring' says how to color the sticks, # with exactly the same options as the 'Coloring' of the balls. Default is # ByPDB. # StickColoring = ByPDB # If Model is BallAndStick and *both* 'Coloring' (of the balls) and # 'StickColoring' are ByPDB, then you have the choice of either using the # same color list for the sticks as for the balls (so that the color of the # balls always matches the ends of the sticks), or using a different set of # PDB fields for the sticks. 'ColorSticksLikeBalls', either Yes or No, makes # this decision. If No, then 'StickPDBFields' says which PDB fields to # use for the stick coloring, with the same options as PDBFields above. # Default is No and Residue, respectively. # ColorSticksLikeBalls = No StickPDBFields = Residue # These three define the color for CPK atoms or Balls (in Ball and Stick model) # colored AllTheSame. Default is light purple: 0.6, 0.2, and 0.9. # AllAtomRed = 0.6 AllAtomGreen = 0.2 AllAtomBlue = 0.9 # These three define the color for Cylinders or Sticks (in Ball and Stick model) # colored AllTheSame. Default is light cyan: 0.2, 0.8, and 0.5. # AllBondRed = 0.2 AllBondGreen = 0.8 AllBondBlue = 0.5 # 'CylinderRadius' is the radius of the bonds when using the Cylinder model. # Default is 0.25. # CylinderRadius = 0.25 # If the Model is BallAndStick, 'BallRadiusType' determines how the balls # are sized; can be Proportional for size proportional to vdW radius, or # Constant. The next two options after this are thus related to this one. # Default is Proportional. # BallRadiusType = Proportional # If BallRadiusType is Proportional, 'Proportion' is the proportionality # constant; i.e. radius=(vdW radius)*Proportion. Default is 0.2. # Proportion = 0.2 # If BallRadiusType is Constant, 'BallRadius' is the radius for all the balls. # Default is 0.3. # BallRadius = 0.3 # For BallAndStick Model, 'OrderThickness' can be either Constant to make all # sticks the same radius, or Proportional to make thickness vary with bond # order. Default is Constant. # # See also the next option, and also the (Double,Triple,HighOrder)Factor # section below, as these can only be changed via this config file to # determine the relative thickness of higher-ordered bonds. # OrderThickness = Constant # 'StickRadius' is the radius of the bonds when OrderThickness above is # Constant, or the radius of single-order bonds when OrderThickness is # Proportional. Default is 0.1. # StickRadius = 0.1 # For a bond that has different colored ends, 'ColorSplit' says where to change # color along the length of the bond. If Equal, the color changes halfway. If # Proportional, the color changes at a point proportional to the 'Power' (see # this option below) of the vdW radii - so that a smaller atom will have a # smaller portion of the bond colored by that atom. If Shaded, the color will # change smoothly along the bond so that there is no sharp color change. # Default is Proportional. # ColorSplit = Proportional # These next several control the hydrogen bond calculator. # # 'FindHBonds' says whether or not to calculate hydrogen bonds. Default is # No. If Yes, 'HBondDashes' tells how many dashes to put in an average-length # hydrogen bond of 1.9A (default 3), and 'HBondRadius' is how thick to make # the hydrogen bond. # FindHBonds = no HBondDashes = 3 HBondRadius = 0.1 # 'HBondDonors' is a list of element symbols; hydrogens attached to elements # in this list can be hydrogen bond donors, default "N, O". 'HBondAcceptors' # is a list of which elements can accept hydrogen bonds, default "N, O". # # An H-bond is found under the following conditions: the H..A distance is # between 'MinDist' and 'MaxDist', the donor-hydrogen-acceptor angle is at least # 'MinDHAAngle' and all hydrogen-acceptor-(other atom) angles are at least # 'MinHARAngle'. Set MinDHA to near 180 if you only want to find very # straight H-bonds. See the manual for more detail. Defaults are MinDist 1.0, # MaxDist 3.1, MinDHAAngle 140, and MinHARAngle 60. # HBondDonors = N, O HBondAcceptors= N, O MinDist = 1.0 MaxDist = 3.1 MinDHAAngle = 140 MinHARAngle = 60 # These three define the color of the hydrogen bonds. Default is a bright # yellow: 'HBondRed' 1.0, 'HBondGreen' 1.0, and 'HBondBlue' 0.0. # HBondRed = 1.0 HBondGreen = 1.0 HBondBlue = 0.0 # These three define the background color. Default is black: 'BackgroundRed', # 'BackgroundGreen', and 'BacgkgroundBlue' all 0.0. # BackgroundRed = 0.0 BackgroundGreen = 0.0 BackgroundBlue = 0.0 # 'Orientation' is either Lansdscape or Portrait. Default is Landscape. # Remember that the pixel ratio of the long side to the short side must be # exactly 4/3. # Orientation = Landscape # 'View' says whether to use the Standard view (+X right, +Y up, and +Z into # the screen), or to have PovChem make a BestGuess to try to set up a view # such that as much of the molecule as possible is visible. Default is # Standard. # # If you want to set up your own camera angle/view, set View to UserDefined, # and then you *must* set the next two sets of options as well, and the value # of Orientation above will be ignored as the UserDefined settings will take # care of that. # View = BestGuess # If, and only if, View is UserDefined, then these will set up the camera # angle. Only do this if you are a real expert at POV-Ray scenes, because if # these are set improperly, your picture will be garbage! These options are # really only intended to allow other programs to interface with PovChem to # provide a precise view. # # 'Camera(X,Y,Z)' is the location of the camera. 'LookAt(X,Y,Z)' is the # point the camera is aimed at. 'Sky(X,Y,Z)' is a vector that must be # perpendicular to a vector from Camera to LookAt, that defines which direction # is up in the traced image. These vectors are directly analogous to the # "location", "look_at", and "sky" vectors in a POV-Ray scene. # CameraX = -30 CameraY = -25.0 CameraZ = 40 LookAtX = 0.0 LookAtY = 0.0 LookAtZ = 0.0 SkyX = -0.26295 SkyY = -0.717137 SkyZ = -0.645423 # If, and only if, View is UserDefined, then these will set up the size of the # view - both the aspect ratio and the "zoom factor". # # 'WindowDistance' defines the distance from the camera to the view window. # It is somewhat analogous to the POV-Ray "direction" vector, except it assumes # that this distance is along the line-of-sight from the camera to the LookAt # point. 'WindowHigh' and 'WindowWide' define the size and aspect ratio of the # view window that is assumed to be in a plane perpendicular to the line-of- # sight. # # Think of yourself at the camera location, looking through a window in a wall # WindowDistance away, at an object at the LookAt point. The size of the window # in the wall and the distance between you and the window (and also between # the window and the object) determines how much of the object behind it you # can see. # WindowDistance = 40.0 WindowHeight = 40 WindowWidth = 40 # 'StereoSeparationFactor' defines the distance between the left and right # eye locations in the stereo view, as a proportion of the distance between # the camera location and the center of the molecule. The default value of # 0.1 seems to look good; increase it for increased depth in the stereo- # viewed image. # # In "-default" mode, if 'MakeStereoPair' is Yes, the stereo pair files will # also be created, and if RunPovRay is also Yes (and POV-Ray is set up), then # the left and right images will be traced (and not the centered, mono image). # Default is No. # # DOS USERS! You must make your input filename 6 characters or less, otherwise # the left and right .pov files will overwrite each other. They are called # (basename)-left.pov and (basename)-right.pov, and the 6-characters allows # them to be distinguished as XXXXXX-l.pov and XXXXXX-r.pov, since the DOS # base filenames are just truncated. # StereoSeparationFactor = 0.10 MakeStereoPair = No ################################################ # OPTIONS MODIFIABLE ONLY VIA THIS CONFIG FILE # ################################################ # Define the POVRay option to turn on the ability to run POV-Ray from PovChem. # If you're using "-default" mode, you can also have PovChem call POV-Ray # to make your picture by setting 'RunPOVRay' to "Yes". If MakeStereoPair is # also "Yes", then RunPOVRay = "Yes" will cause PovChem to make the left and # right stereo pair, not the centered, mono image, when run in "-default" # mode. # # If you want to have PovChem call POV-Ray for you, you must also include the # full path for the program ('POVRay'), the full path to the standard include # files ('POVIncludeDir'), and the command-line options (except the filenames). # The 'POVRay' variable must come first! # # If you don't know how to use POV-Ray, I'd suggest leaving the 'POVOptions' # alone. See the POV-Ray manual for what these options mean. Don't put commas # between the options on this line. Users of POV-Ray 3.0 may need to add a # "-P" to the options when doing animations, so that POV-Ray will not wait # for you to hit a key after tracing each frame. # # No matter whether you do Landscape or Portrait, 'POVWidth' is the pixel # width of the image. The pixel height will be calculated with the appropriate # aspect ratio. # # If you aren't going to be running POV-Ray from PovChem, just comment out # or leave blank the "POVRay" line, and the next five options will be ignored. # #POVRay = d:\graphics\povray\povray.exe POVRay = /usr/local/bin/povray POVWidth = 640 POVOptions = +V -D +Q9 +A +FT +B32 RunPOVRay = No # This is the default POV texture for everything, a sort of shiny plastic # non-reflective texture with soft highlight. If you don't know how to use # POV-Ray, don't mess with these values or your model may look weird. # # If you are a POV-Ray expert, you can uncomment the 'UserFinish' line and # everything up to the mandatory last line containing only the '}'. It # must be a valid POV-Ray finish statement. # # If you're going to use the default texture, you must comment out *all* # the lines in the finish statment. # #UserFinish = finish { # ambient 0.2 # diffuse 0.7 # reflection 0.0 # brilliance 1.0 # phong 0.3 # phong_size 50 # specular 0.0 #} # The default texture is Plastic (without quotes), as defined just above, # but if you have defined your own finish above, you can name it here. # Otherwise just leave 'Finish' commented out. # #Finish = Plastic # If you want to view your pictures via PovChem, then uncomment this # 'Viewer' option, and supply an absolute path for a viewer that can read # the type of image POV-Ray generates - usually TGA (also called TARGA). # #Viewer = c:\util\dvpeg.exe Viewer = /usr/local/bin/xv # If ColorSplit is Proportional, 'Power' determines the power of the vdW radii # to which the point of color change is proportional. See the manual for # more detail. Default is 2.0. Power 1.0 is the same as halfway; higher # Power makes the color change more off-center. # Power = 2.0 # If OrderThickness (above) is PROPORTIONAL, then these factors are applied # to StickRadius to make thicker bonds for higer order; i.e., a double # bond will have radius StickRadius*DoubleFactor. Defaults are 1.5 for # DoubleFactor, 2.0 for TripleFactor, and 2.5 for HighOrderFactor (anything # beyond triple bonds). # DoubleFactor = 1.5 TripleFactor = 2.0 HighOrderFactor = 2.5 # 'MaxBondsPerAtom' is the maximum number of other atoms that can be bound # to a given atom, by any order of bond, including by a hydrogen bond. The # default is 5. The higher the number, the more memory required (especially # for large structures); increase this number if you get an error message # about bond space exceeded. MaxBondsPerAtom = 5 AICD-2.0.0/povchem/povchem.c0000775000175000017500000030732211215743000014462 0ustar zehaozehao/* * povchem.c; July 12, 1996. */ char *VERSION = "1.00"; /* * Copyright (C) 1995-1996 by Paul Thiessen (paul@ludwig.scs.uiuc.edu) * * This program is shareware and may be used freely for non-profit work. * It is not free for commercial use, however; see the legal info in the * Manual page (below). * * By using this program you are agreeing to abide by all applicable * copyright laws. You also are agreeing that the author cannot be held * liable for any losses incurred by the use of this program. * * For more on legal rights and authorship, and for instructions on how * to use the program, see * * http://ludwig.scs.uiuc.edu/~paul/Manual.html */ /* * To do someday, maybe: * - make clever color assignment manipulator * - make dynamic PDB tag constructor * - put in bond calculator? */ /*------------ THESE ARE THE ONLY USER-CONFIGURABLE OPTIONS -------------*/ /* * The maximum number of elements in the Hydrogen bond donors and acceptors * lists. */ #define MAX_H_BOND_ELEMENTS 10 /* * Basically these just define the floating point type (F_TYPE), the number * of significant figures (roughly) to which that type is accurate, and * the names of various mathematical functions. All of these probably won't * need to be changed, but if memory is extremely tight and you're processing * really big molecules, you can set F_TYPE to 'float' instead of 'double' * and on most machines this will save some space. */ #define F_TYPE double #define SF 15 #define SQRT sqrt #define COS cos #define SIN sin #define ACOS acos #define ASIN asin #define POW pow /*--------------- DO NOT MODIFY ANYTHING BELOW THIS LINE! ----------------*/ #include #include #include #include #include /* Basic models */ enum { CPK=1, BALLnSTICK, CYLINDER }; /* Coloring schemes */ enum { BY_ELEMENT=1, BY_PDB, ALL_THE_SAME, BY_PDB_SEPARATE }; /* BY_PDB options */ enum { PDB_RES=1, PDB_CH, PDB_RES_CH_SEQ, PDB_RES_ELEM }; /* How sticks/cylinders change color */ enum { SPLIT_EQUAL=1, SPLIT_PROPORTIONAL, SPLIT_SHADED }; /* Size of balls in ball and stick model */ enum { CONSTANT=1, PROPORTIONAL }; /* Image orientation */ enum { LANDSCAPE=1, PORTRAIT }; /* Background colors */ enum { BLACK=1, BLUE, WHITE }; /* Views */ enum { BEST_GUESS=1, STANDARD, USER_DEFINED }; #define FALSE 0 #define TRUE 1 #define U_INT unsigned int /* * Configuration file options. Default variables are in all caps, next * to their respective "real" variables. */ char *PERIODIC_TABLE_FILE= NULL; char *POVRAY= NULL; /* text variable assigned later - */ U_INT POV_WIDTH= 0; /* after parsing config file to */ char *POV_OPTIONS= NULL; /* avoid string memory waste. */ U_INT RUN_POVRAY= FALSE; char *VIEWER= NULL; char *FINISH= NULL; char *FINISH_DECLARATION= NULL; U_INT DEFAULT_MODEL= CYLINDER, model; U_INT DEFAULT_COLORMODEL= BY_ELEMENT, cylinderColorModel, sphereColorModel; U_INT DEFAULT_PDB_FIELDS= PDB_RES_CH_SEQ, sphereTagType=0; F_TYPE DEFAULT_CYLINDER_RADIUS= 0.25, cylinderRadius; U_INT DEFAULT_RADIUS_TYPE= PROPORTIONAL, ballSizeModel; F_TYPE DEFAULT_PROPORTIONALITY= 0.20; F_TYPE DEFAULT_BALL_RADIUS= 0.3, ballRadius; U_INT DEFAULT_THICKNESS= CONSTANT, cylinderSizeModel; F_TYPE DEFAULT_STICK_RADIUS= 0.1; F_TYPE DOUBLE_FACTOR= 1.5; F_TYPE TRIPLE_FACTOR= 2.0; F_TYPE HIGH_ORDER_FACTOR= 2.5; U_INT DEFAULT_STICKS_LIKE_BALLS= FALSE; U_INT DEFAULT_STICK_COLORMODEL= BY_PDB; U_INT DEFAULT_STICK_PDB_FIELDS= PDB_RES, stickTagType=0; U_INT DEFAULT_BOND_SPLIT= SPLIT_PROPORTIONAL, stickSplit; F_TYPE POWER= 2.0; F_TYPE DEFAULT_BALL_RED= 0.6; F_TYPE DEFAULT_BALL_GREEN= 0.2; F_TYPE DEFAULT_BALL_BLUE= 0.9; F_TYPE DEFAULT_STICK_RED= 0.2; F_TYPE DEFAULT_STICK_GREEN= 0.8; F_TYPE DEFAULT_STICK_BLUE= 0.5; U_INT DEFAULT_FIND_H_BONDS= FALSE; U_INT DEFAULT_H_BOND_DASHES= 3, HBondDashes; F_TYPE DEFAULT_H_BOND_RADIUS= 0.1, HBondRadius; char *H_BOND_DONORS= NULL; char *H_BOND_ACCEPTORS= NULL; F_TYPE DEFAULT_MINDIST= 1.0, HBondMinDist; F_TYPE DEFAULT_MAXDIST= 3.1, HBondMaxDist; F_TYPE DEFAULT_MIN_DHA_ANGLE= 140.0, HBondMinDHA; F_TYPE DEFAULT_MIN_HAR_ANGLE= 60.0, HBondMinHAR; F_TYPE DEFAULT_H_BOND_RED= 1.0; F_TYPE DEFAULT_H_BOND_GREEN= 1.0; F_TYPE DEFAULT_H_BOND_BLUE= 0.0; F_TYPE DEFAULT_BACKGROUND_RED= 0.0; F_TYPE DEFAULT_BACKGROUND_GREEN= 0.0; F_TYPE DEFAULT_BACKGROUND_BLUE= 0.0; U_INT DEFAULT_ORIENTATION= LANDSCAPE, imageOrientation; U_INT DEFAULT_VIEW= STANDARD, viewType; U_INT DEFAULT_MAKE_STEREO_PAIR= FALSE; F_TYPE STEREO_SEPARATION_FACTOR= 0.10; F_TYPE CAMERA_X= 0.0; F_TYPE CAMERA_Y= 0.0; F_TYPE CAMERA_Z= -20.0; F_TYPE LOOK_AT_X= 0.0; F_TYPE LOOK_AT_Y= 0.0; F_TYPE LOOK_AT_Z= 0.0; F_TYPE SKY_X= 0.0; F_TYPE SKY_Y= 1.0; F_TYPE SKY_Z= 0.0; F_TYPE DIRECTION= 2.0; F_TYPE WINDOW_UP= 1.0; F_TYPE WINDOW_RIGHT= 1.333; U_INT MAX_BONDS_PER_ATOM= 5; /*----------- end configuration file options ---------------*/ /*---------- macros -----------*/ #define VDW(INDEX) ((PeriodicTable[(Atoms[INDEX].Z)]).vdW) #define NAME(INDEX) ((PeriodicTable[(Atoms[INDEX].Z)]).name) #define ZNUM(INDEX) (Atoms[INDEX].Z) #define SERNUM(INDEX) (Atoms[INDEX].serNum) #define TAG(INDEX) (Atoms[INDEX].tag) #define X(INDEX) (Atoms[INDEX].x) #define Y(INDEX) (Atoms[INDEX].y) #define Z(INDEX) (Atoms[INDEX].z) #define RED(Z) ((PeriodicTable[Z]).r) #define GREEN(Z) ((PeriodicTable[Z]).g) #define BLUE(Z) ((PeriodicTable[Z]).b) #define DEGREES(rad) ((180.0/M_PI)*rad) #define RADIANS(deg) ((M_PI/180.0)*deg) unsigned long memAlloced=0; #define STRNCPY0(buf,pos,n) strncpy(buf,pos,n); buf[n]='\0' #define BOMB fclose(pdb); fclose(pov); fclose(inc); exit(EXIT_FAILURE) /*------------------- global variables and type def's ---------------*/ typedef struct { F_TYPE x, y, z; U_INT serNum; unsigned char Z; char *tag; } Atom; Atom *Atoms; U_INT nAtoms; U_INT *BondsTo; unsigned char *BondOrders; #define BoundTo(bond,index) (BondsTo[(bond)*MAX_BONDS_PER_ATOM+(index)]) #define BondOrder(bond,index) (BondOrders[(bond)*MAX_BONDS_PER_ATOM+(index)]) U_INT HBondDonors[MAX_H_BOND_ELEMENTS], nDonors; U_INT HBondAcceptors[MAX_H_BOND_ELEMENTS], nAcceptors; enum { ZERO=0, SINGLE, DOUBLE, TRIPLE, HIGH_ORDER, H_BOND }; /* bond orders */ U_INT nOrders[6]; char *orderTypes[]={"Zero_","Single_","Double_", "Triple_","High_Order_","H_"}; typedef struct { char *name; char symbol[3]; F_TYPE vdW, r, g, b; unsigned char isPresent; } Element; #define NUM_ELEMENTS 111 Element PeriodicTable[NUM_ELEMENTS+1]; FILE *pdb, *inc, *pov; U_INT isInteractive=TRUE; F_TYPE aveX=0.0, aveY=0.0, aveZ=0.0; F_TYPE minX=0.0, maxX=0.0, minY=0.0, maxY=0.0, minZ=0.0, maxZ=0.0; typedef struct { F_TYPE x, y, z; } Vector; Vector unitRight, Light, LeftEye, RightEye; typedef struct { F_TYPE r, g, b; } Color; Color Background, allSphereColor, allCylinderColor, HBondColor; typedef struct { char *name; F_TYPE r, g, b; void *next; } tagType; tagType *firstSphereTag=NULL, *firstCylinderTag=NULL; U_INT nSphereTags=0, nCylinderTags=0; typedef struct { U_INT serial; U_INT Z; char resName[4]; char chainID; U_INT resSeq; F_TYPE x, y, z; } PDBatomInfoType; #define FIND_SERIAL 0x01 #define FIND_Z 0x02 #define FIND_RESNAME 0x04 #define FIND_CHAINID 0x08 #define FIND_RESSEQ 0x10 #define FIND_COORDS 0x20 #define FIND_ALL (FIND_SERIAL | FIND_Z | FIND_RESNAME | FIND_CHAINID | \ FIND_RESSEQ | FIND_COORDS) char **cylinderEndTags; enum { MONO=1, LEFT_EYE, RIGHT_EYE }; char stereoPairCreated=FALSE; char *incName, *povName, *leftName=NULL, *rightName=NULL; /*-------- return a U_INT rounded from an F_TYPE ----------*/ U_INT Round(F_TYPE fVal) { double iVal, frac; frac=modf((double)fVal,&iVal); if (frac>=0.5) iVal+=1.0; return ((U_INT)iVal); } /*---- returns TRUE if a string contains only ' ', '\t', and '\n' ------*/ int isBlank(char *line) { char *pos; int blank=TRUE; if (line) { for (pos=line; *pos!='\0' && blank==TRUE; pos++) { if (*pos!=' ' && *pos!='\t' && *pos!='\n') blank=FALSE; } } else blank=FALSE; return blank; } /*--- converts a string to lower case, with first letter upper case ---*/ char *str_tolower(char *line) { char *pos; if (line && *line) { *line=toupper(*line); for (pos=line+1; *pos!='\0'; pos++) *pos=tolower(*pos); } return line; } /*---- makes a new string, keeping track of memory allocation ----*/ char *New_String(char **new, const char *old) { if ( ((*new)=strdup(old))==NULL ) { puts("FATAL: out of memory during strdup."); exit(EXIT_FAILURE); } else memAlloced+=strlen(*new)+1; return *new; } /*------ Parsing functions - for periodic table and config file -------*/ /*------- parses the hydrogen bond donor/acceptor lists --------*/ U_INT Determine_Z_From_Symbol(const char *symbol) { U_INT Z; for (Z=1; Z1.0) ERROR; *((F_TYPE *)var)=fVal; } else if (var==&DEFAULT_ORIENTATION) { if (strcmp(str_tolower(value),"Portrait")==0) DEFAULT_ORIENTATION=PORTRAIT; else if (strcmp(value,"Landscape")==0) DEFAULT_ORIENTATION=LANDSCAPE; else ERROR; } else if (var==&DEFAULT_VIEW) { if (strcmp(str_tolower(value),"Standard")==0) DEFAULT_VIEW=STANDARD; else if (strcmp(value,"Bestguess")==0) DEFAULT_VIEW=BEST_GUESS; else if (strcmp(value,"Userdefined")==0) DEFAULT_VIEW=USER_DEFINED; else ERROR; } else if (var==&CAMERA_X || var==&CAMERA_Y || var==&CAMERA_Z || var==&LOOK_AT_X || var==&LOOK_AT_Y || var==&LOOK_AT_Z || var==&SKY_X || var==&SKY_Y || var==&SKY_Z) { fVal=atof(value); *((F_TYPE *)var)=fVal; } else printf("Internal error at line %u! Contact the author.\n",lineNum); } parsing_error: if (error) { printf( "Warning: parsing error in line %u of \"%s\". This line will be ignored.\n", lineNum,*fileName); } } fclose(config); printf("Read configuration file \"%s\".\n",*fileName); /* * These are the text-based variables that didn't get initialized earlier * so that space wouldn't be wasted if they're specified in the config file. */ no_config: if (!PERIODIC_TABLE_FILE) New_String(&PERIODIC_TABLE_FILE,"periodic.tab"); if (!FINISH) New_String(&FINISH,"Plastic"); if (!FINISH_DECLARATION) New_String(&FINISH_DECLARATION,"\ finish {\n\ ambient 0.2\n\ diffuse 0.7\n\ reflection 0.0\n\ brilliance 1.0\n\ phong 0.3\n\ phong_size 50\n\ specular 0.0\n\ }\n\n"); if (POVRAY && (!POV_OPTIONS || !POV_WIDTH) ) { puts("Warning: to run POV-Ray from PovChem, you must define *all* the"); puts("associated options in the configuration file!\n"); POVRAY=NULL; RUN_POVRAY=FALSE; } if (!H_BOND_DONORS) New_String(&H_BOND_DONORS,"N,O"); if (!H_BOND_ACCEPTORS) New_String(&H_BOND_ACCEPTORS,"N,O"); return; } /*------------- set up Periodic Table --------------*/ void Parse_Periodic_Table(void) { FILE *table; char line[256], tmpName[80], *tok; U_INT error=FALSE, lineNum=0; int Z; if ((table=fopen(PERIODIC_TABLE_FILE,"r"))==NULL) { printf("Can't read the periodic table from \"%s\"!\n",PERIODIC_TABLE_FILE); perror("Reason"); exit(EXIT_FAILURE); } for (Z=0; Z1.0 || RED(Z)<0.0) ERROR; tok=strtok(NULL," \t,"); if (!tok) ERROR; GREEN(Z)=atof(tok); if (GREEN(Z)>1.0 || GREEN(Z)<0.0) ERROR; tok=strtok(NULL," \t,"); if (!tok) ERROR; BLUE(Z)=atof(tok); if (BLUE(Z)>1.0 || BLUE(Z)<0.0) ERROR; } parsing_error: if (error) { printf("Warning: error parsing line %u of \"%s\".\n",lineNum, PERIODIC_TABLE_FILE); if (Z!=-1) strcpy(PeriodicTable[Z].symbol,"?"); } } fclose(table); printf("Read periodic table \"%s\".\n",PERIODIC_TABLE_FILE); /* for (Z=0;Z=78) { STRNCPY0(symbol,line+76,2); if (*symbol==' ') pos=symbol+1; else pos=symbol; } else try=1; } if (try==1) { /* if not, try to determine from atom name */ pos=strpbrk(line+12, "ABCDEFGHIJKLMNOPQRSTUVWXYZabcdefghijklmnopqrstuvwxyz"); if (pos<(line+16)) { STRNCPY0(symbol,pos,2); if (pos==line+15) symbol[1]='\0'; pos=symbol; } else try=2; } if (try<2) { /* try to determine Z from 2 or 1-char string */ *pos=toupper(*pos); if (isalpha(*(pos+1))) { *(pos+1)=tolower(*(pos+1)); } else *(pos+1)='\0'; for (i=1; i<=NUM_ELEMENTS; i++) { if (strncmp(pos,PeriodicTable[i].symbol,2)==0) { Z=i; try=2; break; } } if (Z==0) { for (i=1; i<=NUM_ELEMENTS; i++) { if (strncmp(pos,PeriodicTable[i].symbol,1)==0) { Z=i; try=2; break; } } } } } if (Z==0) { printf("WARNING: Can't determine element of atom serial #%5s\n",line+6); printf("Assigning vdW %.5g, color <%.5g, %.5g, %.5g>.\n", PeriodicTable[0].vdW, PeriodicTable[0].r,PeriodicTable[0].g,PeriodicTable[0].b); } return Z; } F_TYPE Determine_Radius(U_INT Z) { switch (model) { case CPK: return PeriodicTable[Z].vdW; break; case BALLnSTICK: if (ballSizeModel==CONSTANT) return ballRadius; else return ballRadius*PeriodicTable[Z].vdW; break; case CYLINDER: default: return ballRadius; } } void Assign_Colors_To_Tags(U_INT *submodel) { tagType *tag; U_INT i, nTags; F_TYPE deg; if (submodel==&sphereColorModel) { tag=firstSphereTag; nTags=nSphereTags; } else { tag=firstCylinderTag; nTags=nCylinderTags; } printf("Coloring %u different tags...\n\n",nTags); for (i=0;i=0.0 && deg<120.0) { tag->r=1.0-deg/120.0; tag->g=1.0-tag->r; } else if (deg>=120.0 && deg<240.0) { tag->g=1.0-(deg-120.0)/120.0; tag->b=1.0-tag->g; } else { tag->b=1.0-(deg-240.0)/120.0; tag->r=1.0-tag->b; } tag=tag->next; } return; } /*---------- POV material (finish and pigment) statments and declarations ----------*/ void Write_Color_and_Atom_Declarations(void) { U_INT Z, i, nTags; tagType *tag; if (nOrders[H_BOND]) { fputs("// Unfortunately, if the atoms involved in hydrogen-bonding are\n",pov); fputs("// resized, the hydrogen bonds will not be spaced properly. You\n",pov); fputs("// will have to re-run PovChem and change the sizes there.\n\n",pov); } if (model==CPK || (model==BALLnSTICK && ballSizeModel==PROPORTIONAL) ) { if (model==BALLnSTICK) fprintf(pov,"#declare Proportionality_Constant = %.*g\n",SF,ballRadius); for (Z=0;Z\n", PeriodicTable[Z].name,RED(Z),GREEN(Z),BLUE(Z)); } } fputs("\n",pov); } if (sphereColorModel==ALL_THE_SAME) fprintf(pov,"#declare All_Atom_Color = color rgb <%.5g, %.5g, %.5g>\n\n", allSphereColor.r,allSphereColor.g,allSphereColor.b); if (sphereColorModel==BY_PDB) { if (ballSizeModel==CONSTANT) { fputs("#declare Atom_All =\n sphere {\n",pov); fputs(" <0,0,0>, All_Atom_Radius\n",pov); fprintf(pov," finish { %s }\n }\n\n",FINISH); } else { for (Z=0;Z, %s_Radius\n",PeriodicTable[Z].name); fprintf(pov," finish { %s }\n }\n",FINISH); } } fputs("\n",pov); } tag=firstSphereTag; nTags=nSphereTags; for (i=0;i\n", tag->name,tag->r,tag->g,tag->b); tag=tag->next; } } else if (model==CPK || sphereColorModel==BY_ELEMENT || ballSizeModel==PROPORTIONAL) { for (Z=0;Z, All_Atom_Radius\n",pov); else fprintf(pov," <0,0,0>, %s_Radius\n",PeriodicTable[Z].name); fputs( " texture {\n",pov); switch (sphereColorModel) { case BY_ELEMENT: fprintf(pov," pigment { color Atom_%s_Color }\n", PeriodicTable[Z].name); break; case ALL_THE_SAME: fputs( " pigment { color All_Atom_Color }\n",pov); break; } fprintf(pov," finish { %s }\n }\n }\n",FINISH); } } } else if (sphereColorModel==ALL_THE_SAME) { fputs( "#declare Atom_All =\n sphere {\n",pov); fputs( " <0,0,0>, All_Atom_Radius\n",pov); fputs( " texture {\n",pov); fputs( " pigment { color All_Atom_Color }\n",pov); fprintf(pov," finish { %s }\n }\n }\n",FINISH); } fputs("\n",pov); return; } void Write_Bond_Declarations(void) { U_INT i; tagType *tag; F_TYPE factors[5]; factors[0]=0.0; factors[1]=1.0; factors[2]=DOUBLE_FACTOR; factors[3]=TRIPLE_FACTOR; factors[4]=HIGH_ORDER_FACTOR; if (nOrders[H_BOND]) { fprintf(pov,"#declare H_Bond_Radius = %.*g\n",SF,HBondRadius); fprintf(pov,"#declare H_Bond_Color = color rgb <%.5g, %.5g, %.5g>\n", HBondColor.r,HBondColor.g,HBondColor.b); fputs( "#declare H_Bond =\n cylinder {\n",pov); fputs( " <0,0,0>, <1,0,0>, H_Bond_Radius\n",pov); fputs( " texture {\n",pov); fputs( " pigment { H_Bond_Color }\n",pov); fprintf(pov," finish { %s }\n }\n }\n\n",FINISH); } if (model==CYLINDER) fputs("#declare All_Bond_Radius = All_Atom_Radius\n\n",pov); else { if (cylinderSizeModel==CONSTANT) fprintf(pov,"#declare All_Bond_Radius = %.*g\n\n",SF,cylinderRadius); else { fprintf(pov,"#declare Single_Bond_Radius = %.*g\n",SF,cylinderRadius); for (i=DOUBLE;i<=HIGH_ORDER;i++) { if (nOrders[i]) fprintf(pov,"#declare %sBond_Radius = Single_Bond_Radius*%.*g\n", orderTypes[i],SF,factors[i]); } fputs("\n",pov); } } if (cylinderColorModel==ALL_THE_SAME) fprintf(pov,"#declare All_Bond_Color = color rgb <%.5g, %.5g, %.5g>\n\n", allCylinderColor.r,allCylinderColor.g,allCylinderColor.b); fputs( "#declare Bond =\n cylinder {\n",pov); if (cylinderSizeModel==CONSTANT) fputs( " <0,0,0>, <1,0,0>, All_Bond_Radius\n",pov); else fputs( " <0,0,0>, <1,0,0>, 1\t\t// leave as 1 - will be scaled later.\n",pov); if (cylinderColorModel==ALL_THE_SAME) { fputs( " texture {\n",pov); fprintf(pov," pigment { All_Bond_Color }\n"); fprintf(pov," finish { %s }\n }\n",FINISH); } else fprintf(pov," finish { %s }\n",FINISH); fputs( " }\n\n",pov); if (cylinderColorModel==BY_PDB && firstCylinderTag!=firstSphereTag) { tag=firstCylinderTag; for (i=0;i\n", tag->name,tag->r,tag->g,tag->b); tag=tag->next; } } return; } /*--------- math to determine distance between two points, and bond angle between three Atoms -------*/ F_TYPE Distance(F_TYPE x1, F_TYPE y1, F_TYPE z1, F_TYPE x2, F_TYPE y2, F_TYPE z2) { return SQRT((x2-x1)*(x2-x1)+(y2-y1)*(y2-y1)+(z2-z1)*(z2-z1)); } F_TYPE Angle(U_INT A, U_INT B, U_INT C) { F_TYPE BAdist, BCdist, BAdotBC; /* ... determine A-B-C angle */ /* from cos(angle)=(BA.BC)/|BA||BC| */ BAdist=Distance(X(A),Y(A),Z(A),X(B),Y(B),Z(B)); BCdist=Distance(X(C),Y(C),Z(C),X(B),Y(B),Z(B)); if (BAdist==0.0 || BCdist==0.0) return 0.0; BAdotBC=(X(A)-X(B))*(X(C)-X(B))+ (Y(A)-Y(B))*(Y(C)-Y(B))+ (Z(A)-Z(B))*(Z(C)-Z(B)); return DEGREES(ACOS(BAdotBC/(BAdist*BCdist))); } /*------------- reads a (possibly null) string from stdin ------------*/ char *Get_User_Input(char *string) { int i=0; do { scanf("%c",&string[i]); } while (string[i++]!='\n'); string[i-1]='\0'; return string; } /*------------ write the POV sphere with appropriate element & radius ----------*/ #define RAND_360 ((360.0/MAXINT)*random()) void Write_Atom(F_TYPE x, F_TYPE y, F_TYPE z, U_INT Z, char *tag) { aveX+=x; /* need these to set up camera location later... */ aveY+=y; aveZ+=z; if (xmaxX) maxX=x; if (ymaxY) maxY=y; if (zmaxZ) maxZ=z; if (sphereColorModel==BY_PDB) { if (model==CPK || (model==BALLnSTICK && ballSizeModel==PROPORTIONAL) ) fprintf(inc,"object { Atom_%s\n",PeriodicTable[Z].name); else fputs( "object { Atom_All\n",inc); fprintf(inc," pigment { color Atom_%s_Color }\n ",tag); } else fprintf(inc,"object { Atom_%s ",tag); /* fprintf(inc,"\n rotate <%.1f, %.1f, %.1f>\n ", RAND_360,RAND_360,RAND_360); */ fprintf(inc,"translate <%.*g, %.*g, %.*g> }\n",SF,x,SF,y,SF,z); if (model==CPK || sphereColorModel==BY_ELEMENT || cylinderColorModel==BY_ELEMENT || ballSizeModel==PROPORTIONAL) PeriodicTable[Z].isPresent=TRUE; return; } void Parse_PDB_Line(char *line, PDBatomInfoType *atom, U_INT searchFlags) { char temp[9]; int i; if (searchFlags & FIND_SERIAL) { STRNCPY0(temp,line+6,5); atom->serial=atoi(temp); } if (searchFlags & FIND_Z) atom->Z=Determine_Z_From_PDB(line); if (searchFlags & FIND_RESNAME) { STRNCPY0(temp,line+17,3); for (i=0;temp[i]==' ';i++) {} strcpy(atom->resName,&temp[i]); for (i=2;(atom->resName[i]==' ' && i>=0);i--) atom->resName[i]='\0'; } if (searchFlags & FIND_CHAINID) { atom->chainID=line[21]; if (atom->chainID==' ') atom->chainID='_'; } if (searchFlags & FIND_RESSEQ) { STRNCPY0(temp,line+22,4); atom->resSeq=atoi(temp); } if (searchFlags & FIND_COORDS) { STRNCPY0(temp,line+30,8); atom->x=(F_TYPE)atof(temp); STRNCPY0(temp,line+38,8); atom->y=(F_TYPE)atof(temp); STRNCPY0(temp,line+46,8); atom->z=(F_TYPE)(-atof(temp)); /* NOTE: POV Z axis is mirror of PDB's */ } return; } char *Make_Tag_From_PDB_Info(PDBatomInfoType info, U_INT *submodel) { static char tag[80], tmp[80]; char defaultFields; U_INT length, *choice; if (submodel==&sphereColorModel) { choice=&sphereTagType; defaultFields=DEFAULT_PDB_FIELDS; } else { choice=&stickTagType; defaultFields=DEFAULT_STICK_PDB_FIELDS; } if (*choice==0) { if (isInteractive) { switch (model) { case CPK: strcpy(tmp, "Atoms"); strcpy(tmp+40," "); break; case CYLINDER: strcpy(tmp, "Cylinders"); strcpy(tmp+40," "); break; case BALLnSTICK: default: if (submodel==&sphereColorModel) { strcpy(tmp, "Balls"); strcpy(tmp+40," "); } else { strcpy(tmp, "Sticks"); strcpy(tmp+40," "); } break; } puts(""); printf("Tag %s by: 1) Residue\n",tmp); printf(" %s 2) Chain\n",tmp+40); printf(" %s 3) Residue + Chain + Sequence number\n",tmp+40); printf(" %s 4) Residue + Element\n",tmp+40); printf("Choice [%u] ? ",defaultFields); *choice=(Get_User_Input(tmp)[0]=='\0' ? defaultFields : (char)atoi(tmp)); if (*choice<1 || *choice>4) *choice=defaultFields; puts(""); } else *choice=defaultFields; } switch (*choice) { case 1: strcpy(tag,info.resName); break; case 2: tag[0]=info.chainID; tag[1]='\0'; break; case 3: strcpy(tag,info.resName); strcat(tag,"_"); length=strlen(tag); tag[length]=info.chainID; tag[length+1]='_'; sprintf(&(tag[length+2]),"%u",info.resSeq); break; case 4: strcpy(tag,PeriodicTable[info.Z].name); strcat(tag,"_"); strcat(tag,info.resName); break; } return tag; } void Make_Tag_List(tagType **firstTag, U_INT *nTags) { tagType *currentTag, *prevTag; char tmp[81], currentName[80]; PDBatomInfoType atom; char isInList; for ( ; (fgets(tmp,81,pdb))!=NULL && strncmp(tmp,"END ",6)!=0 ; ) { if (strncmp(tmp,"ATOM ",6)==0 || strncmp(tmp,"HETATM",6)==0) { Parse_PDB_Line(tmp,&atom, (FIND_Z | FIND_RESNAME | FIND_CHAINID | FIND_RESSEQ)); if (nTags==&nSphereTags) strcpy(currentName,Make_Tag_From_PDB_Info(atom,&sphereColorModel)); else strcpy(currentName,Make_Tag_From_PDB_Info(atom,&cylinderColorModel)); isInList=FALSE; currentTag=*firstTag; prevTag=NULL; do { if (currentTag!=NULL) { if (strcmp(currentName,currentTag->name)==0) { isInList=TRUE; } else { prevTag=currentTag; currentTag=currentTag->next; } } if (currentTag==NULL) { if ((currentTag=(tagType *)malloc(sizeof(tagType)))==NULL) { puts("FATAL: Not enough memory for even one more tag!"); exit(EXIT_FAILURE); } else { memAlloced+=sizeof(tagType); (*nTags)++; New_String(&(currentTag->name),currentName); currentTag->next=NULL; currentTag->r=currentTag->g=currentTag->b=0.0; isInList=TRUE; if (*firstTag==NULL) { printf("\nFound tags: %s",currentTag->name); *firstTag=currentTag; } else { prevTag->next=currentTag; printf(", %s",currentTag->name); } } } } while (isInList==FALSE); } } puts("\n"); rewind(pdb); return; } /*------------- to write out a POV cylinder for the bond -----------------*/ /* Okay, I know this is a roundabout way of doing it, but it has to be this way in order to be able to put any arbitrary object in place of a bond, just in case I wanted to do that someday... :) Also, this allows split-color bonds to be made out of a single cylinder with an appropriate color map. Anyway, this assumes the bond is originally a cylinder from <0,0,0> to <1,0,0> of proper radius. Then 1) color and finish it if necessary, 2) scale it up to the right length, 3) rotate around two angles about the Y and Z axes to align the bond along the proper vector, and 4) translate the thing into place. */ void Write_Cylinder(F_TYPE x1, F_TYPE y1, F_TYPE z1, F_TYPE x2, F_TYPE y2, F_TYPE z2, char *radiusType, char *tag1, char *tag2, F_TYPE vdW1, F_TYPE vdW2) { F_TYPE length, dy, theta, phi, proportion; char type[10], tmp[80]; length=Distance(x1,y1,z1,x2,y2,z2); if (length==0.0) return; if (radiusType==orderTypes[H_BOND]) fputs( "object { H_Bond\n",inc); else { fputs( "object { Bond\n",inc); if (model==BALLnSTICK && cylinderSizeModel==PROPORTIONAL) fprintf(inc," scale <1, %sBond_Radius, %sBond_Radius>\n", radiusType,radiusType); } if (radiusType==orderTypes[H_BOND]) type[0]='\0'; else if (cylinderColorModel==BY_PDB && firstCylinderTag!=firstSphereTag) strcpy(type,"Bond_"); else strcpy(type,"Atom_"); if (radiusType!=orderTypes[H_BOND] && cylinderColorModel!=ALL_THE_SAME) { if (strcmp(tag1,tag2)==0) { fprintf(inc," pigment { color %s%s_Color }\n",type,tag1); } else { fputs( " pigment {\n",inc); fputs( " gradient x\n",inc); fputs( " color_map {\n",inc); switch (stickSplit) { case SPLIT_EQUAL: fprintf(inc," [0.5 color %s%s_Color ]\n",type,tag1); fprintf(inc," [0.5 color %s%s_Color ]\n }\n }\n",type,tag2); break; case SPLIT_PROPORTIONAL: proportion=POW(vdW1,POWER)/ (POW(vdW1,POWER)+POW(vdW2,POWER)); fprintf(inc," [%.5g color %s%s_Color ]\n", proportion,type,tag1); fprintf(inc," [%.5g color %s%s_Color ]\n }\n }\n", proportion,type,tag2); break; case SPLIT_SHADED: fprintf(inc," [0.15 color %s%s_Color ]\n",type,tag1); fprintf(inc," [0.85 color %s%s_Color ]\n }\n }\n",type,tag2); break; } } } fprintf(inc," scale <%.*g, 1, 1>\n",SF,length); phi=ACOS((y2-y1)/length); sprintf(tmp," rotate <0, 0, %.*g>\n",SF,DEGREES(-phi)+90.0); if (strcmp(tmp," rotate <0, 0, 0>\n")!=0) fprintf(inc,"%s",tmp); dy=SQRT((x2-x1)*(x2-x1)+(z2-z1)*(z2-z1)); if (dy!=0.0) { theta=ACOS((x2-x1)/dy); sprintf(tmp," rotate <0, %.*g, 0>\n",SF, (z2-z1)>0.0 ? DEGREES(-theta) : DEGREES(theta)); if (strcmp(tmp," rotate <0, 0, 0>\n")!=0) fprintf(inc,"%s",tmp); } fprintf(inc," translate <%.*g, %.*g, %.*g> }\n",SF,x1,SF,y1,SF,z1); return; } /*---------- find indexes to the "Atoms" array of the atoms given by their serial number ----------------------------*/ #define FIRST 1 #define SECOND 2 char Find_Indexes(U_INT serNumA, U_INT serNumB, U_INT *indexA, U_INT *indexB) { U_INT i, found=0; if (serNumA>0 && Atoms[serNumA-1].serNum==serNumA) { *indexA=serNumA-1; found|=FIRST; /* serial #'s usually in order. */ } if (serNumB>0 && Atoms[serNumB-1].serNum==serNumB) { *indexB=serNumB-1; found|=SECOND; } for ( i=0; (i HIGH_ORDER) *tmpO=HIGH_ORDER; tmpO=&(BondOrder(indexB,b)); if ( ++(*tmpO) > HIGH_ORDER) *tmpO=HIGH_ORDER; } } return; } /*-- function to find the positions of ALL bond ends and write cylinders ---*/ void Write_Bonds(void) { char *name1, *name2, *radiusType; unsigned char order; U_INT index1, index2, i, j, nDashes; F_TYPE proportion, proportion2, atomRadius1, atomRadius2; F_TYPE a1, b1, c1, a2, b2, c2, length, dashSep; nOrders[SINGLE]=nOrders[DOUBLE]=nOrders[TRIPLE]= nOrders[HIGH_ORDER]=nOrders[H_BOND]=0; for (index1=0; index1index1) { order=BondOrder(index1,j); (nOrders[order])++; radiusType=orderTypes[order]; if (order==H_BOND) { atomRadius1=Determine_Radius(Atoms[index1].Z); atomRadius2=Determine_Radius(Atoms[index2].Z); length=Distance(X(index1),Y(index1),Z(index1), X(index2),Y(index2),Z(index2)); proportion=(atomRadius1)/length; proportion2=(atomRadius2)/length; a1=X(index1)+proportion*(X(index2)-X(index1)); b1=Y(index1)+proportion*(Y(index2)-Y(index1)); c1=Z(index1)+proportion*(Z(index2)-Z(index1)); a2=X(index2)+proportion2*(X(index1)-X(index2)); b2=Y(index2)+proportion2*(Y(index1)-Y(index2)); c2=Z(index2)+proportion2*(Z(index1)-Z(index2)); dashSep=1.9/(2.0*HBondDashes+1.0); nDashes=Round((length/dashSep-1.0)/2.0); for (i=0;iZERO && tmp=HBondMinDist && HAdist<=HBondMaxDist) { /* check distance */ DHAangle=Angle(D,indexH,A); if (DHAangle>=HBondMinDHA) { /* check DHA angle */ for (R=0;RZERO && /* if too small, no go */ tmpr; defCol.g=color->g; defCol.b=color->b; do { if (*input=='\0') { color->r=defCol.r; color->g=defCol.g; color->b=defCol.b; return; } okay=TRUE; entry=strtok(input," ,"); if (entry) { color->r=(F_TYPE)strtod(entry,&endptr); if (endptr==(char *)entry || color->r<0.0 || color->r>1.0) { okay=FALSE; goto problem; } } else { okay=FALSE; goto problem; } entry=strtok(NULL," ,"); if (entry) { color->g=(F_TYPE)strtod(entry,&endptr); if (endptr==(char *)entry || color->g<0.0 || color->g>1.0) { okay=FALSE; goto problem; } } else { okay=FALSE; goto problem; } entry=strtok(NULL," ,"); if (entry) { color->b=(F_TYPE)strtod(entry,&endptr); if (endptr==(char *)entry || color->b<0.0 || color->b>1.0) { okay=FALSE; } } else { okay=FALSE; } problem: if (!okay) { puts("You must give me a comma or space-separated list of three"); puts("values between 0.0 and 1.0.\n"); printf("What color [%.5g, %.5g, %.5g] ? ",defCol.r,defCol.g, defCol.b); Get_User_Input(input); } } while (okay==FALSE); return; } /* * This function rotates a point around an arbitrary axis through the origin. */ void Apply_Rotation(F_TYPE axisX, F_TYPE axisY, F_TYPE axisZ, F_TYPE radians, F_TYPE *pointX, F_TYPE *pointY, F_TYPE *pointZ) { F_TYPE lengthP, lengthA, scale, lengthPC; Vector C, H, V; /* * C is a point along A (the axis). The plane perpendicular to A that * intersects axis A at point C also contains P, the point to be rotated. * Unit vector H points from C to P, and defines the "horizontal" axis in the * plane. V, the vertical unit length in the plane, is the cross-product of H * and A. R, the point resulting from rotating P theta radians around A, is * then C + |PC|*V*sin(theta) + |PC|*H*cos(theta). */ lengthA=Distance(0.0,0.0,0.0,axisX,axisY,axisZ); lengthP=Distance(0.0,0.0,0.0,*pointX,*pointY,*pointZ); if (lengthP==0.0) return; scale=((*pointX)*axisX+(*pointY)*axisY+(*pointZ)*axisZ)/(lengthA*lengthA); C.x=axisX*scale; C.y=axisY*scale; C.z=axisZ*scale; H.x=(*pointX)-C.x; H.y=(*pointY)-C.y; H.z=(*pointZ)-C.z; lengthPC=Distance(C.x,C.y,C.z,*pointX,*pointY,*pointZ); if (lengthPC==0.0) { return; } V.x=axisY*H.z-axisZ*H.y; V.y=axisZ*H.x-axisX*H.z; V.z=axisX*H.y-axisY*H.x; H.x/=lengthPC; H.y/=lengthPC; /* make H a unit vector */ H.z/=lengthPC; scale=Distance(0.0,0.0,0.0,V.x,V.y,V.z); V.x/=scale; V.y/=scale; /* make V a unit vector */ V.z/=scale; *pointX=C.x+V.x*lengthPC*SIN(radians)+H.x*lengthPC*COS(radians); *pointY=C.y+V.y*lengthPC*SIN(radians)+H.y*lengthPC*COS(radians); *pointZ=C.z+V.z*lengthPC*SIN(radians)+H.z*lengthPC*COS(radians); return; } /*---------------- camera set up routines --------------------*/ #define MULT (2.0) /* to guess camera distance, defaults to */ /* MULT * maximum spread in X, Y, or Z */ void Set_Up_View(void) { F_TYPE Xspread, Yspread, Zspread, length, theta, lengthS; char user[80], defaultBG, choice; Vector lineOfSight; Xspread=maxX-minX; Yspread=maxY-minY; Zspread=maxZ-minZ; if (isInteractive) { puts("\nDo you want: 1) Best-guess View"); puts( " 2) Standard View along -Z, +Y up, +X right"); puts( " 3) User-defined View"); printf("Choice [%u] ? ",DEFAULT_VIEW); viewType=( (Get_User_Input(user)[0]=='\0') ? DEFAULT_VIEW : atoi(user) ); if (viewType<1 || viewType>3) viewType=DEFAULT_VIEW; puts(""); } else viewType=DEFAULT_VIEW; if (viewType!=USER_DEFINED) { if (isInteractive) { puts( "Make the image orientation: 1) Landscape"); puts( " 2) Portrait"); printf("Choice [%u] ? ",DEFAULT_ORIENTATION); imageOrientation= ((Get_User_Input(user)[0]=='\0') ? DEFAULT_ORIENTATION : atoi(user)); if (imageOrientation<1 || imageOrientation>2) imageOrientation=DEFAULT_ORIENTATION; puts(""); } else imageOrientation=DEFAULT_ORIENTATION; } if (viewType==USER_DEFINED) { if (WINDOW_UP==0.0 || WINDOW_RIGHT==0.0) { puts("Fatal: Window has zero width or height! Aborting.\n"); exit(EXIT_FAILURE); } } else { CAMERA_X=LOOK_AT_X=aveX; /* camera will be moved later */ CAMERA_Y=LOOK_AT_Y=aveY; CAMERA_Z=LOOK_AT_Z=aveZ; DIRECTION=2.0; SKY_X=SKY_Y=SKY_Z=0.0; unitRight.x=unitRight.y=unitRight.z=0.0; switch (imageOrientation) { case LANDSCAPE: WINDOW_UP=1.0; WINDOW_RIGHT=1.333; break; case PORTRAIT: WINDOW_UP=1.333; WINDOW_RIGHT=1.0; break; } } switch (viewType) { case BEST_GUESS: if (Yspread>Xspread) { if (Zspread>Yspread) { /* Z>Y>X */ if (imageOrientation==LANDSCAPE) { CAMERA_X+=Zspread*MULT; SKY_Y=1.0; unitRight.z=1.0; } else { CAMERA_X+=Zspread*MULT; SKY_Z=1.0; unitRight.y=-1.0; } } else { if (Zspread>Xspread) { /* Y>Z>X */ if (imageOrientation==LANDSCAPE) { CAMERA_X+=Yspread*MULT; SKY_Z=1.0; unitRight.y=-1.0; } else { CAMERA_X+=Yspread*MULT; SKY_Y=1.0; unitRight.z=1.0; } } else { /* Y>X>Z */ if (imageOrientation==LANDSCAPE) { CAMERA_Z-=Yspread*MULT; SKY_X=1.0; unitRight.y=-1.0; } else { CAMERA_Z-=Yspread*MULT; SKY_Y=1.0; unitRight.x=1.0; } } } } else { if (Zspread>Xspread) { /* Z>X>Y */ if (imageOrientation==LANDSCAPE) { CAMERA_Y+=Zspread*MULT; SKY_X=1.0; unitRight.z=-1.0; } else { CAMERA_Y+=Zspread*MULT; SKY_Z=1.0; unitRight.x=1.0; } } else { if (Zspread>Yspread) { /* X>Z>Y */ if (imageOrientation==LANDSCAPE) { CAMERA_Y+=Xspread*MULT; SKY_Z=1.0; unitRight.x=1.0; } else { CAMERA_Y+=Xspread*MULT; SKY_X=1.0; unitRight.z=-1.0; } } else { /* X>Y>Z */ if (imageOrientation==LANDSCAPE) { CAMERA_Z-=Xspread*MULT; SKY_Y=1.0; unitRight.x=1.0; } else { CAMERA_Z-=Xspread*MULT; SKY_X=1.0; unitRight.y=-1.0; } } } } break; case STANDARD: if (imageOrientation==LANDSCAPE) CAMERA_Z-=Xspread*MULT; else CAMERA_Z-=Yspread*MULT; SKY_Y=1.0; /* look along Z, sky along y */ unitRight.x=1.0; break; case USER_DEFINED: lineOfSight.x=LOOK_AT_X-CAMERA_X; lineOfSight.y=LOOK_AT_Y-CAMERA_Y; lineOfSight.z=LOOK_AT_Z-CAMERA_Z; unitRight.x=SKY_Y*lineOfSight.z-SKY_Z*lineOfSight.y; unitRight.y=SKY_Z*lineOfSight.x-SKY_X*lineOfSight.z; unitRight.z=SKY_X*lineOfSight.y-SKY_Y*lineOfSight.x; length=Distance(0.0,0.0,0.0,unitRight.x,unitRight.y,unitRight.z); if (length==0.0) { puts("Fatal: error due to contradictory or meaningless camera,"); puts("look at, or sky vectors. Aborting.\n"); exit(EXIT_FAILURE); } unitRight.x/=length; unitRight.y/=length; unitRight.z/=length; length=Distance(0.0,0.0,0.0,lineOfSight.x,lineOfSight.y,lineOfSight.z); lengthS=Distance(0.0,0.0,0.0,SKY_X,SKY_Y,SKY_Z); SKY_X/=lengthS; SKY_Y/=lengthS; /* make Sky unit length */ SKY_Z/=lengthS; theta=ACOS( (SKY_X*lineOfSight.x+SKY_Y*lineOfSight.y+SKY_Z*lineOfSight.z)/ (length) ); if ( DEGREES(theta)>90.0001 || DEGREES(theta)<89.9999 ) { /* puts("\nWarning: sky vector not perpendicular to line of sight!"); puts("Applying correction.\n"); */ Apply_Rotation(unitRight.x,unitRight.y,unitRight.z, theta-M_PI_2, &SKY_X,&SKY_Y,&SKY_Z); } break; } if (isInteractive) { puts( "Do you want the background: 1) Black"); puts( " 2) White"); puts( " 3) Dark blue"); puts( " 4) Other"); if (DEFAULT_BACKGROUND_RED+ DEFAULT_BACKGROUND_GREEN+ DEFAULT_BACKGROUND_BLUE==0.0) defaultBG=1; else defaultBG=4; printf("Choice [%u] ? ",defaultBG); choice= ( (Get_User_Input(user)[0]=='\0') ? defaultBG : atoi(user) ); if (choice<1 || choice>4) choice=defaultBG; puts(""); } else choice=4; switch (choice) { case 1: Background.r=Background.g=Background.b=0.0; break; case 2: Background.r=Background.g=Background.b=1.0; break; case 3: Background.r=0.0; Background.g=0.0; Background.b=0.19608; break; case 4: default: Background.r=DEFAULT_BACKGROUND_RED; Background.g=DEFAULT_BACKGROUND_GREEN; Background.b=DEFAULT_BACKGROUND_BLUE; if (isInteractive) { printf("What color [%.5g, %.5g, %.5g] ? ",DEFAULT_BACKGROUND_RED, DEFAULT_BACKGROUND_GREEN,DEFAULT_BACKGROUND_BLUE); Parse_Colors(Get_User_Input(user),&Background); puts(""); } break; } return; } /*------------- writes the main header .pov file ------------------*/ void Write_POV_Header(U_INT whichEye, char *fileName) { F_TYPE cameraDist, eyeDist, XZproj, rot1_Z, rot2_X, rot3_Y; Vector lineOfSight, eye, eyeOffset, invSky; char tmp[256]; if ( (pov=fopen(fileName,"w"))==0 ) { printf("Can't write pov header file \"%s\"\n",fileName); perror("Reason"); return; } fprintf(pov,"// This file was created by PovChem version %s\n\n",VERSION); /* * If viewType is USER_DEFINED, then the camera will be initially at the * origin, then rotated, then translated into place. Otherwise the camera is * put directly into place. * * This function calculates all appropriate camera positions and angles, * and light positions, including slight camera offset for stereo images. */ cameraDist=Distance(CAMERA_X,CAMERA_Y,CAMERA_Z,LOOK_AT_X,LOOK_AT_Y,LOOK_AT_Z); eye.x=CAMERA_X; eye.y=CAMERA_Y; eye.z=CAMERA_Z; if (whichEye!=MONO) { eyeOffset.x=unitRight.x*cameraDist*(STEREO_SEPARATION_FACTOR/2.0); eyeOffset.y=unitRight.y*cameraDist*(STEREO_SEPARATION_FACTOR/2.0); eyeOffset.z=unitRight.z*cameraDist*(STEREO_SEPARATION_FACTOR/2.0); if (whichEye==LEFT_EYE) { eyeOffset.x=-eyeOffset.x; eyeOffset.y=-eyeOffset.y; eyeOffset.z=-eyeOffset.z; } eye.x+=eyeOffset.x; eye.y+=eyeOffset.y; /* change view position if for stereo image */ eye.z+=eyeOffset.z; } eyeDist=Distance(eye.x,eye.y,eye.z, LOOK_AT_X,LOOK_AT_Y,LOOK_AT_Z); /* * Always set up the basic camera view window first, with camera placed at * the origin, looking along +Z, sky along +Y. */ fprintf(pov,"#declare Camera_Position = < %.6g, %.6g, %.6g >\n\n", eye.x,eye.y,eye.z); fputs( "camera{\n",pov); fputs( " location < 0, 0, 0 >\n",pov); fprintf(pov," direction < 0, 0, %.6g >\n",DIRECTION); fprintf(pov," look_at < 0, 0, %.6g >\n",eyeDist); fputs( " sky < 0, 1, 0 >\n",pov); fprintf(pov," up < 0, %.6g, 0 >\n",WINDOW_UP); fprintf(pov," right < %.6g, 0, 0 >\n",WINDOW_RIGHT); /* * Tricky: rotate the camera into the right direction line of sight vector. * The look_at vector (as above, initially along +Z) and the sky vector * (initially along +Y) must be correctly rotated into their defined values. * Then translate the camera into place. All this is necessary because POV * seems to do some weird things to move the camera instead of rotating it * when a "sky" is defined. */ lineOfSight.x=LOOK_AT_X-eye.x; lineOfSight.y=LOOK_AT_Y-eye.y; lineOfSight.z=LOOK_AT_Z-eye.z; XZproj=SQRT((lineOfSight.x*lineOfSight.x)+(lineOfSight.z*lineOfSight.z)); if (XZproj==0.0) { rot2_X= (lineOfSight.y>0.0) ? -M_PI_2 : M_PI_2; rot3_Y=0.0; } else { rot2_X=-ASIN(lineOfSight.y/eyeDist); rot3_Y= (lineOfSight.x>0.0) ? ACOS(lineOfSight.z/XZproj) : -ACOS(lineOfSight.z/XZproj); } invSky.x=SKY_X; invSky.y=SKY_Y; invSky.z=SKY_Z; Apply_Rotation(0.0,1.0,0.0,-rot3_Y,&(invSky.x),&(invSky.y),&(invSky.z)); Apply_Rotation(1.0,0.0,0.0,-rot2_X,&(invSky.x),&(invSky.y),&(invSky.z)); rot1_Z= (invSky.x>0.0) ? -ACOS(invSky.y) : ACOS(invSky.y); sprintf(tmp," rotate < 0, 0, %.7g >\n",DEGREES(rot1_Z)); if (strcmp(tmp," rotate < 0, 0, 0 >\n")!=0) fprintf(pov,"%s",tmp); sprintf(tmp," rotate < %.7g, 0, 0 >\n",DEGREES(rot2_X)); if (strcmp(tmp," rotate < 0, 0, 0 >\n")!=0) fprintf(pov,"%s",tmp); sprintf(tmp," rotate < 0, %.7g, 0 >\n",DEGREES(rot3_Y)); if (strcmp(tmp," rotate < 0, 0, 0 >\n")!=0) fprintf(pov,"%s",tmp); fputs( " translate Camera_Position\n",pov); fprintf(pov,"}\n\n"); Light.x=CAMERA_X+cameraDist*(SKY_X)*0.65+cameraDist*(unitRight.x)*0.4; Light.y=CAMERA_Y+cameraDist*(SKY_Y)*0.65+cameraDist*(unitRight.y)*0.4; Light.z=CAMERA_Z+cameraDist*(SKY_Z)*0.65+cameraDist*(unitRight.z)*0.4; fprintf(pov,"light_source { < %.5g, %.5g, %.5g > color rgb < 1, 1, 1 > }\n", Light.x,Light.y,Light.z); if (whichEye==MONO) fputs("light_source { Camera_Position",pov); else fprintf(pov,"light_source { < %.5g, %.5g, %.5g >", CAMERA_X,CAMERA_Y,CAMERA_Z); fputs(" color rgb < 0.5, 0.5, 0.5 > }\n\n",pov); fprintf(pov,"background { color rgb < %.5g, %.5g, %.5g > }\n\n", Background.r, Background.g, Background.b); fprintf(pov,"#declare %s =\n",FINISH); fputs(FINISH_DECLARATION,pov); puts("Writing color and atom definitions..."); Write_Color_and_Atom_Declarations(); if (model!=CPK) { puts("Writing bond definitions..."); Write_Bond_Declarations(); } fprintf(pov,"\n#include \"%s\"\n",incName); fclose(pov); printf("Pov header %s created.\n\n",fileName); return; } /*------- adjust view - rotate, translate, zoom, print view params -------*/ void Adjust_View(void) { char choice, tmp[80], quit=9, changed=FALSE; F_TYPE num, distance; Vector translate; do { puts(""); puts( "Options: 1) Rotate in plane"); puts( " 2) Rotate around vertical axis"); puts( " 3) Rotate around horizontal axis"); puts( " 4) Translate horizontal"); puts( " 5) Translate vertical"); puts( " 6) Change distance to camera"); puts( " 7) Change zoom factor"); printf(" %u) Print view parameters\n",quit-1); printf(" %u) Return",quit); printf("\nWhich [%u] ? ",quit); choice= (Get_User_Input(tmp)[0]=='\0') ? quit : atoi(tmp); if (choice<1 || choice>quit) choice=quit; puts(""); if (choice==1) { printf("Positive value rotates clockwise. How many degrees [30] ? "); num= (Get_User_Input(tmp)[0]=='\0') ? 30.0 : atof(tmp); if (num!=0.0) { Apply_Rotation(LOOK_AT_X-CAMERA_X,LOOK_AT_Y-CAMERA_Y, LOOK_AT_Z-CAMERA_Z,RADIANS(num), &SKY_X,&SKY_Y,&SKY_Z); Apply_Rotation(LOOK_AT_X-CAMERA_X,LOOK_AT_Y-CAMERA_Y, LOOK_AT_Z-CAMERA_Z,RADIANS(num), &(unitRight.x),&(unitRight.y),&(unitRight.z)); changed=TRUE; } } else if (choice==2) { printf("Positive value rotates left-to-right. How many degrees [30] ? "); num= (Get_User_Input(tmp)[0]=='\0') ? 30.0 : atof(tmp); if (num!=0.0) { Apply_Rotation(SKY_X,SKY_Y,SKY_Z, RADIANS(num), &(unitRight.x),&(unitRight.y),&(unitRight.z)); translate.x=LOOK_AT_X-CAMERA_X; translate.y=LOOK_AT_Y-CAMERA_Y; translate.z=LOOK_AT_Z-CAMERA_Z; Apply_Rotation(SKY_X,SKY_Y,SKY_Z, RADIANS(num), &(translate.x),&(translate.y),&(translate.z)); CAMERA_X=LOOK_AT_X-translate.x; CAMERA_Y=LOOK_AT_Y-translate.y; CAMERA_Z=LOOK_AT_Z-translate.z; changed=TRUE; } } else if (choice==3) { printf("Positive value rotates top-to-bottom. How many degrees [30] ? "); num= (Get_User_Input(tmp)[0]=='\0') ? 30.0 : atof(tmp); if (num!=0.0) { Apply_Rotation(unitRight.x,unitRight.y,unitRight.z, RADIANS(num), &SKY_X,&SKY_Y,&SKY_Z); translate.x=LOOK_AT_X-CAMERA_X; translate.y=LOOK_AT_Y-CAMERA_Y; translate.z=LOOK_AT_Z-CAMERA_Z; Apply_Rotation(unitRight.x,unitRight.y,unitRight.z, RADIANS(num), &(translate.x),&(translate.y),&(translate.z)); CAMERA_X=LOOK_AT_X-translate.x; CAMERA_Y=LOOK_AT_Y-translate.y; CAMERA_Z=LOOK_AT_Z-translate.z; changed=TRUE; } } else if (choice==4) { printf("Positive value moves right. How many units [10] ? "); num= (Get_User_Input(tmp)[0]=='\0') ? 10.0 : atof(tmp); if (num!=0.0) { CAMERA_X-=num*unitRight.x; CAMERA_Y-=num*unitRight.y; CAMERA_Z-=num*unitRight.z; LOOK_AT_X-=num*unitRight.x; LOOK_AT_Y-=num*unitRight.y; LOOK_AT_Z-=num*unitRight.z; changed=TRUE; } } else if (choice==5) { printf("Positive value moves up. How many units [10] ? "); num= (Get_User_Input(tmp)[0]=='\0') ? 10.0 : atof(tmp); if (num!=0.0) { CAMERA_X-=num*SKY_X; CAMERA_Y-=num*SKY_Y; CAMERA_Y-=num*SKY_Z; LOOK_AT_X-=num*SKY_X; LOOK_AT_Y-=num*SKY_Y; LOOK_AT_Z-=num*SKY_Z; changed=TRUE; } } else if (choice==6) { distance=Distance(CAMERA_X,CAMERA_Y,CAMERA_Z, LOOK_AT_X,LOOK_AT_Y,LOOK_AT_Z); printf("Current distance is %.5g. Change to [%.5g] ? ",distance,distance); num= (Get_User_Input(tmp)[0]=='\0') ? distance : atof(tmp); if (num!=distance) { CAMERA_X=LOOK_AT_X+(num/distance)*(CAMERA_X-LOOK_AT_X); CAMERA_Y=LOOK_AT_Y+(num/distance)*(CAMERA_Y-LOOK_AT_Y); CAMERA_Z=LOOK_AT_Z+(num/distance)*(CAMERA_Z-LOOK_AT_Z); changed=TRUE; } } else if (choice==7) { printf("Current zoom is %.5g. Change to [%.5g] ? ",DIRECTION,DIRECTION); num= (Get_User_Input(tmp)[0]=='\0') ? DIRECTION : atof(tmp); if (num!=DIRECTION) { DIRECTION=num; changed=TRUE; } } else if (choice==(quit-1)) { printf("CameraX = %.5g\n",CAMERA_X); printf("CameraY = %.5g\n",CAMERA_Y); printf("CameraZ = %.5g\n",CAMERA_Z); printf("LookAtX = %.5g\n",LOOK_AT_X); printf("LookAtY = %.5g\n",LOOK_AT_Y); printf("LookAtZ = %.5g\n",LOOK_AT_Z); printf("SkyX = %.6g\n",SKY_X); printf("SkyY = %.6g\n",SKY_Y); printf("SkyZ = %.6g\n",SKY_Z); printf("WindowDistance = %.5g\n",DIRECTION); printf("WindowHeight = %.5g\n",WINDOW_UP); printf("WindowWidth = %.5g\n",WINDOW_RIGHT); } } while (choice!=quit); if (changed) { Write_POV_Header(MONO,povName); if (stereoPairCreated) { Write_POV_Header(LEFT_EYE,leftName); Write_POV_Header(RIGHT_EYE,rightName); } } return; } /*-------------------- the main program body --------------------------*/ void main(int argc, char *argv[]) { char *pdbName, *configName=NULL; char *tgaName=NULL, *leftTga=NULL, *rightTga=NULL; U_INT povWidth, povHeight, nBonds, central, bondedTo, i, j, quit; #define TMPSZ 512 char tmp[TMPSZ], con[6], choice=0, defaultChoice=0; PDBatomInfoType info; FILE *testTga; printf("\nWelcome to PovChem! This is version %s. For general\n",VERSION); puts("instructions see http://ludwig.scs.uiuc.edu/~paul/Manual.html\n"); /*---------------- parse command-line options --------------------*/ for (i=1;i7) { puts("\nUsage:"); puts( "povchem [-default ] [-config ]"); puts( " [-table ]\n"); exit(EXIT_FAILURE); } /*----------- Parse periodic table and config file -------------*/ Assign_Defaults(&configName); /* must be read first in case periodic table is in non-default location. */ Parse_Periodic_Table(); /*------------ Get filenames and open files ---------------*/ if (isInteractive) { printf("\nInput file [.pdb] : "); Get_User_Input(tmp); } if (strstr(tmp,".pdb")==0) strcat(tmp,".pdb"); New_String(&pdbName,tmp); if ( (pdb=fopen(pdbName,"r"))==0 ) { printf("Can't read input file \"%s\".\n",pdbName); perror("Reason"); exit(EXIT_FAILURE); } New_String(&incName,pdbName); *strrchr(incName,'.')='\0'; strcat(incName,".inc"); New_String(&povName,pdbName); *strrchr(povName,'.')='\0'; strcat(povName,".pov"); if (POVRAY) { New_String(&tgaName,pdbName); *strrchr(tgaName,'.')='\0'; strcat(tgaName,".tga"); } if ( (inc=fopen(incName,"w"))==0 ) { printf("Can't write include file \"%s\"\n",incName); perror("Reason"); fclose(pdb); exit(EXIT_FAILURE); } else { fprintf(inc,"// This file was created by PovChem version %s\n\n",VERSION); } if ( (pov=fopen(povName,"w"))==0 ) { printf("Can't write pov header file \"%s\"\n",povName); perror("Reason"); fclose(inc); fclose(pdb); exit(EXIT_FAILURE); } fclose(pov); /*--------------- Decide which model to make ----------------*/ if (isInteractive) { puts("\nWhat type of model? 1) CPK"); puts (" 2) Ball and Stick"); puts (" 3) Cylinder"); printf("Choice [%u] ? ",DEFAULT_MODEL); model=( (Get_User_Input(tmp)[0]=='\0') ? DEFAULT_MODEL : atoi(tmp) ); if (model<1 || model>3) model=DEFAULT_MODEL; } else model=DEFAULT_MODEL; switch (model) { /*----------------- ball and stick -------------------------*/ case BALLnSTICK: case CYLINDER: /* BALLnSTICK options */ if (model==BALLnSTICK) { if (isInteractive) { puts("\nSet Radius of the Balls: 1) Constant"); puts( " 2) Proportional to vdW radius"); printf("Choice [%u] ? ",DEFAULT_RADIUS_TYPE); ballSizeModel=( (Get_User_Input(tmp)[0]=='\0') ? DEFAULT_RADIUS_TYPE : atoi(tmp) ); if (ballSizeModel<1 || ballSizeModel>2) ballSizeModel=DEFAULT_RADIUS_TYPE; } else ballSizeModel=DEFAULT_RADIUS_TYPE; if (ballSizeModel==CONSTANT) { if (isInteractive) { printf("\nRadius of the Balls (in Angstroms) [%.2f] ? ", DEFAULT_BALL_RADIUS); ballRadius=( (Get_User_Input(tmp)[0]=='\0') ? DEFAULT_BALL_RADIUS : atof(tmp) ); if (ballRadius<=0.0) ballRadius=DEFAULT_BALL_RADIUS; } else ballRadius=DEFAULT_BALL_RADIUS; } else { if (isInteractive) { printf("\nProportionality constant? [%.2f] ? ", DEFAULT_PROPORTIONALITY); ballRadius=( (Get_User_Input(tmp)[0]=='\0') ? DEFAULT_PROPORTIONALITY : atof(tmp) ); if (ballRadius<=0.0) ballRadius=DEFAULT_PROPORTIONALITY; } else ballRadius=DEFAULT_PROPORTIONALITY; } if (isInteractive) { puts("\nColor the Balls by: 1) Element"); puts (" 2) By PDB fields"); puts (" 3) All the same"); printf("Choice [%u] ? ",DEFAULT_COLORMODEL); sphereColorModel=( (Get_User_Input(tmp)[0]=='\0') ? DEFAULT_COLORMODEL : atoi(tmp) ); if (sphereColorModel<1 || sphereColorModel>3) sphereColorModel=DEFAULT_COLORMODEL; } else sphereColorModel=DEFAULT_COLORMODEL; if (sphereColorModel==ALL_THE_SAME) { allSphereColor.r=DEFAULT_BALL_RED; allSphereColor.g=DEFAULT_BALL_GREEN; allSphereColor.b=DEFAULT_BALL_BLUE; if (isInteractive) { printf("\nWhat color [%.5g, %.5g, %.5g] ? ",DEFAULT_BALL_RED, DEFAULT_BALL_GREEN,DEFAULT_BALL_BLUE); Parse_Colors(Get_User_Input(tmp),&allSphereColor); } } else if (sphereColorModel==BY_PDB) Make_Tag_List(&firstSphereTag,&nSphereTags); if (isInteractive) { printf("\nRadius of the Sticks (for single bonds) [%.2f] ? ", DEFAULT_STICK_RADIUS); cylinderRadius=( (Get_User_Input(tmp)[0]=='\0') ? DEFAULT_STICK_RADIUS : atof(tmp) ); if (cylinderRadius<=0.0) cylinderRadius=DEFAULT_STICK_RADIUS; } else cylinderRadius=DEFAULT_STICK_RADIUS; if (isInteractive) { puts("\nMake Radius of the Sticks: 1) All the same"); puts( " 2) Thicker for higher order bonds"); printf("Choice [%u] ? ",DEFAULT_THICKNESS); cylinderSizeModel=( (Get_User_Input(tmp)[0]=='\0') ? DEFAULT_THICKNESS : atoi(tmp) ); if (cylinderSizeModel<1 || cylinderSizeModel>2) cylinderSizeModel=DEFAULT_THICKNESS; } else cylinderSizeModel=DEFAULT_THICKNESS; if (isInteractive) { puts("\nColor the Sticks by: 1) Element"); puts (" 2) By PDB fields"); puts (" 3) All the same"); printf("Choice [%u] ? ",DEFAULT_STICK_COLORMODEL); cylinderColorModel=( (Get_User_Input(tmp)[0]=='\0') ? DEFAULT_STICK_COLORMODEL : atoi(tmp) ); if (cylinderColorModel<1 || cylinderColorModel>3) cylinderColorModel=DEFAULT_STICK_COLORMODEL; } else cylinderColorModel=DEFAULT_STICK_COLORMODEL; if (cylinderColorModel==BY_PDB) { if (sphereColorModel==BY_PDB) { tmp[0]='\0'; if (isInteractive) { printf("\nUse the same PDB fields as the Balls [%s] ? ", (DEFAULT_STICKS_LIKE_BALLS ? "yes" : "no")); Get_User_Input(tmp); } if (tmp[0]=='\0') tmp[0]=(DEFAULT_STICKS_LIKE_BALLS ? 'y' : 'n'); if (tolower(tmp[0])=='y') { firstCylinderTag=firstSphereTag; nCylinderTags=nSphereTags; stickTagType=sphereTagType; } else Make_Tag_List(&firstCylinderTag,&nCylinderTags); } else Make_Tag_List(&firstCylinderTag,&nCylinderTags); } else if (cylinderColorModel==ALL_THE_SAME) { allCylinderColor.r=DEFAULT_STICK_RED; allCylinderColor.g=DEFAULT_STICK_GREEN; allCylinderColor.b=DEFAULT_STICK_BLUE; if (isInteractive) { printf("\nWhat color [%.5g, %.5g, %.5g] ? ",DEFAULT_STICK_RED, DEFAULT_STICK_GREEN,DEFAULT_STICK_BLUE); Parse_Colors(Get_User_Input(tmp),&allCylinderColor); } } } else { /* CYLINDER options */ if (isInteractive) { printf("\nRadius of the Cylinders (in Angstroms) [%.2f] ? ", DEFAULT_CYLINDER_RADIUS); cylinderRadius=ballRadius=( (Get_User_Input(tmp)[0]=='\0') ? DEFAULT_CYLINDER_RADIUS : atof(tmp) ); if (cylinderRadius<=0.0) ballRadius=cylinderRadius=DEFAULT_CYLINDER_RADIUS; } else ballRadius=cylinderRadius=DEFAULT_CYLINDER_RADIUS; if (isInteractive) { puts("\nColor the Cylinders by: 1) Element"); puts (" 2) By PDB fields"); puts (" 3) All the same"); printf("Choice [%u] ? ",DEFAULT_COLORMODEL); sphereColorModel=cylinderColorModel=( (Get_User_Input(tmp)[0]=='\0') ? DEFAULT_COLORMODEL : atoi(tmp) ); if (sphereColorModel<1 || sphereColorModel>3) sphereColorModel=cylinderColorModel=DEFAULT_COLORMODEL; } else sphereColorModel=cylinderColorModel=DEFAULT_COLORMODEL; if (sphereColorModel==ALL_THE_SAME) { allSphereColor.r=DEFAULT_STICK_RED; allSphereColor.g=DEFAULT_STICK_GREEN; allSphereColor.b=DEFAULT_STICK_BLUE; if (isInteractive) { printf("\nWhat color [%.5g, %.5g, %.5g] ? ",DEFAULT_STICK_RED, DEFAULT_STICK_GREEN,DEFAULT_STICK_BLUE); Parse_Colors(Get_User_Input(tmp),&allSphereColor); } allCylinderColor.r=allSphereColor.r; allCylinderColor.g=allSphereColor.g; allCylinderColor.b=allSphereColor.b; } else if (sphereColorModel==BY_PDB) { Make_Tag_List(&firstSphereTag,&nSphereTags); firstCylinderTag=firstSphereTag; nCylinderTags=nSphereTags; } ballSizeModel=cylinderSizeModel=CONSTANT; } /* options for both */ if (cylinderColorModel==BY_ELEMENT || cylinderColorModel==BY_PDB) { if (isInteractive) { puts("\nChange stick colors: 1) In the center"); puts (" 2) At a point propotional to vdW radius"); puts (" 3) Shade smoothly"); printf("Choice [%u] ? ",DEFAULT_BOND_SPLIT); stickSplit=( (Get_User_Input(tmp)[0]=='\0') ? DEFAULT_BOND_SPLIT : atoi(tmp) ); if (stickSplit<1 || stickSplit>3) stickSplit=DEFAULT_BOND_SPLIT; } else stickSplit=DEFAULT_BOND_SPLIT; } puts(""); /*------------------- count atoms, check for CONECT --------------*/ nAtoms=0; nBonds=0; for ( ; fgets(tmp,TMPSZ,pdb)!=0 && strncmp(tmp,"END ",6)!=0 ; ) { if ( strncmp(tmp,"ATOM ",6)==0 || strncmp(tmp,"HETATM",6)==0) nAtoms++; if ( nBonds==0 && strncmp(tmp,"CONECT",6)==0 ) nBonds=1; } rewind(pdb); printf("Found %u atoms...",nAtoms); /* if ( !nBonds ) { puts("\n... but no CONECT (connectivity) infomation found!"); puts("This is required for anything but CPK models. Aborting."); BOMB; } */ /* -------------- read atoms into memory, write spheres ---------------*/ if ( (Atoms=(Atom *)malloc(sizeof(Atom)*nAtoms))==NULL ) { printf("\nNot enough memory for atoms: %ux%u bytes.\n", (int)sizeof(Atom),nAtoms); BOMB; } else memAlloced+=nAtoms*sizeof(Atom); if ( model==BALLnSTICK && cylinderColorModel==BY_PDB && (cylinderEndTags= (char **)malloc(sizeof(char *)*nAtoms))==NULL ) { puts("\nNot enough memory for cylinder info."); BOMB; } else memAlloced+=nAtoms*sizeof(char *); for ( i=0 ; i3) sphereColorModel=DEFAULT_COLORMODEL; } else sphereColorModel=DEFAULT_COLORMODEL; if (sphereColorModel==ALL_THE_SAME) { allSphereColor.r=DEFAULT_BALL_RED; allSphereColor.g=DEFAULT_BALL_GREEN; allSphereColor.b=DEFAULT_BALL_BLUE; if (isInteractive) { printf("\nWhat color [%.5g, %.5g, %.5g] ? ",DEFAULT_BALL_RED, DEFAULT_BALL_GREEN,DEFAULT_BALL_BLUE); Parse_Colors(Get_User_Input(tmp),&allSphereColor); } } else if (sphereColorModel==BY_PDB) { Make_Tag_List(&firstSphereTag,&nSphereTags); } puts(""); for (nAtoms=0;fgets(tmp,TMPSZ,pdb)!=0 && strncmp(tmp,"END ",6)!=0;) { if ( strncmp(tmp,"ATOM ",6)==0 || strncmp(tmp,"HETATM",6)==0) { Parse_PDB_Line(tmp,&info,FIND_ALL); switch (sphereColorModel) { case BY_ELEMENT: case ALL_THE_SAME: strcpy(tmp,PeriodicTable[info.Z].name); break; case BY_PDB: strcpy(tmp,Make_Tag_From_PDB_Info(info,&sphereColorModel)); break; } Write_Atom(info.x,info.y,info.z,info.Z,tmp); nAtoms++; } } printf("\nSuccessfully wrote %u spheres.\n",nAtoms); fclose(pdb); fclose(inc); break; } printf("\n%s created.\n",incName); /*---- Now the .inc file is written; we need to set up the actual .pov file with appropriate color definitions, view, etc... -----*/ aveX=aveX/((F_TYPE)nAtoms); if (aveX<0.0001 && aveX>-0.0001) aveX=0.0; aveY=aveY/((F_TYPE)nAtoms); if (aveY<0.0001 && aveY>-0.0001) aveY=0.0; aveZ=aveZ/((F_TYPE)nAtoms); if (aveZ<0.0001 && aveZ>-0.0001) aveZ=0.0; Set_Up_View(); if (sphereColorModel==BY_PDB) Assign_Colors_To_Tags(&sphereColorModel); if (model==BALLnSTICK && cylinderColorModel==BY_PDB && !DEFAULT_STICKS_LIKE_BALLS) Assign_Colors_To_Tags(&cylinderColorModel); Write_POV_Header(MONO,povName); quit=3; if (POVRAY) { quit+=2; if (VIEWER) quit++; } defaultChoice=quit; do { if (isInteractive) { if (POVRAY) { printf("\nNow you can: 1) Make"); if (VIEWER) printf(" and view"); puts(" a preview picture"); printf( " 2) Make a full-quality"); if (stereoPairCreated) printf(" (stereo)"); puts(" picture"); } if (VIEWER) puts ( " 3) View your picture"); if (!POVRAY && !VIEWER) printf("\nNow you can: "); else printf( " "); printf("%u) Make stereo pair\n",quit-2); printf( " %u) Adjust the View\n",quit-1); printf( " %u) Quit\n",quit); printf("Which [%u] ? ",defaultChoice); choice=( (Get_User_Input(tmp)[0]=='\0') ? defaultChoice : atoi(tmp) ); if (choice<1 || choice>quit) choice=defaultChoice; } else { if (choice==0 && DEFAULT_MAKE_STEREO_PAIR) choice=quit-2; else if (RUN_POVRAY && (choice==0 || choice==quit-2)) choice=2; else choice=quit; } if (POVRAY && choice==1) { switch (imageOrientation) { case LANDSCAPE: default: povWidth=240; break; case PORTRAIT: povWidth=180; break; case USER_DEFINED: if (WINDOW_RIGHT>WINDOW_UP) povWidth=240; else povWidth=180; break; } povHeight=Round((WINDOW_UP/WINDOW_RIGHT)*povWidth); sprintf(tmp,"%s %s -A +W%u +H%u +I%s +O%s", POVRAY,POV_OPTIONS,povWidth,povHeight, povName,tgaName); system(tmp); if (VIEWER) { if ((testTga=fopen(tgaName,"r"))!=NULL) { fclose(testTga); printf("\n%s present! Viewing...\n",tgaName); sprintf(tmp,"%s %s",VIEWER,tgaName); system(tmp); } else { sprintf(tmp,"\nCan't open your picture '%s' because",tgaName); perror(tmp); } } } else if (POVRAY && choice==2) { povWidth=POV_WIDTH; if (isInteractive) { printf("\nHow wide [%u] ? ",povWidth); povWidth=((Get_User_Input(tmp)[0]=='\0') ? povWidth : atoi(tmp)); } povHeight=Round((WINDOW_UP/WINDOW_RIGHT)*povWidth); if (stereoPairCreated) { sprintf(tmp,"%s %s +W%u +H%u +I%s +O%s", POVRAY,POV_OPTIONS,povWidth,povHeight, leftName,leftTga); system(tmp); sprintf(tmp,"%s %s +W%u +H%u +I%s +O%s", POVRAY,POV_OPTIONS,povWidth,povHeight, rightName,rightTga); system(tmp); } else { sprintf(tmp,"%s %s +W%u +H%u +I%s +O%s", POVRAY,POV_OPTIONS,povWidth,povHeight, povName,tgaName); system(tmp); } } else if (POVRAY && VIEWER && choice==3) { if ((testTga=fopen(tgaName,"r"))!=NULL) { fclose(testTga); printf("\n%s present! Viewing...\n",tgaName); sprintf(tmp,"%s %s",VIEWER,tgaName); system(tmp); } else { sprintf(tmp,"\nCan't open your picture '%s' because",tgaName); perror(tmp); puts("Did you forget to make the picture?"); } } else if (choice==(quit-1)) { Adjust_View(); } else if (choice==(quit-2)) { if (leftName==NULL) { strcpy(tmp,pdbName); *strrchr(tmp,'.')='\0'; strcat(tmp,"-left.pov"); New_String(&leftName,tmp); strcpy(tmp,pdbName); *strrchr(tmp,'.')='\0'; strcat(tmp,"-right.pov"); New_String(&rightName,tmp); if (POVRAY) { strcpy(tmp,leftName); *strrchr(tmp,'.')='\0'; strcat(tmp,".tga"); New_String(&leftTga,tmp); strcpy(tmp,rightName); *strrchr(tmp,'.')='\0'; strcat(tmp,".tga"); New_String(&rightTga,tmp); } } Write_POV_Header(LEFT_EYE,leftName); Write_POV_Header(RIGHT_EYE,rightName); stereoPairCreated=TRUE; } } while (choice!=quit); /* printf("\nAllocated a total of about %iKb memory. Bye!\n\n", (int)(memAlloced/1024.0+1)); */ puts(""); exit(EXIT_SUCCESS); } AICD-2.0.0/minmax.h0000775000175000017500000000464711215743000012662 0ustar zehaozehao/* Copyright (C) 1992 Free Software Foundation written by Doug Lea (dl@rocky.oswego.edu) This file is part of the GNU C++ Library. This library is free software; you can redistribute it and/or modify it under the terms of the GNU Library General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This library is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Library General Public License for more details. You should have received a copy of the GNU Library General Public License along with this library; if not, write to the Free Software Foundation, 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA. */ #ifndef _minmax_h #ifdef _GNUG_ #pragma interface #endif #define _minmax_h 1 inline char min(char a, char b) { return (a < b)?a:b;} #ifndef _G_BROKEN_SIGNED_CHAR inline signed char min(signed char a, signed char b) { return (a < b)?a:b;} #endif inline unsigned char min(unsigned char a, unsigned char b) {return (a b)?a:b;} #ifndef _G_BROKEN_SIGNED_CHAR inline signed char max(signed char a, signed char b) {return (a > b)?a:b;} #endif inline unsigned char max(unsigned char a, unsigned char b) {return (a>b)?a:b;} inline short max(short a, short b) {return (a > b) ?a:b;} inline unsigned short max(unsigned short a, unsigned short b) {return (a > b)?a:b;} inline int max(int a, int b) {return (a > b)?a:b;} inline unsigned int max(unsigned int a, unsigned int b) {return (a > b)?a:b;} inline long max(long a, long b) {return (a > b)?a:b;} inline unsigned long max(unsigned long a, unsigned long b) {return (a>b)?a:b;} inline float max(float a, float b) {return (a > b)?a:b;} inline double max(double a, double b) {return (a > b)?a:b;} #endif AICD-2.0.0/AICD-extract.o0000775000175000017500000011034012536657612013560 0ustar zehaozehaoELF>:@@@=!$&(*,.024D$OWG _ D$gowG$f.W/t"\\^_]DWfff.W O/t!\\^_]@Wfff.t[t6u(WG\\^W_]f(W G$\\^D(WG\\^DHHf.H\$Hl$HHHwHHtHcWHcG HHHHs0Ht*HcS(HcC,HH\$Hl$HHH@H\$Hl$HfH\$Hl$H(HHt#H|$ D$ H\$Hl$ H(HHڐfSwHW 1HHCHSH9sHH9r[AWAVIAUE1ATUSHHV L|$~]DCE11~B@LLD9k ~ICD$fZAHHHCB I9kAD9k HL[]A\A]A^A_ùEDAWAVAUATUHSH^ H8H|$Ld$HHU(u,LM,Lc\$Lt$ E1DM(DT$IMO<I@E~]ED;C SLL1AHcHHS"@D9LHD9C J4):D9ȉ>|AIID;E,|LHLM(},9W~$HcHU0H4W1HX9*H^E@HD$EDH8[]A\A]A^A_ùEHLHfff.ATUSL\$ Hl$(H\$0G@Ld$8/LT$@s G@/vGD/s GDA/vADG EHGA/rNA/w^ WHc/ErM/w] ~uHcA/$rQA/vA[]A\Ðw A~GA/vA E~(/vD A$~뜹E@H\$Hl$HLd$Ll$H(IHHH@LMtgA}8tGAECHHIt$ HHH\$Hl$Ld$Ll$ H(fDLIE LP0f.ATUHSH0F$D$,F D$(FD$$FD$ FD$FD$F D$FD$FD$ ZHHD$ HZHHH@LMA|$8 AD$CHHD$HZHHD$HZHHH@LM:A|$8AD$CHHD$HZ HHD$HZHHH@LMA|$8[AD$CHHD$ HZ HHD$$HZHHH@LMLA|$8AD$CHHD$(HZ HHD$,HZHHH@LMA|$8AD$CHHH0H[]A\LI$ LP0@LI$ LP08@LI$ LP0@LI$ LP0@LI$ LP0=ffffff.USHHH@HH{8CCHDHþHHH@HH}8ECHH:HþHHH@HHE}8ECHHHHH@HH }8ECHH<HþHHH@HH}8uECHH>HþHHH@HHm}8GECHH=HþHHH@HH}8ECHHDHþHHH@HH}8ECHHHþHHH@HH}8ECHHHHH@HHG}8ECHHEHþHHH@HH}8sECHHDHþHHH@HH}8EECHHEHþHHH@HH]}8ECHH&HþHHH@HH}8ECHHHHH@HH}8ECHHHþHHH@HH}8ECHHHHH@HHI}8ECHHHþHHH@HH}8UECHHHHH@HH}89ECHH#HþHHH@HHq}8 ECHHHþHHH@HH#}8ECHHHHH@HH}8ECHHH[]@HH HP0DHHE HP0@HHE HP0)@HHE HP0E@HHE HP0s@HHE HP0@HHE HP0@HHE HP0@HHE HP0+@HHE HP0G@HHE HP0u@HHE HP0@HHE HP0@HHE HP0@HHE HP0@HHE HP0I@HHE HP0e@HHE HP0@HHE HP0@HHE HP0@HHE HP0 @HHE HP0'AWAVAUATUSH$  H$H$L$L$PHt$pD$lHHHD$xH$IF IWHD$8HT$`HD$pH$H$HXHH$H$H$H$HH t$lHHHH_ HHHHHH|$xH$H$H$HƄ$H$HDŽ$1HDŽ$xƄ$HDŽ$H$HHDŽ$H$HHDŽ$HDŽ$HBHHDŽ$HH$HxH$HDŽ$HDŽ$HH$H|$xHH$HHH% H$H$1HxH$H$HHH$Ƅ$HDŽ$1HDŽ$Ƅ$H$HHDŽ$H$HBHHDŽ$HDŽ$HDŽ$HH$HxH$HDŽ$HDŽ$HH$H$HH$HHH H$H$1HxH$H$H L$DŽ$@DŽ$DI fD$!H$11H9tHHH9uHӺ H޿ HHHH$DŽ$tvDŽ$pv~DŽ$lvDŽ$hv~DŽ$dvH9DŽ$`v~DŽ$\vDŽ$Xv~DŽ$TvDŽ$Pv~IG IWMg$Mo HD$0IGHT$@IWHD$HIGHT$PHD$XHsLH|$8Hs0CPHT$PLLL$`LD$0LHL$@$CTHT$HT$HLd$ Ll$$HD$XHD$IGH$H|$8LHH9oH$PH$H$H$XH$H$`H$H$hH$H$pH$H$H$PH0HH$H$pHL$0H$PH$pLH$LHH$H$H9s  YHH9rL$HLHH$LLLH$pH$PH$H9tL$L$D$0DHsLH$LLL_D$0LD$0LHH9uHHHL$HLH HHHH@LMA|$8AD$CHHH$HHHH@LMdA|$8AD$CHHHHD$0HZD$0HH$11H9t@HHH9uHH$ H$HHHHHH@LMA|$8AD$CHHLH HHHH@LM:A|$8AD$CHHH$HHHD$0HHHH@LMA|$8AD$CHHH$H9tH{H$HH9uH$H$H H$H$HDŽ$HDŽ$HDŽ$HH$HpH$HDŽ$H@HHH$H$H@HHDŽ$H$HDŽ$HDŽ$HDŽ$HH$HxH$HDŽ$HHHHH|$xH$H@HDŽ$HHDŽ$H$H9u%LH{0L#H{HI9uH$HH9D$lHD$pD$l9$EH1[]A\A]A^A_ÐH$H$$XIHIt0H$LH{0L$@CP$DCTHHVLI$ LP0LI$ LP0SLI$ LP0LI$ LP0BLI$ LP0H$H$HxMHEHHxw H$H$HxD$0mILIH$H$I߸HGH$IH$ILH$pH$PH$H$H$H$HHILILIfH$IHpH$HHH$H$HHHH$H?IH$IHxH$HHH$H$HHHDŽ$HH$HI뜸HtGG= 0) && (ZeilenIndex < Zeilen)(Spalten == 3) && (Zeilen == 3)AICD-extract - Aufbereiten des Outputs von AICD-extract.pl fuer eine nachfolgende Bearbeitung mittels AICD-remapDieses Programm wandelt die von AICD-extract.pl extrahiertenStromdichtedaten in ein binaeres Format um, das von AICD-remapgelesen und weiter verarbeitet werden kann. Die binaere Dateierhaelt als Namen den Namen des Output-files von AICD-extract.pl mitZur Informationen werden die Anzahl der gelesenen Stromdichtetensorenund die Minimal- und Maximalwerte der Isotropie der Stromdichte, derAnisotropie der Stromdichte und der Ortskoordinaten ausgegeben. DieseInformationen koennen durch Aufruf vonnoch einmal ausgegeben werden.Aufruf: AICD-extract input-file(s) Stromdichtetensoren eingelesen.Anzahl der Stromdichtetensoren: ATIUHSH HID$H9D$uVHD$HL$IT$H9s#f.XHHH9rHHHH H[]A\ùHHH_#M!!!B!!!!B      ! ! !  !!!!   ! !!  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D9fJeghe Nfeg h e X' f8 ep gx h i i i i i- jI nT ns nx g h  f g h  f g hP gX he 8m f g h x f g h  f: gB hO W f g h b f g h g h' @/ f` gh hu } f g h  f gh fJgRhgh {fghgh% @-f^gfhgh `fgh f6g>hrgiiii i,iLiliiiii i,iLiliiiii i,iEjpq r, s7 n<tHuR ]fnv|ftwx yx5x Zzn {z {@|z}~w yV z  @|z}~  nf n ftIIcMMIIQI(<IDMTJ\MdMqM~MISVMM nt  ft1l9tC Nfghdgh fetE JfZbtl wfghl f gh!d+ 6fDe|ghWMMM  @  2 ;BI q yv { {@  xx  y;MDMLO^ sbII  i: iV ir i i  ~ !m%!P5!G!N! t!!!M!M!M!M!U!!!^!M"M"M"j!"j&"j+"j1"jE"V"]"w" """"x"x ## <#L#T#OY#d#My###M#M#bCXh@-E^F HD#K;D HKMOI`IhMy RMPI$I;)MIMMP R MMD `N S @XR#M,M4O*+ `R   ` R   $Rlev ~fghi  `R jMN <$8@L`t@     <4= lu p(@Dp0 %(X@ P% 8AICD-2.0.0/Tools.h0000775000175000017500000000061011215743000012453 0ustar zehaozehao#ifndef Tools_h #define Tools_h #include #include inline int Round (double d) { return (int (0.5+d)) ; } const int _P_WAIT = 0 ; int spawnvp (int Modus, const char *file, char * const args[]) { // externes Programm aufrufen int Status ; int PID = fork () ; if (PID == 0) execvp(file,args); else wait (&Status) ; return (Status >> 8) ; } #endif AICD-2.0.0/AICD-convert.pl0000775000175000017500000000105613501717110013725 0ustar zehaozehao#!/usr/bin/perl $Zeile = <>; if ( $Zeile =~ /Gitternetzkoordinaten: / ) { $Zeilen = 7; } elsif ( $Zeile =~ /Anzahl der Stromdichtetensoren: / ) { $Zeilen = 12; } else { die ("Die Eingabedatei hat ein falsches Format."); } print $Zeile; # Die ersten n Zeilen lesen und gleich wieder ausgeben for ( $index = 1; $index < $Zeilen; $index++) { $Zeile = <>; print $Zeile; } # Nun immer vier Zeichen lesen, vertauschen und ausgeben bis EOF erreicht ist. undef $/; $Zeile = <>; $Zeile =~ s/(\n|.)(\n|.)(\n|.)(\n|.)/$4$3$2$1/g; print $Zeile; AICD-2.0.0/AICD-remap.o0000775000175000017500000014071012536657614013220 0ustar zehaozehaoELF>8O@@@= "$')+-/135 T@OXOO\OOXOO\OO XO O$\O$Ðf.GOW_g o$Ð/DL$DD$s/OvO/WsW/_ v_ /gsg/ovo/wsw/vD/O sDO D/G$vDG$W/t"\\^_]DWfff.W O/t!\\^_]@Wfff.tKt&u(WG\\^(D(W G$\\^((WG\\^(Ðf_]f._]tKt&uWO\YX(W O$\YX(fDWO\YX(fDHHf.Ld$LgHH\$Hl$Lt$L|$Ll$H8Lo(LAALELd$L|$0A,.Lt$(H\$lHcIDHl$Ll$ H8H\$Hl$HH/uH\$Hl$Hx1;kT},kPHCXH\$HcHl$H*Y,ùEf.SHH?HtH{[@SHH(HtH{8HtH{0HtH{H[AWHAVAUATUSHHL$tH9FHn1E(ȾHEL$ D$0HEWL$ /r /rHĈ[]A\A]A^A_d$0/r/s/r/sLsH$L*LL$ Y,‰D$<*LYT$0,ʉL$x*D$L$L$ ZL$XZL$0H\$0L$`YZD$h,‰D$|+ChHD$LD$LLHL$0\$|QhL9O9D$LD$x*D$L D$8)ZXȉHT$8L$PT$8LH\$0Sh\$xL9O9D$8 *D$8D$< E1ZX)DIL$@fDLH\$0L$ LL$0LLH$ HH9MH$, LH$( HH$$ HH$ HH$ HH$ H$, L牄$ $( $ $$ $ $ $ $ $ $ $ fDHD$@H߾HxcDILHxw fDH$PHHxHGH$9 HTGH$7 |H@GH$4 uHGOH$6 =HWH$; D$0D$0HGtH$5 bHGH$: IH$ HLH}IIGHL$PHTHH$ H$LH$HII뙋GPWEIgH}pIH}iIf1LI$fDff.InfDILVII|$`II|$IEHL$PHDŽ$XIIIIHHHD$@H@HD$HHHLH{II|$XIfI|$I^IIDnIH{HHBHT$@HHD$HHpIhH{xI븋GPWGPWGPWWJO LIGPW.LIcGPWmatrix.h von %) = * ermittelt.falls ist der exit-code 2.head -7 output-fileausgegeben werden. auf ".b") <= Isotropie <= <= Anisotropie <= <= X <= <= Y <= <= Z <= Gitternetzkoordinaten: Grenzen: %Input-file: -Globales Netz: (Spalten == 1) && (Zeilen == 3)(ZeilenIndex >= 0) && (ZeilenIndex < Zeilen)(Spalten == Summand.Spalten) && (Zeilen == Summand.Zeilen) Punkten konnten nicht interpoliert werden. (AICD-remap - Transformation der Stromdichtetensoren auf ein kartesisches KoordinatennetzDieses Programm transformiert die Daten, die AICD-extract alsOutput produziert, auf ein kartesisches Koordinatennetz.Das Koordinatennetz wird durch die gewuenschte Anzahl der enthaltenenGitterpunkte und die Grenzen der Koordinaten bestimmt. Darauswird die Anzahl der Gitterpunkte in jeder Raumrichtung bestmoeglichDa eventuell nicht alle Tensoren auf dem Gitternetz interpoliert werdenkoennen, wird der Anteil der ermittelten Tensoren ausgegeben. Ist dieserAnteil 0, so beendet sich das Programm mit einem exit-code von 0, andern-Das output-file hat ein binaeres Format. Informationen ueber das Gitter-netz koennen allerdings mit Hilfe des KommandosAufruf: AICD-remap Anzahl Suchbereich Grenzen output-file input-fileAnzahl: gewuenschte Anzahl der Gitterpunkte (z.B. 40000)Suchbereich: natuerliche Zahl, die angibt, bis zu welchem Abstand (in Gitterpunkten gezaehlt) Tensoren zur Interpolation heran- gezogen werden sollen. Im allgemeinen ist ein Wert von 1 oder 2 eine gute Wahl.Grenzen: '-' bedeutet Originalgrenzen '1 2 3 4 5 6' bedeutet: 1 <= X <= 2 und 3 <= Y <= 4 und 5 <= Z <= 6 Achtung: die einzelnen Werte muessen mit Leerzeichen getrennt und in Haekchen (') eingeschlossen werden, da die Grenzen immer als _ein_ Kommandozeilenargument gelesen werden.output-file: Dateiname des output-files von AICD-remapinput-file: Dateiname des output-files von AICD-extract (endet im allgemeinenExitcodes: 0 = alle Punkte konnten interpoliert werden 1 = falsche Anzahl von Parametern 2 = es konnten nicht alle Punkte interpoliert werdenAnzahl der Stromdichtetensoren: Grenzen des kartesischen Netzes:HHH9Gu HGHùHHH9Gu HG@HùHHH9Gu HG@HùH\$Hl$HLd$HDg DgHMcILJ HHCHSt&LHH$Hl$Ld$HHfDH$Hl$Ld$HHHHtSHH[HHHtSHH[vx~!/ \)<"-u 2%-        ` +7  U SHHHGHHHxHuH{8HH[úHtWHt$ȋPJHSHHHGHHHxHuH{8HHH[úHtWHt$PJH6MatrixIfEMatrix& Matrix::operator+=(const Matrix&) [with T = float]T* Matrix::operator[](int) const [with T = float]T Matrix::x() const [with T = float]T Matrix::x() const [with T = int]T Matrix::y() const [with T = int]T Matrix::z() const [with T = int]T* Matrix::operator[](int) const [with T = int]6MatrixIiE?½|B A?UUUUUU?GCC: (GNU) 4.4.5 20110214 (Red Hat 4.4.5-6)zPRx  4UH\p44mz&D]8DZ A 9D[ A $$IQN@WL9D[ A hN f D e P ${MI G K RALAUAL08ArHL BLB B(A0A8Js 8A0A(B BBBA HBBE E(A0A8GPm 8D0A(B BBBA MN0k G AAzPLRx P$BBB B(A0A8G 8C0A(B BBBA <x}BBA C(G`; (A ABBA cAG l AA ,IMV`G A P BJF F(E0D8Di 8D0A(B BBBA D`MBFE I(A0H@ 0A(A BBBA kAG t AA [0 E ( AAD  DAL 08qBAD DP  DABI 8l&BGA I(G0 (D ABBD PyBBB B(A0A8G  8A0A(B BBBA LBBB B(A0D8GW 8D0A(B BBBH .symtab.strtab.shstrtab.rela.text.data.bss.rela.ctors.rodata.str1.1.rodata.str1.8.rela.text._ZNK6MatrixIiE1xEv.rela.text._ZNK6MatrixIiE1yEv.rela.text._ZNK6MatrixIiE1zEv.rela.text._ZN6MatrixIfE23DatenAllozierenKopierenEPf.rela.text._ZN6MatrixIfED2Ev.rela.text._ZN6MatrixIfED0Ev.rela.text._ZN6MatrixIiED2Ev.rela.text._ZN6MatrixIiED0Ev.gcc_except_table.rela.text._ZNSt15basic_stringbufIcSt11char_traitsIcESaIcEED2Ev.rela.text._ZNSt15basic_stringbufIcSt11char_traitsIcESaIcEED0Ev.rela.rodata._ZTV6MatrixIfE.rela.rodata._ZTI6MatrixIfE.rodata._ZTS6MatrixIfE.rodata.rela.rodata._ZTV6MatrixIiE.rela.rodata._ZTI6MatrixIiE.rodata._ZTS6MatrixIiE.rodata.cst16.rodata.cst4.rodata.cst8.comment.note.GNU-stack.rela.eh_frame.group_ZN6MatrixIfED5Ev_ZN6MatrixIiED5Ev_ZNSt15basic_stringbufIcSt11char_traitsIcESaIcEED5Ev@>OH>QP>SX>U` >8l >9x >:>Y>>>a>> d4`9>&$5,$56(51>=205L286Q`>8[`>~>9yp`>?9й`>P?{00>?`0> ?0> )@$0>"F0@A0>$^B@uAcp >'`Bk>)B XH>+C 0>-(C ? 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Z}[\bc B$8Lp`tP   (PlP4P@P P / BD M p    3,5 X g<p P! z#  AICD-2.0.0/AICD-criticalpoints.cpp0000775000175000017500000001441211215743000015440 0ustar zehaozehao#include #include #include #include #include #include #include #include #include using namespace std; typedef double REAL; typedef valarray COORDINATE; // ------------------------ global variables ------------------------------- static char const * help = "interpolate_cube 1.0 (c) 2001 Felix Koehler\n" "Usage: AICD-criticalpoints <...>\n" "Description: Reads the numerical function for the anisotropy of the induced\n" "current density (AICD) in form of a cube file and evaluates the critical\n" "points\n" "Options:\n" " -i: name of input cube file\n" " -h display this help\n" ; vector < vector < vector > > AICD; // original values: 3D Array COORDINATE llb (0.0, 3); // coordinates of lower left bottom of cube COORDINATE urt (1.0, 3); // coordinates of upper right top of cube COORDINATE grid (0.1, 3); // grid spacing valarray ppa (0, 3); // number of points per axis int nAtoms; // number of atoms in cube file string input_filename; // name of input cube file string output_filename; // name of output cube file // ------------------------ prototypes --------------------------------------- void parse (int argc, char* argv[]); void read_cube_file (); REAL interpolate_AICD (COORDINATE); void test_interpolate (); // ------------------------ code --------------------------------------- int main(int argc, char* argv[]) { try { parse (argc, argv); // read the files read_cube_file(); test_interpolate (); } catch (const char* errstr) { cerr << errstr << endl; } catch (exception& e) { cerr << "Standardbibliotheksexception:" << e.what() << endl; } catch (...) { cerr << "Error in interpolate_cube" << endl; } return 0; } void parse (int argc, char* argv[]) { while (argc>1 && argv[1][0]=='-') { switch (argv[1][1]) { case '?': case 'h': cout << help; exit(1); break; case 'i': input_filename=string(argv[1]+2); break; case 'o': output_filename=string(argv[1]+2); break; default: throw "Unknown option "+string(argv[1]); break; } argv++; argc--; } if (input_filename=="") throw "Error: Filenames required\n"; if (output_filename=="") { output_filename = input_filename.substr(0, input_filename.rfind (".cub")) + ".cub"; } } void read_cube_file () // --------------------- function read_cube_file () ------------------ // global Variables used for read: // // input_filename : Filename of the cube to be read. Cube must contain density data, // no orbital data allowed // // global Variables changed: // // AICD[[[]]] : the scalar AICD vector field is allocated and initialized // ppa [] : points per axis // grid [] : gridsize of one volume element // llb [] : lower left bottom of cube // urt [] : upper right top of cube { REAL real_dummy; int i; string line; ifstream in (input_filename.c_str()); getline (in, line); in >> nAtoms >> llb[0] >> llb[1] >> llb[2]; in >> ppa[0] >> grid[0] >> real_dummy >> real_dummy; in >> ppa[1] >> real_dummy >> grid[1]>> real_dummy; in >> ppa[2] >> real_dummy >> real_dummy >> grid[2]; urt = (ppa - 1) * grid + llb; // read the atomic coordinate entries for (i=0; i Z (ppa[0], 0.0); vector > Y (ppa[1], Z); AICD.resize (ppa[2], Y); // cubedata (z is the innermost loop) int x,y,z; for (x = 0; x> AICD[x][y][z]; } in.close(); } // The following isn't nice, but there seems to be no standard round template inline int koehli_round (R r) { return int(r+0.5); } REAL interpolate_AICD (COORDINATE p) // --------------------- function read_cube_file () ------------------ // global Variables used for read: // // AICD[[[]]] : the scalar AICD vector field is allocated and initialized // ppa [] : points per axis // grid [] : gridsize of one volume element // llb [] : lower left bottom of cube // urt [] : upper right top of cube // // Algorithm: // // 1. find interpolation points: Use nearest volumeelement. // If point p is within the cube this means there will be a volumeelement or a plane // or a line or a single point that contains p. // { COORDINATE g = ( p - llb ) / grid; // Grid Coordinates in the grid space of AICD const REAL SMALLFLOAT=11.11E-11; int i; for (i=0; i<=2; ++i) { list xgrid, ygrid, zgrid; if (fabs (koehli_round(g[0])-g[0]) <= SMALLFLOAT) xgrid.push_back(koehli_round(ox)); else { xgrid.push_back((int)ceil(g[0])); xgrid.push_back((int)floor(g[0])); } ; if (fabs (koehli_round(g[1])-g[1]) <= SMALLFLOAT) ygrid.push_back(koehli_round(oy)); else { ygrid.push_back((int)ceil(g[1])); ygrid.push_back((int)floor(g[1])); }; if (fabs (koehli_round(g[2])-g[2]) <= SMALLFLOAT) zgrid.push_back(koehli_round(oz)); else { zgrid.push_back((int)ceil(g[2])); zgrid.push_back((int)floor(g[2])); }; // Generate list of interpolationpoints list iplist; // a list of interpolation points s_point p; // a point object to be added to the list of interpolation points list::iterator xit,yit,zit; for (xit=xgrid.begin(); xit!=xgrid.end(); ++xit) { for (yit=ygrid.begin(); yit!=ygrid.end(); ++yit) { for (zit=zgrid.begin(); zit!=zgrid.end(); ++zit) { p.x = *xit; p.y = *yit; p.z = *zit; iplist.push_back (p); } } } // Finally : do interpolation with list of gridpoints REAL w; // weight for each interpolationpoint REAL sum_of_w = 0; REAL sum_of_w_times_value = 0; list ::iterator iter; int x,y,z; for (iter=iplist.begin(); iter != iplist.end(); ++iter) { x=(*iter).x; y=(*iter).y; z=(*iter).z; w = (1.0 - fabs (x - ox)) * (1.0 - fabs (y - oy)) * (1.0 - fabs (z - oz)); sum_of_w += w; /* // index calculation for x being the inner loop int index = z*Nx*Ny + y*Nx + x; */ // index calculation for z being the inner loop int index = x*Ny*Nz + y*Nz + z; if (index >= AICD.size()) throw "index out of bounds for nv"; sum_of_w_times_value += (w * AICD[index]); } nv[i] = sum_of_w_times_value / sum_of_w; } } void test_interpolate () { } AICD-2.0.0/AICD-rotate_mol.o0000775000175000017500000013373012536657616014267 0ustar zehaozehaoELF>8O@@DA "%')+-/13579HHf.AWAVIAUE1ATUSHH~ L|$~]DsE11~B@LLD9k ~ICD$fZAHHHCB I9kAD9k HL[]A\A]A^A_ùEDUSHHH@HH {8CCHMHþHHH@HH[ }8ECHHHHH@HH }8yECHH?HþHHH@HH}8KECHHCHþHHH@HH}8ECHHIHþHHH@HH5}8ECHHIHþHHH@HH}8ECHHHþHHH@HH}8ECHHHHH@HH]}8wECHH,HþHHH@HH}8IECHHHHH@HH}8-ECHH(HþHHH@HH}8ECHHHHH@HHI}8ECHHGHþHHH@HH}8ECHHLHþHHH@HH}8ECHHIHþHHH@HH_}8YECHHKHþHHH@HH}8+ECHHFHþHHH@HH}8ECHH,HþHHH@HHu}8ECHHHHH@HH9}8ECHHBHþHHH@HH}8ECHH'HþHHH@HH}8WECHH+HþHHH@HHO}8)ECHHHEHþHH+HþHHHH[]fHH HP0$DHHE HP0S@HHE HP0o@HHE HP0@HHE HP0@HHE HP0@HHE HP0'@HHE HP0U@HHE HP0q@HHE HP0@HHE HP0@HHE HP0@HHE HP0@HHE HP03@HHE HP0a@HHE HP0@HHE HP0@HHE HP0@HHE HP0@HHE HP05@HHE HP0c@HHE HP0@HHE HP0ffffff.AWAVAUATIUSH H$LvHH`H@@ H@H@H H9uH$` 1۹1HHcH$HHH<8HuIt$ H$ H$ L$@ It$H$ LL$` It$H$ LH$P LH HL$0 LHLH$ LH HH$ H$ HH$ H$ H$ H$H`HƄ$PH$HDŽ$p1HDŽ$HƄ$QHDŽ$XH$HHDŽ$`HT$xHHDŽ$hHDŽ$pHBHHDŽ$HH$HxH$HDŽ$HDŽ$pHDŽ$ HDŽ$(HHHDŽ$0HDŽ$8HDŽ$@HDŽ$HHDŽ$PH$ H$H$ HDŽ$ DŽ$`HXHVH$H$h11DŽ$`HH$H$HH`H$ HH%H$ HH9H$ HH9H$0 HH9!H$P HH9!H$` HH9!H$@ HH9 !H$ HH9 H$ H$H$ HHH$ HHH$HHƄ$pH$HDŽ$1HDŽ$hƄ$qHDŽ$xHBH$HHDŽ$HDŽ$HDŽ$HDŽ$HH$HxH$HDŽ$HDŽ$HH$H$HHH$LHH|H$H$1HxL$ HDŽ$ D$h$fD$ H$ H$@ HDŽ$@ $H $ $L H$ HD$p$( H$0 H$ HDŽ$ $( $, $, H$HXHƄ$H$HDŽ$1HDŽ$Ƅ$HDŽ$H$HBHHDŽ$HDŽ$HDŽ$HH$HxH$HDŽ$HDŽ$HDŽ$HDŽ$H@HDŽ$HDŽ$HDŽ$HDŽ$HDŽ$H$H$HDŽ$DŽ$HDŽ$HHXH$fWH$D$hH$fWD$`H$ fWD$XD$XH$H$ HƄ$ ,HD$`HHHƄ$ ,D$hHHHHEH@HH/{8CCHH$H$` H$HDŽ$` H߉$h $$l H$p H$x H9HvfWHH9wH$h H9$ HH$ H$ H9sXHHH9rHH$@ $H$HHDŽ$@ $H $$L H$P H$X H9HsfWHH9rH$H H9$( WHH$0 H$8 H9sXHHH9rHH$H HfWf/T$XH$L$H$H Hf(HD$XLL$ L$ H$Y$D$`L$ YD$`H$ L$ fW\D$XXT$XfTfUfVYL$XD$`D$`H$IHH@IH{8CCLHD$XH$ 1H$L$H I@Hf(HD$XL\$$H\$$YL$XT$`\$YD$`L\$\\$L$XLYL$ YD$`HL$ \L$ d$`HYd$@T$XLd$@YXT$0d$`LYd$@$ L$ T$0\$d$@ $ $ H$ Hc $, H $( $, H$0 Hc  YD$XHHXfWf/VT$XH$H Hf(HD$XLL$ L$ H$Y$D$`L$ YD$`H$ L$ fW\D$XXT$XfTfUfVYL$XD$`D$`H$IHH@IH{8CCLHL$ D$XLH$ H$ LHH$ HHH$LL$H@I Lf(HD$XL\$$L\$$YL$XT$`\$YD$`H\$\\$T$XHYT$0YD$`LT$0\T$0d$`LYd$@L$XHd$@YXL$ d$`HYd$@$ L$ T$0\$d$@ $, H$  $ H$0 t Hc$ $,  Y YD$XHc$( HXfWf/T$XH$H@Hf(HD$XLL$ L$ H$Y$D$`L$ YD$`IcܥL@H$L$ L\$`fWҺ \D$XXT$XfTfUfVL$XYL$`L$`D$`H$IHH@IHg{8CCLHL$ D$X1LH$ H$ LHH$ HHH$H LHf(HD$XL\$H$$H\$H@$YD$XL$`\$YD$`H\$\\$T$XHYT$0YD$`HT$0\T$0d$`HYd$@L$XHd$@YXL$ d$`HYd$@$ L$ T$0\$d$@s$ $, H$ HcN$( $ H$0 Hc)$, H YD$X6H$@ HHXH$H$ H@H$D$ $ $ H$HHHHHDHHHH@HH`{8 CCHHHHHEH@HH {8n CCHHE1䃼$ If$ ~fD;$ 11HD;$ ALHHH$ H$ 9|IEH@IHB{8" CCLHAD;$ CH$H$H@HpH{8 CCH$HH$1HDŽ$ L$ HH@HH>{8 CCL$ HL$ H$H$ L$L}`cH$ HH9H$ H$HDŽ$HDŽ$HDŽ$HH9H$HDŽ$H@HHH$HXH$H@HHDŽ$H$ H$@ H$ HH9KH$HDŽ$HDŽ$HDŽ$HH$HxH$HDŽ$HHHHH$HH$H@HDŽ$HHDŽ$H$hHDŽ$HDŽ$pHDŽ$ HH9H$HDŽ$ HHHH$H`HBH$HHDŽ$HHDŽ$pH$ H$H@H$ H$H H$H${@Lt$pf$!H$LLuЋ$D$hE1D$`D$hB9< t"D$`I|$`D$hB9< uHc\$`H$H$LHHLHLHLHHD$XBE1~FE~ID9k ~VE11fDID9k ~?sH|$XAHcHHsLB;|AF;|EHĘ 1[]A\A]A^A_HHD$ L$ ^f(fWD$X9fHH@LMO A}8AAECȺLIL H!%tLIDHJHDHL)HH@LM A}8AECIHH$ H$ LLHHT$xHƄ$HDŽ$1HDŽ$Ƅ$H$HHHDŽ$HDŽ$HDŽ$HDŽ$HDŽ$HTH$HxH}HHDŽ$HDŽ$HDŽ$HDŽ$HDŽ$HDŽ$HDŽ$HDŽ$HDŽ$H$ H}XH$ HDŽ$DŽ$HVH$H}11DŽ$HuLH$ HH9' HHI$ H$HDŽ$HDŽ$HDŽ$HH9 H}HHDŽ$HLH$HT$xHHHDŽ$HTHDŽ$WHtHH/H$HDŽ$ HH$H9H$H$} $L$ H$ H$ LH$ HH9$H$ HVH$ HH9HGnH$z \fDLIIE LP0OLIIE LP0HH HP0H$H$~ H$L$ H$ H$ LH$ HH9HGH${ H$L$ HPLHHD$ L$ ^f(fWD$XHHD$ L$ ^f(fWD$X|HH HP0`HH HP0IHH HP0\HH HP0{HH HP0HH HP0HL$ HL$ HP0HH HP0'H$H$Hx|HtNGcH$ QHt-GH$ GPW믋GPWиH GH$ H$IHHHH$H@HDŽ$HH$H`H$ H$ HLHLLH$ H$ H$H@H$ H$H H$H$LGPWH$IHXH$HIH$H$ H$@ H$ HT$pH|$pH$H$IHIHIIIIfI;IkItIHHH$H@HDŽ$HH$HJIIƐ<HG H$ HGH$ IHtNGZH$ HHt-GH$ GPW믋GPWиHt0GH$ GPWGPWIH$IHo GPWIH$HXIIIIHIIH$IHHHH$H@H^ILHLH$ H$ IċGPW&IL$ H$ I럸Ht0GH$| GPWGPWH$ I=노Ht*G`H$y NIGPWӸHt|GH$ H}IHHH$H@HDŽ$HTH}`H$ L$ GPWH}XIH}IIIIL$ L$ HtQGH$u IH$HH$IHxԋGPW문HtNGH$v Ht-GH$w GPW믋GPWиHt/GRH$x @L$ GPWI@HILI@Imatrix.hSpalten == Faktor.Zeilendie folgendermassen lautet:ATOMtranslate < >rotate x*rotate z*// Atomnummern: /* Abbildungsmatrix:*/#version 3.1 ;(Spalten == 1) && (Zeilen == 3)(Typ != Einheit) || (zeilen == spalten)(ZeilenIndex >= 0) && (ZeilenIndex < Zeilen)basic_string::_S_construct NULL not validAICD-rotate_mol - Vorbereitung eines POV-Ray-input-files fuer eine Animation.Mit Hilfe dieses Programms wird eine Reihe von "translate"- und"rotate"-Befehlen erzeugt und in das POV-Ray-input-file eingefuegt,so dass das Molekuel an eine definierte Raumposition in einer definiertenBetrachtungsrichtung transformiert wird. An jede Zeile in der Inputdatei,// automatische_Geometrieanpassung_einfuegenwerden die erzeugten Befehle angehaengt.Die Transformation erfolgt anhand der Positionen dreier Atome. Nach derTransformation befindet sich das erste Atom im Ursprung, das zweite befindetsich auf dem positiven Teil der X-Achse, waehrend das dritte Atom sich inder X-Y-Ebene wiederfindet. Die Y-Koordinate des dritten Atoms ist nach derAbbildung immer positiv. Die urspruenglichen Positionen der Atome ent-nimmt das Programm dem angegebenen pdb-file.Aufruf: AICD-rotate_mol pdb-file Atom-Nr.1 Atom-Nr.2 Atom-Nr.3StdIn: POV-Ray-input-file wird erwartetStdOut: POV-Ray-output-file wird ausgegebenDie Atome mit dem Index Atom-Nr.1, Atom-Nr.2 und Atom-Nr.3 werden zurBestimmung der Transformation herangezogen.(Spalten == Summand.Spalten) && (Zeilen == Summand.Zeilen)automatische_Geometrieanpassung_einfuegenHHH9Gu HGHùHHH9GuHG@HùHHH9GuHG@HùH\$Hl$HLd$HDg DgHMcILJ HHCHSt&LHH$Hl$Ld$HHfDH$Hl$Ld$HATA9USHHWO ui1HtUHKHSH9HsHHH9rEt0H9Hs(HcKH H?HHH9r[]A\EtH\$Hl$HHHHHHHl$H\$HHHH 6DwLHHHHHHLMMMMIIIGEAI I I BL L J L LMGoTTT#lT$T$S'T,SS/L0R0Q1I2L2*3L57S8Q8Q9Q:Q;Q;P;O<S=O=O>O>N?3S?T@N@NAMBTB.GBITCSCTDLDGGGGQSSSSNTH\$Hl$HH9HHt&HHtEHuH߉CE C HHl$H\$HHHHtSHH[H\$Hl$HLd$Ll$H(H9t9HtfI1I)LIIHht9LHHIuAHH\$Hl$Ld$Ll$ H(fDAEHt#AEMeBD%D11E1IHhwAWAVAUATUHSHH8F;B H|$LN R1H|$HD$DP HpE@E1E1D$,DD$,EDEE1E1EMcIL|$ @EL6~D;] DK LeEC <Lt$DSLKD$1Ld$ fDD9] ~zA H;C }kAA9HcI Y 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HL$8H$`HH (. HDŽ$hI I~H$)H$LH$LH$HnidH|$PH$HH$H- HL$8HT$PHH - HD$XHLPH|$PH$HH$H|$PH$xH$aH$pH$NH$HH$H$HH$H$H$pH$HH$H* HL$HH$pHH * HpH$pH$HH$뽸HtNGH$,hHt-GH$+= 0) && (ZeilenIndex < Zeilen)(Spalten == 3) && (Zeilen == 3)AnzahlGitterpunkte == Max.x()*Max.y()*Max.z()Cube-file wird geschrieben. Bitte warten. Anisotropy of the Induced Current DensityAICD-cube - Erzeugung eines cube-files aus dem OutputDieses Programm liest die Stromdichtedaten aus demoutput-file von AICD-remap und die Strukturdaten desMolekuels aus einem pdb-file und produziert daraus eincube-file der Anisotropie der Stromdichtetensoren. Dascube-file kann z.B. von GaussView gelesen und zur Anzeigeder Isooberflaeche verwendet werden.Die input-files muessen in zwei Listen angegeben werden.Zunaechst folgen die output-files von AICD-remap undschliesslich die zugehoerigen pdb-files in derselbenDie output-files erhalten den Namen des output-files vonAICD-remap mit einem angehaengten ".cub".Aufruf: AICD-cube input-file(s) input-file(s) (.pdb-files)`Z@@P@`P@y`pZ@6MatrixIfET Matrix::Anisotropie() const [with T = float]T* Matrix::operator[](int) const [with T = float]T* Matrix::operator[](int) const [with T = int]T Matrix::z() const [with T = int]T Matrix::y() const [with T = int]T Matrix::x() const [with T = int]KartNetz::KartNetz(std::istream&)`\@P@P@y`p\@6MatrixIiE?????; @8Ph@ p@X  @``8XpzPRx@ $<4T(4lP{z &D]ALAL$AVD9D[ A d9D[ A 8DZ A $hIQN@WMN0k G LBBE E(A0A8GPm 8D0A(B BBBA <(D M L\BBB B(D0A8DPC 8A0A(B BBBA zPLRx@ L$hTc@BBB B(D0A8GPO 8D0A(B BBBH Ttcc@BJF F(E0D8Di 8D0A(B BBBA LhZrc@BBE B(A0A8G` 8A0A(B BBBA DxBEH D(F0FPq 0D(A BBBA L BEB F(A0A8G 8A0A(B BBBA ,\! AAD F DAO 4qBAD DP  DABI <BBB A(A0` (A BBBQ T\c@BBB B(A0A8Gn 8C0A(B BBBA zRx ($4 Q_@FR & \{59         B    X// `@EOl @ T@o`@P @@  q`(@@  o@oob@0p`@@&@6@F@V@f@v@@@@@@@@@@@&@6@F@V@f@v@@@@@@@@@@@&@6@F@V@f@v@@@@@@@@@@@&@6@F@V@f@T@eU@gU@jU@mU@pU@rU@tU@vU@xU@zU@}U@U@U@U@U@U@U@U@U@U@U@U@U@U@U@U@U@U@U@U@U@U@U@U@U@U@U@U@U@U@U@U@U@U@U@U@U@U@U@U@U@U@U@U@U@U@V@V@V@ V@ V@V@V@V@V@V@V@"V@%V@(V@+V@.V@1V@4V@6V@9V@ @FP @P Nob@b[o@j@ t@( ~@y@p@p7T@T@T@@T` \@\]@]Tc@Tcdp`pp`p(p`(p0p`0pq`qq`qs`s v`v 0vYwAICD-2.0.0/TODO.TXT0000775000175000017500000000023412171032706012360 0ustar zehaozehao AICD - unordered TODO List: - BUG: Coordinates read from checkpoint file don't get extracted into cubefile, crashing gview. Robustify parser.