#include "molfile_plugin.h"
#include <stdio.h>
#include <string.h>
#include <stdlib.h>
Go to the source code of this file.
Compounds | |
struct | psfdata |
Defines | |
#define | PSF_RECORD_LENGTH 160 |
Functions | |
int | get_psf_atom (FILE *f, char *name, char *atype, char *resname, char *segname, int *resid, float *q, float *m, int charmmext) |
int | start_psf_bonds (FILE *f) |
int | get_psf_bonds (FILE *f, int nbond, int fromAtom[], int toAtom[], int charmmext) |
void * | open_psf_read (const char *path, const char *filetype, int *natoms) |
int | read_psf (void *v, int *optflags, molfile_atom_t *atoms) |
int | read_bonds (void *v, int *nbonds, int **fromptr, int **toptr, float **bondorder) |
void | close_psf_read (void *mydata) |
void * | open_psf_write (const char *path, const char *filetype, int natoms) |
int | write_psf_structure (void *v, int optflags, const molfile_atom_t *atoms) |
int | write_bonds (void *v, int nbonds, int *fromptr, int *toptr, float *bondorderptr) |
void | close_psf_write (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 | plugin |
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Definition at line 24 of file psfplugin.c. Referenced by get_psf_atom, get_psf_bonds, open_psf_read, and start_psf_bonds. |
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Definition at line 306 of file psfplugin.c. References psfdata::fp, psfdata::from, and psfdata::to. |
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Definition at line 454 of file psfplugin.c. References psfdata::fp, psfdata::from, and psfdata::to. |
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Definition at line 42 of file psfplugin.c. References name, and PSF_RECORD_LENGTH. Referenced by read_psf. |
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Definition at line 144 of file psfplugin.c. References PSF_RECORD_LENGTH. Referenced by read_bonds. |
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Definition at line 185 of file psfplugin.c. References psfdata::charmmcheq, psfdata::charmmcmap, psfdata::charmmext, psfdata::charmmfmt, psfdata::fp, MOLFILE_NUMATOMS_NONE, psfdata::numatoms, and PSF_RECORD_LENGTH. |
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Definition at line 320 of file psfplugin.c. References psfdata::charmmfmt, psfdata::fp, psfdata::from, psfdata::nbonds, psfdata::numatoms, and psfdata::to. |
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Definition at line 280 of file psfplugin.c. References psfdata::charmmext, psfdata::fp, psfdata::from, get_psf_bonds, MOLFILE_ERROR, MOLFILE_SUCCESS, start_psf_bonds, and psfdata::to. |
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Definition at line 256 of file psfplugin.c. References molfile_atom_t::chain, molfile_atom_t::charge, psfdata::charmmext, psfdata::fp, get_psf_atom, molfile_atom_t::mass, MOLFILE_CHARGE, MOLFILE_ERROR, MOLFILE_MASS, MOLFILE_SUCCESS, molfile_atom_t::name, psfdata::numatoms, molfile_atom_t::resid, molfile_atom_t::resname, molfile_atom_t::segid, and molfile_atom_t::type. |
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Definition at line 123 of file psfplugin.c. References PSF_RECORD_LENGTH. Referenced by read_bonds. |
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Definition at line 506 of file psfplugin.c. References VMDPLUGIN_API, and VMDPLUGIN_SUCCESS. |
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Definition at line 497 of file psfplugin.c. References VMDPLUGIN_API, and VMDPLUGIN_SUCCESS. |
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Definition at line 501 of file psfplugin.c. References VMDPLUGIN_API, vmdplugin_register_cb, and VMDPLUGIN_SUCCESS. |
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Definition at line 440 of file psfplugin.c. References psfdata::from, MOLFILE_SUCCESS, psfdata::nbonds, and psfdata::to. |
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Definition at line 341 of file psfplugin.c. References molfile_atom_t::charge, psfdata::charmmfmt, psfdata::fp, psfdata::from, molfile_atom_t::mass, MOLFILE_SUCCESS, molfile_atom_t::name, psfdata::nbonds, psfdata::numatoms, molfile_atom_t::resid, molfile_atom_t::resname, molfile_atom_t::segid, psfdata::to, and molfile_atom_t::type. |
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Initial value: { vmdplugin_ABIVERSION, MOLFILE_PLUGIN_TYPE, "psf", "CHARMM,NAMD,XPLOR PSF", "Justin Gullingsrud, John Stone", 0, 7, VMDPLUGIN_THREADSAFE, "psf", open_psf_read, read_psf, read_bonds, 0, close_psf_read, open_psf_write, write_psf_structure, 0, close_psf_write, 0, 0, 0, 0, write_bonds } Definition at line 471 of file psfplugin.c. |