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mol2plugin.C File Reference

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

Go to the source code of this file.

Compounds

struct  mol2data

Defines

#define LINESIZE   256

Functions

void * open_mol2_read (const char *path, const char *filetype, int *natoms)
int read_mol2 (void *v, int *optflags, molfile_atom_t *atoms)
int read_mol2_bonds_aux (void *v, int *nbonds, int **fromptr, int **toptr, float **bondorderptr)
int read_mol2_timestep (void *v, int natoms, molfile_timestep_t *ts)
void * open_mol2_write (const char *filename, const char *filetype, int natoms)
int write_mol2_structure (void *mydata, int optflags, const molfile_atom_t *atoms)
int write_mol2_timestep (void *mydata, const molfile_timestep_t *ts)
int write_mol2_bonds (void *v, int nbonds, int *fromptr, int *toptr, float *bondorderptr, int *bondtype, int nbondtypes, char **bondtypename)
void close_mol2_write (void *mydata)
void close_mol2_read (void *v)
int read_mol2_bonds (void *v, int *nbonds, int **fromptr, int **toptr, float **bondorderptr, int **bondtype, int *nbondtypes, char ***bondtypename)
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 plugin


Define Documentation

#define LINESIZE   256
 

Definition at line 44 of file mol2plugin.C.

Referenced by open_mol2_read, read_mol2, read_mol2_bonds_aux, and read_mol2_timestep.


Function Documentation

void close_mol2_read void *    v [static]
 

Definition at line 518 of file mol2plugin.C.

References mol2data::bondorder, mol2data::file, mol2data::from, and mol2data::to.

Referenced by VMDPLUGIN_init.

void close_mol2_write void *    mydata [static]
 

Definition at line 500 of file mol2plugin.C.

References mol2data::atomlist, mol2data::bondorder, mol2data::file, mol2data::from, and mol2data::to.

Referenced by VMDPLUGIN_init.

void* open_mol2_read const char *    path,
const char *    filetype,
int *    natoms
[static]
 

Definition at line 56 of file mol2plugin.C.

References mol2data::bondorder, mol2data::coords_read, mol2data::file, mol2data::from, LINESIZE, MOLFILE_CHARGE, MOLFILE_NOOPTIONS, mol2data::natoms, mol2data::nbonds, mol2data::optflags, and mol2data::to.

Referenced by VMDPLUGIN_init.

void* open_mol2_write const char *    filename,
const char *    filetype,
int    natoms
[static]
 

Definition at line 309 of file mol2plugin.C.

References mol2data::file, mol2data::natoms, and mol2data::nbonds.

Referenced by VMDPLUGIN_init.

int read_mol2 void *    v,
int *    optflags,
molfile_atom_t   atoms
[static]
 

Definition at line 111 of file mol2plugin.C.

References molfile_atom_t::chain, molfile_atom_t::charge, mol2data::file, LINESIZE, MOLFILE_ERROR, molfile_atom_t::name, mol2data::natoms, mol2data::optflags, molfile_atom_t::resid, molfile_atom_t::resname, molfile_atom_t::segid, and molfile_atom_t::type.

Referenced by VMDPLUGIN_init.

int read_mol2_bonds void *    v,
int *    nbonds,
int **    fromptr,
int **    toptr,
float **    bondorderptr,
int **    bondtype,
int *    nbondtypes,
char ***    bondtypename
[static]
 

Definition at line 533 of file mol2plugin.C.

References mol2data::bondorder, mol2data::file, mol2data::from, MOLFILE_ERROR, mol2data::nbonds, read_mol2_bonds_aux, and mol2data::to.

Referenced by VMDPLUGIN_init.

int read_mol2_bonds_aux void *    v,
int *    nbonds,
int **    fromptr,
int **    toptr,
float **    bondorderptr
[static]
 

Definition at line 175 of file mol2plugin.C.

References mol2data::bondorder, mol2data::file, mol2data::from, LINESIZE, MOLFILE_ERROR, mol2data::nbonds, and mol2data::to.

Referenced by read_mol2_bonds.

int read_mol2_timestep void *    v,
int    natoms,
molfile_timestep_t   ts
[static]
 

Definition at line 262 of file mol2plugin.C.

References molfile_timestep_t::coords, mol2data::coords_read, mol2data::file, LINESIZE, MOLFILE_ERROR, and mol2data::natoms.

Referenced by VMDPLUGIN_init.

VMDPLUGIN_API int VMDPLUGIN_fini void   
 

Definition at line 606 of file mol2plugin.C.

References VMDPLUGIN_API, and VMDPLUGIN_SUCCESS.

VMDPLUGIN_API int VMDPLUGIN_init void   
 

Definition at line 577 of file mol2plugin.C.

References molfile_plugin_t::close_file_read, molfile_plugin_t::close_file_write, close_mol2_read, close_mol2_write, molfile_plugin_t::filename_extension, MOLFILE_PLUGIN_TYPE, molfile_plugin_t::open_file_read, molfile_plugin_t::open_file_write, open_mol2_read, open_mol2_write, molfile_plugin_t::read_bonds, read_mol2, read_mol2_bonds, read_mol2_timestep, molfile_plugin_t::read_next_timestep, molfile_plugin_t::read_structure, vmdplugin_ABIVERSION, VMDPLUGIN_API, VMDPLUGIN_SUCCESS, VMDPLUGIN_THREADSAFE, molfile_plugin_t::write_bonds, write_mol2_bonds, write_mol2_structure, write_mol2_timestep, molfile_plugin_t::write_structure, and molfile_plugin_t::write_timestep.

VMDPLUGIN_API int VMDPLUGIN_register void *    v,
vmdplugin_register_cb    cb
 

Definition at line 601 of file mol2plugin.C.

References VMDPLUGIN_API, vmdplugin_register_cb, and VMDPLUGIN_SUCCESS.

int write_mol2_bonds void *    v,
int    nbonds,
int *    fromptr,
int *    toptr,
float *    bondorderptr,
int *    bondtype,
int    nbondtypes,
char **    bondtypename
[static]
 

Definition at line 474 of file mol2plugin.C.

References mol2data::bondorder, mol2data::from, mol2data::nbonds, and mol2data::to.

Referenced by VMDPLUGIN_init.

int write_mol2_structure void *    mydata,
int    optflags,
const molfile_atom_t   atoms
[static]
 

Definition at line 331 of file mol2plugin.C.

References mol2data::atomlist, and mol2data::natoms.

Referenced by VMDPLUGIN_init.

int write_mol2_timestep void *    mydata,
const molfile_timestep_t   ts
[static]
 

Definition at line 401 of file mol2plugin.C.

References mol2data::atomlist, mol2data::bondorder, molfile_atom_t::charge, molfile_timestep_t::coords, mol2data::file, mol2data::from, molfile_atom_t::name, mol2data::natoms, mol2data::nbonds, molfile_atom_t::resid, molfile_atom_t::resname, mol2data::to, and molfile_atom_t::type.

Referenced by VMDPLUGIN_init.


Variable Documentation

molfile_plugin_t plugin [static]
 

Definition at line 575 of file mol2plugin.C.


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