#include <stdio.h>
#include <stdlib.h>
#include <math.h>
#include <string.h>
#include "molfile_plugin.h"
#include "periodic_table.h"
Go to the source code of this file.
Compounds | |
struct | cube_box |
struct | cube_t |
Defines | |
#define | M_PI_2 1.57079632679489661922 |
Functions | |
int | cube_readbox (cube_box *box, float *x, float *y, float *z) |
void | cube_buildrotmat (cube_t *cube, float *o, float *a, float *b) |
void | eatline (FILE *fd) |
void | close_cube_read (void *v) |
void * | open_cube_read (const char *filepath, const char *filetype, int *natoms) |
int | read_cube_structure (void *v, int *optflags, molfile_atom_t *atoms) |
int | read_cube_timestep (void *v, int natoms, molfile_timestep_t *ts) |
int | read_cube_metadata (void *v, int *nsets, molfile_volumetric_t **metadata) |
int | read_cube_data (void *v, int set, float *datablock, float *colorblock) |
int | VMDPLUGIN_init (void) |
int | VMDPLUGIN_fini (void) |
int | VMDPLUGIN_register (void *v, vmdplugin_register_cb cb) |
Variables | |
const float | bohr = 0.529177249 |
molfile_plugin_t | plugin |
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Definition at line 33 of file cubeplugin.C. Referenced by cube_readbox. |
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Definition at line 559 of file cubeplugin.C. References cube_t::datacache, cube_t::fd, cube_t::file_name, and cube_t::vol. Referenced by open_cube_read. |
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Definition at line 98 of file cubeplugin.C. References cube_t::origin, and cube_t::rotmat. Referenced by open_cube_read. |
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Definition at line 62 of file cubeplugin.C. References cube_box::A, cube_box::alpha, cube_box::B, cube_box::beta, cube_box::C, cube_box::gamma, and M_PI_2. Referenced by open_cube_read. |
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Definition at line 130 of file cubeplugin.C. |
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Definition at line 486 of file cubeplugin.C. References cube_t::datacache, cube_t::datapos, cube_t::fd, MOLFILE_ERROR, MOLFILE_SUCCESS, cube_t::nsets, cube_t::vol, molfile_volumetric_t::xsize, molfile_volumetric_t::ysize, and molfile_volumetric_t::zsize. |
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Definition at line 477 of file cubeplugin.C. References MOLFILE_SUCCESS, cube_t::nsets, and cube_t::vol. |
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Definition at line 603 of file cubeplugin.C. References VMDPLUGIN_SUCCESS. |
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Definition at line 602 of file cubeplugin.C. References VMDPLUGIN_SUCCESS. |
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Definition at line 604 of file cubeplugin.C. References vmdplugin_register_cb, and VMDPLUGIN_SUCCESS. |
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Definition at line 38 of file cubeplugin.C. Referenced by open_cube_read, and read_cube_timestep. |
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Initial value: { vmdplugin_ABIVERSION, MOLFILE_PLUGIN_TYPE, "cube", "Gaussian Cube", "Axel Kohlmeyer, John E. Stone", 0, 8, VMDPLUGIN_THREADSAFE, "cube", open_cube_read, read_cube_structure, 0, read_cube_timestep, close_cube_read, 0, 0, 0, 0, read_cube_metadata, read_cube_data, 0 } Definition at line 578 of file cubeplugin.C. |