package CRYSTAL06 @ISA = qw() sub ClearAll sub ClearAll { my $this= sub FileType return shift->{'FileType'}; sub FileName return shift->{'FileName'}; sub SetFileName sub SetFileName { my ($this,$f)= return $this->{'FileName'} = $f; return shift->{'DataArray'}; my ($this, $da) = @_; return $this->{'DataArray'} = $da; sub SetSampleName sub SetSampleName { my ($this,$n)= return $this->{'SampleName'} = $n; sub SampleName return shift->{'SampleName'}; sub GetFileName my($this, $path, $fname) = return Deps::MakePath($s, $fname); sub GetD12FileName sub GetD12FileName { my($this,$f)= return Deps::ReplaceExtension($f, ".d12"); sub GetD3FileName sub GetD3FileName { my($this,$f)= return Deps::ReplaceExtension($f, ".d12"); sub FindD12FileName my ($path) = @_; return $files[0]; sub ReadSampleNameFromD12File my ($path) = @_; return undef; return $line; sub CheckFileType my ($path) = @_; return "CRYSTAL06 OUTPUT file"; return "CRYSTAL06 PROPERTY OUTPUT file"; return "CRYSTAL06 DOS file"; return "CRYSTAL06 BAND file"; return undef; sub ReadStructureFromD12 my ($this, $path) = @_; return undef; return $Crystal; sub ReadOUTPUT my ($this, $path, $target) = @_; return undef unless($in); return $path; sub ReadOUTPUTP my ($this, $filename, $TargetData) = @_; return undef; sub ReadDOSS my ($this, $filename) = @_; return undef; return $filename; sub ReadBAND my ($this, $path) = @_; return undef unless($in); return $path; sub ReadFiles my ($this, $filename, $TargetData) = @_; return $this->ReadOUTPUT($filename, $TargetData); return $this->ReadOUTPUTP($filename, $TargetData); return $this->ReadDOSS($filename); return $this->ReadBAND($filename); return undef; sub new my ($module) = @_; return $this; sub DESTROY sub DESTROY { my $this = sub MakeD12File my ($this, $Crystal, $Function, $SpinPolarized, $fname) = @_; return 0; return 1; sub MakeD3File my ($this, $Crystal, $Function, $D3) = @_; return -1; sub END sub END sub END sub END sub END sub END sub END sub END sub END return 1; sub SaveInputFiles my ($this, $Crystal, $Function, $SpinPolarized, $Dir, $IsChooseRandomly) = @_; return () if($ret <= 0); return ($D12) if($ret <= 0); return ($D12, $D3);