#include "largefiles.h"
#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 | xsf_box |
struct | xsf_t |
Defines | |
#define | M_PI_2 1.57079632679489661922 |
Enumerations | |
enum | xsf_keyword_t { xsf_UNKNOWN = 0, xsf_COMMENT, xsf_BEGINFO, xsf_ENDINFO, xsf_BEG_2D_BLOCK, xsf_END_2D_BLOCK, xsf_BEG_2D_DATA, xsf_END_2D_DATA, xsf_BEG_3D_BLOCK, xsf_END_3D_BLOCK, xsf_BEG_3D_DATA, xsf_END_3D_DATA, xsf_BEG_3D_BAND, xsf_END_3D_BAND, xsf_ATOMS, xsf_ANIMSTEPS, xsf_BAND, xsf_MOLECULE, xsf_POLYMER, xsf_SLAB, xsf_CRYSTAL, xsf_PRIMVEC, xsf_CONVVEC, xsf_PRIMCOORD, xsf_CONVCOORD, xsf_NR_KEYWORDS } |
Functions | |
xsf_keyword_t | lookup_keyword (const char *word) |
int | xsf_readbox (xsf_box *box, float *x, float *y, float *z) |
void | xsf_buildrotmat (xsf_t *xsf, float *a, float *b) |
void | xsf_buildinvmat (xsf_t *xsf, float *a, float *b, float *c) |
void | eatline (FILE *fd) |
bool | xsf_read_cell (FILE *fd, float *a, float *b, float *c) |
void | close_xsf_read (void *v) |
void * | open_xsf_read (const char *filepath, const char *filetype, int *natoms) |
int | read_xsf_structure (void *v, int *optflags, molfile_atom_t *atoms) |
int | read_xsf_timestep (void *v, int natoms, molfile_timestep_t *ts) |
int | read_xsf_metadata (void *v, int *nvolsets, molfile_volumetric_t **metadata) |
int | read_xsf_data (void *v, int set, float *datablock, float *colorblock) |
VMDPLUGIN_API int | VMDPLUGIN_init (void) |
VMDPLUGIN_API int | VMDPLUGIN_fini (void) |
VMDPLUGIN_API int | VMDPLUGIN_register (void *v, vmdplugin_register_cb cb) |
Variables | |
const char * | xsf_symtab [] |
struct { | |
const char * name | |
xsf_keyword_t kw | |
} | xsf_aliases [] |
molfile_plugin_t | plugin |
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Definition at line 28 of file xsfplugin.C. Referenced by xsf_readbox. |
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Definition at line 46 of file xsfplugin.C. Referenced by lookup_keyword, and open_xsf_read. |
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Definition at line 883 of file xsfplugin.C. References xsf_t::fd, xsf_t::file_name, and xsf_t::vol. |
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Definition at line 226 of file xsfplugin.C. Referenced by atomic_basis, check_contrl, get_basis, get_cart_hessian, get_gbasis, get_guess, get_initial_info, get_int_coords, get_normal_modes, get_proc_mem, get_runtitle, get_trajectory, get_wavefunction, open_cube_read, open_edm_read, open_molden_read, open_xsf_read, read_edm_data, read_molden_structure, read_next_timestep, read_xsf_data, read_xsf_structure, and read_xsf_timestep. |
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Definition at line 75 of file xsfplugin.C. References name, xsf_aliases, xsf_keyword_t, xsf_NR_KEYWORDS, xsf_symtab, and xsf_UNKNOWN. Referenced by open_xsf_read, read_xsf_structure, and read_xsf_timestep. |
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Definition at line 837 of file xsfplugin.C. References molfile_volumetric_t::dataname, eatline, xsf_t::fd, MOLFILE_ERROR, MOLFILE_SUCCESS, xsf_t::vol, molfile_volumetric_t::xsize, molfile_volumetric_t::ysize, and molfile_volumetric_t::zsize. |
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Definition at line 828 of file xsfplugin.C. References MOLFILE_SUCCESS, xsf_t::nvolsets, and xsf_t::vol. |
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Definition at line 922 of file xsfplugin.C. References VMDPLUGIN_API, and VMDPLUGIN_SUCCESS. |
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Definition at line 921 of file xsfplugin.C. References VMDPLUGIN_API, and VMDPLUGIN_SUCCESS. |
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Definition at line 923 of file xsfplugin.C. References VMDPLUGIN_API, vmdplugin_register_cb, and VMDPLUGIN_SUCCESS. |
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Definition at line 205 of file xsfplugin.C. References xsf_t::invmat. Referenced by read_xsf_structure, and read_xsf_timestep. |
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Definition at line 175 of file xsfplugin.C. References xsf_t::rotmat. Referenced by open_xsf_read, read_xsf_structure, and read_xsf_timestep. |
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Definition at line 231 of file xsfplugin.C. Referenced by open_xsf_read, read_xsf_structure, and read_xsf_timestep. |
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Definition at line 131 of file xsfplugin.C. References xsf_box::A, xsf_box::alpha, xsf_box::B, xsf_box::beta, xsf_box::C, xsf_box::cell, xsf_box::gamma, and M_PI_2. Referenced by read_xsf_structure, and read_xsf_timestep. |
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Definition at line 64 of file xsfplugin.C. Referenced by open_xsf_read. |
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Definition at line 63 of file xsfplugin.C. Referenced by atom_name_remove_underscores, atom_name_replace, babel16type_from_name, get_atom_radius, get_bgf_fields, ReadPARM::get_parm_atom, get_pdb_fields, get_pqr_fields, get_psf_atom, lookup_keyword, open_parm7_file, ReadPARM::open_parm_file, openbabel11type_from_name, read_car_structure_line, and read_mmtk_cdf_structure. |
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Initial value: { vmdplugin_ABIVERSION, MOLFILE_PLUGIN_TYPE, "xsf", "XSF", "Axel Kohlmeyer, John E. Stone", 0, 5, VMDPLUGIN_THREADSAFE, "xsf", open_xsf_read, read_xsf_structure, 0, read_xsf_timestep, close_xsf_read, 0, 0, 0, 0, read_xsf_metadata, read_xsf_data, 0 } Definition at line 897 of file xsfplugin.C. |
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Referenced by lookup_keyword. |
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Initial value: { "(unknown keyword)", "#", "BEGIN_INFO", "END_INFO", "BEGIN_BLOCK_DATAGRID_2D", "END_BLOCK_DATAGRID_2D", "BEGIN_DATAGRID_2D", "END_DATAGRID_2D", "BEGIN_BLOCK_DATAGRID_3D", "END_BLOCK_DATAGRID_3D", "BEGIN_DATAGRID_3D", "END_DATAGRID_3D", "BEGIN_BLOCK_BANDGRID_3D", "END_BLOCK_BANDGRID_3D", "ATOMS", "ANIMSTEPS", "BAND", "MOLECULE", "POLYMER", "SLAB", "CRYSTAL", "PRIMVEC", "CONVVEC", "PRIMCOORD", "CONVCOORD" } Definition at line 33 of file xsfplugin.C. Referenced by lookup_keyword. |