package XCrySDen @ISA = qw() sub KListDBDir my $this = shift; return $this->{'KListDBDir'} if($this->{'KListDBDir'}); return $this->{'KListDBDir'} = $KListDBDir; sub SetKListDBDir my($this, $d) = return $d; sub BEGIN sub new my ($module) = @_; return $this; sub DESTROY my $this = shift; sub AddXSFAnimationFileStepFromCIF my ($this, $outfile, $iStep, $CIF) = @_; sub WriteXSFFileHeader my ($this, $outfile) = @_; return $this->WriteXSFAnimationFileHeader($outfile, ''); sub WriteXSFAnimationFileHeader my ($this, $outfile, $nStep) = @_; return 0; return 1; sub WriteXSFAnimationFileHeaderFromCIF my ($this, $outfile, $nStep, $CIF) = @_; return $this->WriteXSFAnimationFileHeader($outfile, $nStep); sub AddXSFAnimationFileStepFromCrystal my ($this, $outfile, $iStep, $Crystal) = @_; return 0 unless(open(OUT,">>$outfile")); return $iStep; sub WriteXSFFileFromCrystal my ($this, $outfile, $iCycle, $Crystal, $Crystal2) = @_; return 0 unless(open(OUT,">>$outfile")); return 1; sub WriteXSFFileFromCIF my ($this, $outfile, $CIF, $CIF2) = @_; my $Crystal = $CIF->GetCCrystal(); my $Crystal2; $Crystal2 = $CIF2->GetCCrystal() if($CIF2 ne ''); return $this->WriteXSFFileFromCrystal($outfile, '', $Crystal, $Crystal2) = @_; return $this->WriteXSFFileFromCrystal($outfile, '', $Crystal, $Crystal2) = @_; return 0; return 1; sub WriteBXSFFile my ($this, $OutFile, $PrimCrystal, $Title, $nBand, $nx, $ny, $nz, $EF, $BandIndex, $BandEnergy, $ProgName, $OneByOne, $IsPrint) = @_; return 0; return 1; sub ReadKList my ($this, $iSPG, $SPGName, $CellType) = @_; return ($path) unless($in); return ($path, @KList);