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vaspoutcarplugin.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.


void * open_vaspoutcar_read (const char *filename, const char *filetype, int *natoms)
int read_vaspoutcar_structure (void *mydata, int *optflags, molfile_atom_t *atoms)
int read_vaspoutcar_timestep (void *mydata, int natoms, molfile_timestep_t *ts)
void close_vaspoutcar_read (void *mydata)
int VMDPLUGIN_init ()
int VMDPLUGIN_register (void *v, vmdplugin_register_cb cb)
int VMDPLUGIN_fini ()


molfile_plugin_t plugin

Function Documentation

void close_vaspoutcar_read void *    mydata [static]

Definition at line 254 of file vaspoutcarplugin.c.

References vasp_plugindata_free.

Referenced by VMDPLUGIN_init.

void* open_vaspoutcar_read const char *    filename,
const char *    filetype,
int *    natoms

Definition at line 38 of file vaspoutcarplugin.c.

References vasp_plugindata_t::cell, vasp_plugindata_t::file, vasp_plugindata_t::filename, MOLFILE_NUMATOMS_UNKNOWN, vasp_plugindata_t::numatoms, vasp_buildrotmat, vasp_plugindata_free, and vasp_plugindata_malloc.

Referenced by VMDPLUGIN_init.

int read_vaspoutcar_structure void *    mydata,
int *    optflags,
molfile_atom_t   atoms

Definition at line 100 of file vaspoutcarplugin.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, MAXATOMTYPES, 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, and molfile_atom_t::type.

Referenced by VMDPLUGIN_init.

int read_vaspoutcar_timestep void *    mydata,
int    natoms,
molfile_timestep_t   ts

Definition at line 219 of file vaspoutcarplugin.c.

References molfile_timestep_t::coords, vasp_plugindata_t::file, MOLFILE_EOF, vasp_plugindata_t::numatoms, vasp_plugindata_t::rotmat, and vasp_timestep_unitcell.

Referenced by VMDPLUGIN_init.

int VMDPLUGIN_fini void   

Definition at line 287 of file vaspoutcarplugin.c.


int VMDPLUGIN_init void   

Definition at line 264 of file vaspoutcarplugin.c.

References molfile_plugin_t::close_file_read, close_vaspoutcar_read, molfile_plugin_t::filename_extension, MOLFILE_PLUGIN_TYPE, molfile_plugin_t::open_file_read, open_vaspoutcar_read, molfile_plugin_t::read_next_timestep, molfile_plugin_t::read_structure, read_vaspoutcar_structure, read_vaspoutcar_timestep, vmdplugin_ABIVERSION, VMDPLUGIN_SUCCESS, and VMDPLUGIN_THREADUNSAFE.

int VMDPLUGIN_register void *    v,
vmdplugin_register_cb    cb

Definition at line 282 of file vaspoutcarplugin.c.

References vmdplugin_register_cb, and VMDPLUGIN_SUCCESS.

Variable Documentation

molfile_plugin_t plugin [static]

Definition at line 262 of file vaspoutcarplugin.c.

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