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lammpspluginA.c File Reference

#include "largefiles.h"
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <ctype.h>
#include <math.h>
#include <float.h>
#include "molfile_plugin.h"

Go to the source code of this file.

Compounds
struct	lammpsdata
Defines
#define	M_PI_2   1.57079632679489661922
Functions
char *	find_next_item (FILE *fd, char *szItem)
int	find_item (FILE *fd, char *szItem)
void *	open_lammps_read (const char *filename, const char *filetype, int *natoms)
int	read_lammps_structure (void *mydata, int *optflags, molfile_atom_t *atoms)
int	read_lammps_timestep (void *mydata, int natoms, molfile_timestep_t *ts)
void	close_lammps_read (void *mydata)
VMDPLUGIN_API int	VMDPLUGIN_init ()
VMDPLUGIN_API int	VMDPLUGIN_register (void *v, vmdplugin_register_cb cb)
VMDPLUGIN_API int	VMDPLUGIN_fini ()
Variables
molfile_plugin_t	lammpsplugin

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Define Documentation

#define M_PI_2   1.57079632679489661922

Definition at line 49 of file lammpspluginA.c.

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Function Documentation

void close_lammps_read (  void *    mydata )  [static]

Definition at line 271 of file lammpspluginA.c. References lammpsdata::file, lammpsdata::file_name, and lammpsdata::graphlist.

int find_item (  FILE *    fd, char *    szItem )  [static]

Definition at line 84 of file lammpspluginA.c. References find_next_item. Referenced by open_lammps_read, read_lammps_structure, and read_lammps_timestep.

char* find_next_item (  FILE *    fd, char *    szItem )  [static]

Definition at line 59 of file lammpspluginA.c. Referenced by find_item.

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

Definition at line 94 of file lammpspluginA.c. References lammpsdata::file, lammpsdata::file_name, find_item, lammpsdata::graphlist, and lammpsdata::numatoms.

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

Definition at line 126 of file lammpspluginA.c. References molfile_atom_t::chain, lammpsdata::file, lammpsdata::file_name, find_item, MOLFILE_ERROR, MOLFILE_NOOPTIONS, molfile_atom_t::name, lammpsdata::numatoms, molfile_atom_t::resid, molfile_atom_t::resname, molfile_atom_t::segid, and molfile_atom_t::type.

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

Definition at line 179 of file lammpspluginA.c. References molfile_timestep_t::A, molfile_timestep_t::alpha, molfile_timestep_t::B, molfile_timestep_t::beta, molfile_timestep_t::C, molfile_timestep_t::coords, lammpsdata::file, lammpsdata::file_name, find_item, molfile_timestep_t::gamma, MOLFILE_ERROR, and MOLFILE_SUCCESS.

VMDPLUGIN_API int VMDPLUGIN_fini (  void    )

Definition at line 314 of file lammpspluginA.c. References VMDPLUGIN_API, and VMDPLUGIN_SUCCESS.

VMDPLUGIN_API int VMDPLUGIN_init (  void    )

Definition at line 305 of file lammpspluginA.c. References VMDPLUGIN_API, and VMDPLUGIN_SUCCESS.

VMDPLUGIN_API int VMDPLUGIN_register (  void *    v, vmdplugin_register_cb    cb )

Definition at line 309 of file lammpspluginA.c. References VMDPLUGIN_API, vmdplugin_register_cb, and VMDPLUGIN_SUCCESS.

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Variable Documentation

molfile_plugin_t lammpsplugin [static]

Initial value: { vmdplugin_ABIVERSION, MOLFILE_PLUGIN_TYPE, "lammpstrj", "LAMMPS Trajectory", "John E. Stone", 0, 3, VMDPLUGIN_THREADSAFE, "lammpstrj", open_lammps_read, read_lammps_structure, 0, read_lammps_timestep, close_lammps_read, 0, 0, 0, 0, 0, 0, 0, } Definition at line 281 of file lammpspluginA.c.

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