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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


Define Documentation

#define M_PI_2   1.57079632679489661922
 

Definition at line 49 of file lammpspluginA.c.


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.


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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