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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_t *	vasp_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)

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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.

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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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