package GULP
@ISA = qw()

sub CheckFileType
my ($path) = @_;
return "GULP DENS file";
return "GULP DISP file";
return undef;

sub ReadFiles
my ($this, $filename, $TargetData) = @_;
return $this->ReadDENS($filename, $TargetData);
return $this->ReadDISP($filename);
return undef;

sub LibraryDir
my $this = shift;
return $this->{'LibraryDir'} if($this->{'LibraryDir'});
return $this->{'LibraryDir'} = $GULPLibDir;

sub SetLibraryDir
sub SetLibraryDir { my($this,$d)=
return $this->{'LibraryDir'} = $d;

sub SetSampleName
my ($this, $name) = @_;
return $this->{'SampleName'} = $name;

sub SampleName
my ($this) = @_;
return $this->{'SampleName'};

sub SetLibraryFile
my ($this, $file) = @_;
return $this->{'LibraryPath'};

sub LibraryPath
my ($this) = @_;
return $this->{'LibraryPath'};

sub new
my ($module) = @_;
return $this;

sub DESTROY
my $this = shift;

sub ReadDENS
my ($this, $path) = @_;
return undef unless($in);
return $path;

sub ReadDISP
my ($this, $path) = @_;
return undef unless($in);
return $path;

sub ReadSpecies
my ($this, $atom, $cstype) = @_;
return ("$atom core 0.0", '') if($cstype eq 'undefined');
return () unless(open(IN,"<$GULPLibaryPath"));
return ($SpeciesCore, $SpeciesShell);

sub ReadSpring
my ($this, $atom, $cstype) = @_;
return ('', '') if($cstype eq 'core' or $cstype eq 'undefined');
return '' unless(open(IN,"<$GULPLibaryPath"));
return $Spring;

sub ReadBuckinghamPotential
my ($this, $atom1, $atom2, $cstype1, $cstype2) = @_;
return () unless(open(IN,"<$GULPLibaryPath"));

sub GetnAtomFromMDHistory
my ($this, $fname) = @_;
return 0 unless(open(IN,"<$fname"));
return $count;

sub GetMDStepFromMDHistory
my ($this, $fname) = @_;
return 0 unless(open(IN,"<$fname"));
return $count;

sub GetNextCrystalStructureFromMDHistory
my ($this, $in, $nAtom) = @_;
return -2;
return (1,1) if($a eq '');
return ($CIF,$TotalTime);

sub ExtractCrystalStructureFromMDHistory
my ($this, $fname, $istep) = @_;
return (0,0) unless(open(IN,"<$fname"));
return -2;
return (1,1) if($a eq '');
return ($CIF,$TotalTime);

sub ExtractCrystalStructuresFromOptimiseOutput
my ($this, $fname, $iFileType) = @_;
return $this->ExtractCrystalStructureFromOptimiseOutput2($fname) if($iFileType == 2);
return $this->ExtractCrystalStructureFromOptimiseOutput1($fname) if($iFileType == 1);

sub ExtractCrystalStructureFromOptimiseOutput2
my ($this, $fname) = @_;
return 0 unless(open(IN,"<$fname"));
return -1;
return -2;
return $CIF;

sub ExtractCrystalStructureFromOptimiseOutput1
my ($this, $fname) = @_;
return 0 unless(open(IN,"<$fname"));
return -1;
return -2;
return $CIF;

sub GetCCrystalFromInput
my ($this, $fname) = @_;
return 0 unless($in);
return -2;
return $Crystal;

sub SaveMDLatticeHistoryToCSV
my ($this, $infile, $outfile) = @_;
return -1 unless(open(IN, "<$infile"));
return -2;
return 1;

sub SaveMDPropertyHistoryToCSV
my ($this, $infile, $outfile) = @_;
return -1 unless(open(IN, "<$infile"));
return -2;
return 1;

sub SetUseShellModelForCation
my ($this,$val) = @_;
return $this->{'UseShellModelForCation'} = $val;

sub UseShellModelForCation
my ($this) = @_;
return $this->{'UseShellModelForCation'};

sub SetUseShellModelForAnion
my ($this,$val) = @_;
return $this->{'UseShellModelForAnion'} = $val;

sub UseShellModelForAnion
my ($this) = @_;
return $this->{'UseShellModelForAnion'};

sub SaveGULPInputFile
my ($this, $Crystal, $Function, $filename, $IsChooseRandomly) = @_;
return;
return 1;