#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 |
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Definition at line 44 of file mol2plugin.C. Referenced by open_mol2_read, read_mol2, read_mol2_bonds, and read_mol2_timestep. |
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Definition at line 484 of file mol2plugin.C. References mol2data::bondorder, mol2data::file, mol2data::from, and mol2data::to. |
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Definition at line 471 of file mol2plugin.C. References mol2data::bondorder, mol2data::file, mol2data::from, and mol2data::to. |
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Definition at line 335 of file mol2plugin.C. Referenced by write_mol2_timestep. |
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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. |
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Definition at line 307 of file mol2plugin.C. References mol2data::file, and mol2data::natoms. |
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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. |
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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. |
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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. |
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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. |
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Definition at line 558 of file mol2plugin.C. References VMDPLUGIN_API, and VMDPLUGIN_SUCCESS. |
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Definition at line 549 of file mol2plugin.C. References VMDPLUGIN_API, and VMDPLUGIN_SUCCESS. |
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Definition at line 553 of file mol2plugin.C. References VMDPLUGIN_API, vmdplugin_register_cb, and VMDPLUGIN_SUCCESS. |
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Definition at line 455 of file mol2plugin.C. References mol2data::bondorder, mol2data::from, MOLFILE_SUCCESS, mol2data::nbonds, and mol2data::to. |
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Definition at line 327 of file mol2plugin.C. References mol2data::atomlist, MOLFILE_SUCCESS, and mol2data::natoms. |
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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. |
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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. |