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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


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.


Variable Documentation

molfile_plugin_t plugin [static]
 

Definition at line 386 of file vaspposcarplugin.c.


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