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vaspplugin.h File Reference

#include <stdio.h>
#include <math.h>
#include "molfile_plugin.h"

Go to the source code of this file.

Compounds

struct  vasp_plugindata_t

Defines

#define LINESIZE   1024
#define MAXATOMTYPES   100
#define M_PI   3.14159265358979323846

Functions

vasp_plugindata_tvasp_plugindata_malloc ()
void vasp_plugindata_free (vasp_plugindata_t *data)
void vasp_buildrotmat (vasp_plugindata_t *data)
void vasp_timestep_unitcell (molfile_timestep_t *ts, vasp_plugindata_t *data)


Define Documentation

#define LINESIZE   1024
 

Definition at line 18 of file vaspplugin.h.

#define M_PI   3.14159265358979323846
 

Definition at line 22 of file vaspplugin.h.

Referenced by vasp_timestep_unitcell.

#define MAXATOMTYPES   100
 

Definition at line 19 of file vaspplugin.h.

Referenced by open_vasp5xdatcar_read, open_vaspchgcar_read, open_vaspparchg_read, open_vaspposcar_read, open_vaspxdatcar_read, read_vaspoutcar_structure, and write_vaspposcar_timestep.


Function Documentation

void vasp_buildrotmat vasp_plugindata_t   data [static]
 

Definition at line 79 of file vaspplugin.h.

References vasp_plugindata_t::cell, and vasp_plugindata_t::rotmat.

Referenced by open_vaspchgcar_read, open_vaspoutcar_read, open_vaspparchg_read, open_vaspxdatcar_read, open_vaspxml_read, read_vasp5xdatcar_structure, and read_vaspposcar_timestep.

void vasp_plugindata_free vasp_plugindata_t   data [static]
 

Definition at line 64 of file vaspplugin.h.

References vasp_plugindata_t::atomlist, vasp_plugindata_t::file, vasp_plugindata_t::filename, vasp_plugindata_t::titleline, and vasp_plugindata_t::vol.

Referenced by close_vasp5xdatcar_read, close_vaspchgcar_read, close_vaspoutcar_read, close_vaspparchg_read, close_vaspposcar_read, close_vaspposcar_write, close_vaspxdatcar_read, close_vaspxml_read, open_vasp5xdatcar_read, open_vaspchgcar_read, open_vaspoutcar_read, open_vaspparchg_read, open_vaspposcar_read, open_vaspposcar_write, open_vaspxdatcar_read, and open_vaspxml_read.

vasp_plugindata_t* vasp_plugindata_malloc   [static]
 

Definition at line 44 of file vaspplugin.h.

References vasp_plugindata_t::atomlist, vasp_plugindata_t::file, vasp_plugindata_t::filename, vasp_plugindata_t::titleline, and vasp_plugindata_t::vol.

Referenced by open_vasp5xdatcar_read, open_vaspchgcar_read, open_vaspoutcar_read, open_vaspparchg_read, open_vaspposcar_read, open_vaspposcar_write, open_vaspxdatcar_read, and open_vaspxml_read.

void vasp_timestep_unitcell molfile_timestep_t   ts,
vasp_plugindata_t   data
[static]
 

Definition at line 111 of file vaspplugin.h.

References molfile_timestep_t::A, molfile_timestep_t::alpha, molfile_timestep_t::B, molfile_timestep_t::beta, molfile_timestep_t::C, vasp_plugindata_t::cell, molfile_timestep_t::gamma, and M_PI.

Referenced by read_vasp5xdatcar_timestep, read_vaspoutcar_timestep, read_vaspposcar_timestep, read_vaspxdatcar_timestep, and read_vaspxml_timestep.


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