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cellFile.h
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cellFile.h
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#ifndef CELLFILE_H
#define CELLFILE_H
#include "gfun.h"
#include "vec3.h"
#include "cell.h"
// each file containing a set of type of atoms.
class CellFile : public Cell
{
public:
CellFile(){};
~CellFile(){};
static bool ReadGeometry( Cell &cel );
static bool CheckGeometry( Cell &cel );
static void WriteGeometry( Cell &cel, bool cartesian=false );
static bool ReadVelocity( Cell &cel );
private:
// set this function as static because
// not each cell need to read the geometry
// static bool ReadGeometry_PROFESS( Cell &cel );
static bool ReadGeometry_VASP( Cell &cel );
static bool ReadGeometry_QE( Cell &cel );
static bool ReadGeometry_LAMMPS( Cell &cel );
static bool ReadGeometry_ABACUS( Cell &cel ); // mohan add 2015-07-24
// static bool CheckGeometry_PROFESS( Cell &cel );
static bool CheckGeometry_VASP( Cell &cel );
static bool CheckGeometry_QE( Cell &cel );
static bool CheckGeometry_LAMMPS( Cell &cel );
static bool CheckGeometry_ABACUS( Cell &cel ); // mohan add 2015-07-24
// static void WriteGeometry_PROFESS( Cell &cel, bool cartesian );
static void WriteGeometry_VASP( Cell &cel, bool cartesian );
static void WriteGeometry_QE( Cell &cel );
static void WriteGeometry_LAMMPS( Cell &cel ); // mohan add 2013-09-20
static void WriteGeometry_ABACUS( Cell &cel ); // mohan add 2015-07-24
static void WriteGeometry_XYZ( Cell &cel );
static bool ReadVelocity_PROFESS( Cell &cel );
static bool ReadVelocity_VASP( Cell &cel );
};
#endif