#include "molfile_plugin.h"
#include <stdlib.h>
#include <stdio.h>
#include <string.h>
Go to the source code of this file.
Compounds | |
struct | xbgfdata |
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, float *occupancy, float *bfactor, int *elementindex, int *resid, char *type, float *charge, float *x, float *y, float *z, char *insert) |
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) |
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) |
int | read_molecule_metadata (void *v, molfile_metadata_t **metadata) |
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 xbgfplugin.C. Referenced by open_bgf_read, read_bgf_bonds, read_bgf_structure, and read_bgf_timestep. |
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Definition at line 114 of file xbgfplugin.C. Referenced by get_bgf_fields. |
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Definition at line 607 of file xbgfplugin.C. References xbgfdata::bondorder, xbgfdata::file, xbgfdata::from, xbgfdata::meta, molfile_metadata_t::remarks, and xbgfdata::to. |
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Definition at line 594 of file xbgfplugin.C. References xbgfdata::atomlist, xbgfdata::bondorder, xbgfdata::file, xbgfdata::from, and xbgfdata::to. |
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Definition at line 130 of file xbgfplugin.C. Referenced by get_bgf_fields, and read_bgf_timestep. |
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Definition at line 151 of file xbgfplugin.C. References adjust_bgf_field_string, get_bgf_coordinates, and name. Referenced by read_bgf_structure. |
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Definition at line 42 of file xbgfplugin.C. References xbgfdata::coords_read, xbgfdata::file, xbgfdata::from, LINESIZE, xbgfdata::meta, MOLFILE_ATOMICNUMBER, MOLFILE_BFACTOR, MOLFILE_CHARGE, MOLFILE_INSERTION, MOLFILE_OCCUPANCY, xbgfdata::natoms, xbgfdata::nbonds, xbgfdata::optflags, molfile_metadata_t::remarklen, molfile_metadata_t::remarks, and xbgfdata::to. |
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Definition at line 312 of file xbgfplugin.C. References xbgfdata::file, and xbgfdata::natoms. |
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Definition at line 339 of file xbgfplugin.C. References xbgfdata::bondorder, xbgfdata::file, xbgfdata::from, LINESIZE, MOLFILE_ERROR, MOLFILE_SUCCESS, xbgfdata::nbonds, and xbgfdata::to. Referenced by read_bonds. |
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Definition at line 264 of file xbgfplugin.C. References molfile_timestep_t::coords, xbgfdata::coords_read, xbgfdata::file, get_bgf_coordinates, LINESIZE, MOLFILE_EOF, MOLFILE_ERROR, MOLFILE_SUCCESS, and xbgfdata::natoms. |
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Definition at line 467 of file xbgfplugin.C. References xbgfdata::bondorder, xbgfdata::file, xbgfdata::from, MOLFILE_ERROR, MOLFILE_SUCCESS, xbgfdata::nbonds, read_bgf_bonds, and xbgfdata::to. |
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Definition at line 625 of file xbgfplugin.C. References xbgfdata::meta, and MOLFILE_SUCCESS. |
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Definition at line 667 of file xbgfplugin.C. References VMDPLUGIN_API, and VMDPLUGIN_SUCCESS. |
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Definition at line 658 of file xbgfplugin.C. References VMDPLUGIN_API, and VMDPLUGIN_SUCCESS. |
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Definition at line 662 of file xbgfplugin.C. References VMDPLUGIN_API, vmdplugin_register_cb, and VMDPLUGIN_SUCCESS. |
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Definition at line 330 of file xbgfplugin.C. References xbgfdata::atomlist, MOLFILE_SUCCESS, and xbgfdata::natoms. |
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Definition at line 576 of file xbgfplugin.C. References xbgfdata::bondorder, xbgfdata::from, MOLFILE_SUCCESS, xbgfdata::nbonds, and xbgfdata::to. |
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Initial value: { vmdplugin_ABIVERSION, MOLFILE_PLUGIN_TYPE, "xbgf", "Internal Paratool Format", "Peter Freddolino ", 0, 6, VMDPLUGIN_THREADSAFE, "xbgf", 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, read_molecule_metadata, write_bonds } Definition at line 632 of file xbgfplugin.C. |