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cellFile.cpp
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cellFile.cpp
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#include "cellFile.h"
#include "input.h"
bool CellFile::CheckGeometry( Cell &cel )
{
TITLE("CellFile","CheckGeometry");
// (1) read in geometry file from PROFESS
if(INPUT.geo_in_type=="PROFESS")
{
// return CheckGeometry_PROFESS(cel);
}
// (2) read in geometry file from VASP
else if(INPUT.geo_in_type=="VASP")
{
return CheckGeometry_VASP(cel);
}
// (3) read in geometry file from Quantum espresso.
else if(INPUT.geo_in_type=="QE")
{
// CellQE::CheckGeometry(cel_in3);
}
// (4) read in geometry file from LAMMPS
else if(INPUT.geo_in_type=="LAMMPS")
{
return CheckGeometry_LAMMPS(cel);
}
else if(INPUT.geo_in_type=="ABACUS")
{
return CheckGeometry_ABACUS(cel);
}
else
{
cout << " Error here: CheckGeometry." << endl;
cout << " geo_in_type = " << INPUT.geo_in_type << endl;
exit(0);
}
return false;
}
bool CellFile::ReadGeometry( Cell &cel )
{
TITLE("CellFile","ReadGeometry");
// (1) read in geometry file from PROFESS
if(INPUT.geo_in_type=="PROFESS")
{
// return ReadGeometry_PROFESS(cel);
}
// (2) read in geometry file from VASP
else if(INPUT.geo_in_type=="VASP")
{
return ReadGeometry_VASP(cel);
}
// (3) read in geometry file from Quantum espresso.
else if(INPUT.geo_in_type=="QE")
{
// CellQE::ReadGeometry(cel_in3);
}
// (4) read in geometry file from LAMMPS.
else if(INPUT.geo_in_type=="LAMMPS")
{
return ReadGeometry_LAMMPS(cel);
}
else if(INPUT.geo_in_type=="ABACUS")
{
return ReadGeometry_ABACUS(cel);
}
else
{
cout << " Error here: ReadGeometry." << endl;
cout << " geo_in_type = " << INPUT.geo_in_type << endl;
exit(0);
}
return false;
}
void CellFile::WriteGeometry( Cell &cel, bool cartesian )
{
ofstream ofs( INPUT.geo_out.c_str() );
if(INPUT.geo_out_type=="PROFESS")
{
cout << " write geometry for PROFESS " << endl;
// WriteGeometry_PROFESS( cel, cartesian );
}
else if(INPUT.geo_out_type=="VASP")
{
cout << " write geometry for vasp " << endl;
WriteGeometry_VASP( cel, cartesian );
WriteGeometry_XYZ( cel );
}
else if(INPUT.geo_out_type=="LAMMPS")
{
WriteGeometry_LAMMPS( cel );
}
else
{
cout<< " Error here: WriteGeometry." << endl;
exit(0);
}
return;
}
void CellFile::WriteGeometry_XYZ( Cell &cel )
{
TITLE("CellFile","WriteGeometry_XYZ");
ofstream ofs("FinalGeometry.xyz");
ofs << cel.nat << endl;
ofs << cel.system_name << endl;
for(int it=0; it<INPUT.ntype; ++it)
{
cout << " type=" << it+1 << endl;
cout << " natom=" << cel.atom[it].na << endl;
for(int ia=0; ia<cel.atom[it].na; ++ia)
{
ofs << cel.atom[it].id
<< " " << cel.atom[it].pos[ia].x
<< " " << cel.atom[it].pos[ia].y
<< " " << cel.atom[it].pos[ia].z << endl;
}
}
ofs.close();
return;
}
bool CellFile::ReadVelocity( Cell &cel )
{
TITLE("CellFile","ReadVelocity");
// (1) read in velocity file from PROFESS
if(INPUT.velcor_in_type=="PROFESS")
{
// return ReadVelocity_PROFESS(cel);
}
// (2) read in velocity file from VASP
else if(INPUT.velcor_in_type=="VASP")
{
}
// (3) read in velocity file from Quantum espresso.
else if(INPUT.velcor_in_type=="QE")
{
}
else
{
cout << " Error in CellFile::ReadVelocity, please indiate velcor_in_type" << endl;
exit(0);
}
return false;
}