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vaspposcarplugin.c File Reference

#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include "molfile_plugin.h"
#include "vaspplugin.h"
#include "periodic_table.h"

Go to the source code of this file.

Functions
void *	open_vaspposcar_read (const char *filename, const char *filetype, int *natoms)
int	read_vaspposcar_structure (void *mydata, int *optflags, molfile_atom_t *atoms)
int	read_vaspposcar_timestep (void *mydata, int natoms, molfile_timestep_t *ts)
void	close_vaspposcar_read (void *mydata)
void *	open_vaspposcar_write (const char *filename, const char *filetype, int natoms)
int	write_vaspposcar_structure (void *mydata, int optflags, const molfile_atom_t *atoms)
int	write_vaspposcar_timestep (void *mydata, const molfile_timestep_t *ts)
void	close_vaspposcar_write (void *mydata)
int	VMDPLUGIN_init ()
int	VMDPLUGIN_register (void *v, vmdplugin_register_cb cb)
int	VMDPLUGIN_fini ()
Variables
molfile_plugin_t	plugin

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Function Documentation

void close_vaspposcar_read (  void *    mydata )  [static]

Definition at line 283 of file vaspposcarplugin.c. References vasp_plugindata_free. Referenced by VMDPLUGIN_init.

void close_vaspposcar_write (  void *    mydata )  [static]

Definition at line 378 of file vaspposcarplugin.c. References vasp_plugindata_free. Referenced by VMDPLUGIN_init.

void* open_vaspposcar_read (  const char *    filename, const char *    filetype, int *    natoms )  [static]

Definition at line 38 of file vaspposcarplugin.c. References vasp_plugindata_t::eachatom, vasp_plugindata_t::file, vasp_plugindata_t::filename, MAXATOMTYPES, MOLFILE_NUMATOMS_UNKNOWN, vasp_plugindata_t::numatoms, vasp_plugindata_t::titleline, vasp_plugindata_free, vasp_plugindata_malloc, and vasp_plugindata_t::version. Referenced by VMDPLUGIN_init.

void* open_vaspposcar_write (  const char *    filename, const char *    filetype, int    natoms )  [static]

Definition at line 291 of file vaspposcarplugin.c. References vasp_plugindata_t::file, vasp_plugindata_t::filename, vasp_plugindata_t::numatoms, vasp_plugindata_free, and vasp_plugindata_malloc. Referenced by VMDPLUGIN_init.

int read_vaspposcar_structure (  void *    mydata, int *    optflags, molfile_atom_t *    atoms )  [static]

Definition at line 117 of file vaspposcarplugin.c. References molfile_atom_t::atomicnumber, molfile_atom_t::chain, vasp_plugindata_t::eachatom, vasp_plugindata_t::file, vasp_plugindata_t::filename, get_pte_idx, get_pte_label, get_pte_mass, get_pte_vdw_radius, molfile_atom_t::mass, MOLFILE_ATOMICNUMBER, MOLFILE_ERROR, MOLFILE_MASS, MOLFILE_RADIUS, molfile_atom_t::name, vasp_plugindata_t::numatoms, molfile_atom_t::radius, molfile_atom_t::resid, molfile_atom_t::resname, molfile_atom_t::segid, vasp_plugindata_t::titleline, molfile_atom_t::type, and vasp_plugindata_t::version. Referenced by VMDPLUGIN_init.

int read_vaspposcar_timestep (  void *    mydata, int    natoms, molfile_timestep_t *    ts )  [static]

Definition at line 212 of file vaspposcarplugin.c. References vasp_plugindata_t::cell, molfile_timestep_t::coords, vasp_plugindata_t::file, vasp_plugindata_t::filename, MOLFILE_EOF, vasp_plugindata_t::numatoms, vasp_plugindata_t::rotmat, vasp_buildrotmat, vasp_timestep_unitcell, and vasp_plugindata_t::version. Referenced by VMDPLUGIN_init.

int VMDPLUGIN_fini (  void    )

Definition at line 415 of file vaspposcarplugin.c. References VMDPLUGIN_SUCCESS.

int VMDPLUGIN_init (  void    )

Definition at line 388 of file vaspposcarplugin.c. References molfile_plugin_t::close_file_read, molfile_plugin_t::close_file_write, close_vaspposcar_read, close_vaspposcar_write, molfile_plugin_t::filename_extension, MOLFILE_PLUGIN_TYPE, molfile_plugin_t::open_file_read, molfile_plugin_t::open_file_write, open_vaspposcar_read, open_vaspposcar_write, molfile_plugin_t::read_next_timestep, molfile_plugin_t::read_structure, read_vaspposcar_structure, read_vaspposcar_timestep, vmdplugin_ABIVERSION, VMDPLUGIN_SUCCESS, VMDPLUGIN_THREADUNSAFE, molfile_plugin_t::write_structure, molfile_plugin_t::write_timestep, write_vaspposcar_structure, and write_vaspposcar_timestep.

int VMDPLUGIN_register (  void *    v, vmdplugin_register_cb    cb )

Definition at line 410 of file vaspposcarplugin.c. References vmdplugin_register_cb, and VMDPLUGIN_SUCCESS.

int write_vaspposcar_structure (  void *    mydata, int    optflags, const molfile_atom_t *    atoms )  [static]

Definition at line 312 of file vaspposcarplugin.c. References vasp_plugindata_t::atomlist, MOLFILE_ERROR, and vasp_plugindata_t::numatoms. Referenced by VMDPLUGIN_init.

int write_vaspposcar_timestep (  void *    mydata, const molfile_timestep_t *    ts )  [static]

Definition at line 327 of file vaspposcarplugin.c. References molfile_timestep_t::A, molfile_timestep_t::alpha, vasp_plugindata_t::atomlist, molfile_timestep_t::B, molfile_timestep_t::beta, molfile_timestep_t::C, molfile_timestep_t::coords, vasp_plugindata_t::file, molfile_timestep_t::gamma, MAXATOMTYPES, MOLFILE_ERROR, vasp_plugindata_t::numatoms, and molfile_atom_t::type. Referenced by VMDPLUGIN_init.

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Variable Documentation

molfile_plugin_t plugin [static]

Definition at line 386 of file vaspposcarplugin.c.

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