#include "molfile_plugin.h"
#include <stdlib.h>
#include <stdio.h>
#include <string.h>
Go to the source code of this file.
Compounds | |
struct | bgfdata |
Defines | |
#define | LINESIZE 256 |
Functions | |
void * | open_bgf_read (const char *path, const char *filetype, int *natoms) |
void | adjust_bgf_field_string (char *field) |
void | get_bgf_coordinates (const char *record, float *x, float *y, float *z) |
void | get_bgf_fields (const char *record, char *name, char *resname, char *chain, char *segname, int *resid, char *type, float *charge, float *x, float *y, float *z) |
int | read_bgf_structure (void *v, int *optflags, molfile_atom_t *atoms) |
int | read_bgf_timestep (void *v, int natoms, molfile_timestep_t *ts) |
void * | open_bgf_write (const char *filename, const char *filetype, int natoms) |
int | write_bgf_structure (void *mydata, int optflags, const molfile_atom_t *atoms) |
void | getatomfield (char *atomfield, const char *resname) |
void | getdreiidff (char *outputtype, const char *psftype, int &numbonds, int &lp) |
int | read_bgf_bonds (void *v, int *nbonds, int **fromptr, int **toptr, float **bondorderptr) |
int | read_bonds (void *v, int *nbonds, int **fromptr, int **toptr, float **bondorderptr) |
int | write_bgf_timestep (void *mydata, const molfile_timestep_t *ts) |
int | write_bonds (void *v, int nbonds, int *fromptr, int *toptr, float *bondorderptr) |
void | close_bgf_write (void *mydata) |
void | close_bgf_read (void *v) |
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 | bgfplugin |
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Definition at line 28 of file bgfplugin.C. Referenced by open_bgf_read, read_bgf_bonds, read_bgf_structure, and read_bgf_timestep. |
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Definition at line 91 of file bgfplugin.C. |
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Definition at line 652 of file bgfplugin.C. References bgfdata::bondorder, bgfdata::file, bgfdata::from, and bgfdata::to. |
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Definition at line 639 of file bgfplugin.C. References bgfdata::atomlist, bgfdata::bondorder, bgfdata::file, bgfdata::from, and bgfdata::to. |
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Definition at line 108 of file bgfplugin.C. |
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Definition at line 129 of file bgfplugin.C. References adjust_bgf_field_string, get_bgf_coordinates, and name. |
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Definition at line 293 of file bgfplugin.C. Referenced by write_bgf_timestep. |
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Definition at line 301 of file bgfplugin.C. |
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Definition at line 40 of file bgfplugin.C. References bgfdata::bondorder, bgfdata::coords_read, bgfdata::file, bgfdata::from, LINESIZE, MOLFILE_CHARGE, MOLFILE_INSERTION, bgfdata::natoms, bgfdata::nbonds, bgfdata::optflags, and bgfdata::to. |
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Definition at line 268 of file bgfplugin.C. References bgfdata::file, and bgfdata::natoms. |
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Definition at line 368 of file bgfplugin.C. References bgfdata::bondorder, bgfdata::file, bgfdata::from, LINESIZE, MOLFILE_ERROR, MOLFILE_SUCCESS, bgfdata::nbonds, and bgfdata::to. |
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Definition at line 176 of file bgfplugin.C. References molfile_atom_t::chain, molfile_atom_t::charge, bgfdata::file, get_bgf_fields, LINESIZE, MOLFILE_ERROR, MOLFILE_SUCCESS, molfile_atom_t::name, bgfdata::natoms, bgfdata::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 220 of file bgfplugin.C. References molfile_timestep_t::coords, bgfdata::coords_read, bgfdata::file, get_bgf_coordinates, LINESIZE, MOLFILE_EOF, MOLFILE_ERROR, MOLFILE_SUCCESS, and bgfdata::natoms. |
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Definition at line 499 of file bgfplugin.C. References bgfdata::bondorder, bgfdata::file, bgfdata::from, MOLFILE_ERROR, MOLFILE_SUCCESS, bgfdata::nbonds, read_bgf_bonds, and bgfdata::to. |
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Definition at line 699 of file bgfplugin.C. References VMDPLUGIN_API, and VMDPLUGIN_SUCCESS. |
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Definition at line 690 of file bgfplugin.C. References VMDPLUGIN_API, and VMDPLUGIN_SUCCESS. |
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Definition at line 694 of file bgfplugin.C. References VMDPLUGIN_API, vmdplugin_register_cb, and VMDPLUGIN_SUCCESS. |
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Definition at line 285 of file bgfplugin.C. References bgfdata::atomlist, MOLFILE_SUCCESS, and bgfdata::natoms. |
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Definition at line 528 of file bgfplugin.C. References bgfdata::atomlist, bgfdata::bondorder, molfile_atom_t::chain, molfile_atom_t::charge, molfile_timestep_t::coords, bgfdata::file, bgfdata::from, getatomfield, MOLFILE_SUCCESS, molfile_atom_t::name, bgfdata::natoms, bgfdata::nbonds, molfile_atom_t::resid, molfile_atom_t::resname, bgfdata::to, and molfile_atom_t::type. |
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Definition at line 622 of file bgfplugin.C. References bgfdata::bondorder, bgfdata::from, MOLFILE_SUCCESS, bgfdata::nbonds, and bgfdata::to. |
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Initial value: { vmdplugin_ABIVERSION, MOLFILE_PLUGIN_TYPE, "bgf", "MSI Biograf Format", "Peter Freddolino ", 0, 9, VMDPLUGIN_THREADSAFE, "bgf", open_bgf_read, read_bgf_structure, read_bonds, read_bgf_timestep, close_bgf_read, open_bgf_write, write_bgf_structure, write_bgf_timestep, close_bgf_write, 0, 0, 0, 0, write_bonds } Definition at line 664 of file bgfplugin.C. |