---

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 (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)
void	getmol2ff (char *outputtype, const char *psftype)
int	write_mol2_timestep (void *mydata, const molfile_timestep_t *ts)
int	write_bonds (void *v, int nbonds, int *fromptr, int *toptr, float *bondorderptr)
void	close_mol2_write (void *mydata)
void	close_mol2_read (void *v)
int	read_bonds (void *v, int *nbonds, int **fromptr, int **toptr, float **bondorderptr)
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	mol2plugin

---

Define Documentation

#define LINESIZE   256

Definition at line 44 of file mol2plugin.C. Referenced by open_mol2_read, read_mol2, read_mol2_bonds, and read_mol2_timestep.

---

Function Documentation

void close_mol2_read (  void *    v )  [static]

Definition at line 484 of file mol2plugin.C. References mol2data::bondorder, mol2data::file, mol2data::from, and mol2data::to.

void close_mol2_write (  void *    mydata )  [static]

Definition at line 471 of file mol2plugin.C. References mol2data::bondorder, mol2data::file, mol2data::from, and mol2data::to.

void getmol2ff (  char *    outputtype, const char *    psftype )

Definition at line 335 of file mol2plugin.C. Referenced by write_mol2_timestep.

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.

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

Definition at line 307 of file mol2plugin.C. References mol2data::file, and mol2data::natoms.

int read_bonds (  void *    v, int *    nbonds, int **    fromptr, int **    toptr, float **    bondorderptr )  [static]

Definition at line 496 of file mol2plugin.C. References mol2data::bondorder, mol2data::file, mol2data::from, MOLFILE_ERROR, MOLFILE_SUCCESS, mol2data::nbonds, read_mol2_bonds, and mol2data::to.

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

Definition at line 110 of file mol2plugin.C. References molfile_atom_t::chain, molfile_atom_t::charge, mol2data::file, LINESIZE, MOLFILE_ERROR, MOLFILE_SUCCESS, 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.

int read_mol2_bonds (  void *    v, int *    nbonds, int **    fromptr, int **    toptr, float **    bondorderptr )  [static]

Definition at line 173 of file mol2plugin.C. References mol2data::bondorder, mol2data::file, mol2data::from, LINESIZE, MOLFILE_ERROR, MOLFILE_SUCCESS, mol2data::nbonds, and mol2data::to. Referenced by read_bonds.

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

Definition at line 257 of file mol2plugin.C. References molfile_timestep_t::coords, mol2data::coords_read, mol2data::file, LINESIZE, MOLFILE_EOF, MOLFILE_ERROR, MOLFILE_SUCCESS, and mol2data::natoms.

VMDPLUGIN_API int VMDPLUGIN_fini (  void    )

Definition at line 558 of file mol2plugin.C. References VMDPLUGIN_API, and VMDPLUGIN_SUCCESS.

VMDPLUGIN_API int VMDPLUGIN_init (  void    )

Definition at line 549 of file mol2plugin.C. References VMDPLUGIN_API, and VMDPLUGIN_SUCCESS.

VMDPLUGIN_API int VMDPLUGIN_register (  void *    v, vmdplugin_register_cb    cb )

Definition at line 553 of file mol2plugin.C. References VMDPLUGIN_API, vmdplugin_register_cb, and VMDPLUGIN_SUCCESS.

int write_bonds (  void *    v, int    nbonds, int *    fromptr, int *    toptr, float *    bondorderptr )  [static]

Definition at line 455 of file mol2plugin.C. References mol2data::bondorder, mol2data::from, MOLFILE_SUCCESS, mol2data::nbonds, and mol2data::to.

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

Definition at line 327 of file mol2plugin.C. References mol2data::atomlist, MOLFILE_SUCCESS, and mol2data::natoms.

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

Definition at line 385 of file mol2plugin.C. References mol2data::atomlist, mol2data::bondorder, molfile_atom_t::charge, molfile_timestep_t::coords, mol2data::file, mol2data::from, getmol2ff, MOLFILE_SUCCESS, molfile_atom_t::name, mol2data::natoms, mol2data::nbonds, molfile_atom_t::resid, molfile_atom_t::resname, mol2data::to, and molfile_atom_t::type.

---

Variable Documentation

molfile_plugin_t mol2plugin [static]

Initial value: { vmdplugin_ABIVERSION, MOLFILE_PLUGIN_TYPE, "mol2", "MDL mol2", "Peter Freddolino and Eamon Caddigan", 0, 8, VMDPLUGIN_THREADSAFE, "mol2", open_mol2_read, read_mol2, read_bonds, read_mol2_timestep, close_mol2_read, open_mol2_write, write_mol2_structure, write_mol2_timestep, close_mol2_write, 0, 0, 0, 0, write_bonds } Definition at line 523 of file mol2plugin.C.

---