General functions to import atomic coordinates.
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#include "global.h"
#include "glview.h"
#include "callbacks.h"
#include "interface.h"
#include "project.h"
#include "bind.h"
#include <omp.h>
#include "cbuild_edit.h"
Go to the source code of this file.
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int | open_xyz_file (int linec) |
| open XYZ file
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int | open_c3d_file (int linec) |
| open C3D file
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int | open_pdb_file (int linec) |
| open PDB file
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int | open_trj_file (int linec) |
| open CPMD file
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int | open_vas_file (int linec) |
| open VASP file
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int | open_cif_file (int linec) |
| open CIF file
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int | open_hist_file (int linec) |
| open DL-POLY history file
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void | allocatoms (project *this_proj) |
| allocate project data
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chemical_data * | alloc_chem_data (int spec) |
| allocate chemistry data
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int | build_crystal (gboolean visible, project *this_proj, gboolean to_wrap, gboolean show_clones, cell_info *cell, GtkWidget *widg) |
| build crystal
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void | add_reader_info (gchar *info, int mid) |
| append information message to the reader information
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void | reader_info (gchar *type, gchar *sinf, int val) |
| display reader information
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void | format_error (int stp, int ato, gchar *mot, int line) |
| Message to display an error message.
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int | set_v_dummy (gchar *this_word) |
| check if dummy is used for unknown species, if not then ask what to do
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void | check_for_species (double v, int ato) |
| Fill the species for each atom and the associated data.
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int | open_coord_file (gchar *filename, int fti) |
| open atomic coordinates file
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◆ add_reader_info()
void add_reader_info |
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gchar * | info, |
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int | mid ) |
append information message to the reader information
- Parameters
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info | the reader information message |
mid | message type (0 = error, 1 = warning) |
Definition at line 84 of file read_coord.c.
◆ alloc_chem_data()
allocate chemistry data
- Parameters
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spec | the number of chemical species |
Definition at line 186 of file open_p.c.
◆ allocatoms()
void allocatoms |
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project * | this_proj | ) |
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extern |
allocate project data
- Parameters
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this_proj | the target project |
Definition at line 160 of file open_p.c.
◆ build_crystal()
int build_crystal |
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gboolean | visible, |
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project * | this_proj, |
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gboolean | to_wrap, |
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gboolean | show_clones, |
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cell_info * | cell, |
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GtkWidget * | widg ) |
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extern |
build crystal
- Parameters
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visible | is the crystal builder window visible ? |
this_proj | the target project |
to_wrap | wrap or not atomic coordinates in the unit cell |
show_clones | show / hide clone(s) |
cell | the cell info that contains the crystal description |
widg | the GtkWidget sending the signal |
Definition at line 907 of file cbuild_action.c.
◆ check_for_species()
void check_for_species |
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double | v, |
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int | ato ) |
Fill the species for each atom and the associated data.
- Parameters
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Definition at line 194 of file read_coord.c.
◆ format_error()
void format_error |
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int | stp, |
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int | ato, |
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gchar * | mot, |
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int | line ) |
Message to display an error message.
- Parameters
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stp | the MD step id |
ato | Atom id |
mot | Message |
line | Line with the error |
Definition at line 114 of file read_coord.c.
◆ open_c3d_file()
int open_c3d_file |
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int | linec | ) |
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extern |
open C3D file
- Parameters
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linec | Number of lines in the file |
Definition at line 320 of file read_c3d.c.
◆ open_cif_file()
int open_cif_file |
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int | linec | ) |
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extern |
open CIF file
- Parameters
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linec | Total number of lines |
Definition at line 1725 of file read_cif.c.
◆ open_coord_file()
int open_coord_file |
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gchar * | filename, |
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int | fti ) |
open atomic coordinates file
- Parameters
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filename | the file name |
fti | the type of coordinates |
Definition at line 248 of file read_coord.c.
◆ open_hist_file()
int open_hist_file |
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int | linec | ) |
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extern |
open DL-POLY history file
- Parameters
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linec | Number of lines in the file |
Definition at line 438 of file read_hist.c.
◆ open_pdb_file()
int open_pdb_file |
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int | linec | ) |
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extern |
open PDB file
- Parameters
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linec | Number of lines in the file |
Definition at line 216 of file read_pdb.c.
◆ open_trj_file()
int open_trj_file |
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int | linec | ) |
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extern |
open CPMD file
- Parameters
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linec | Number of lines in the file |
Definition at line 249 of file read_trj.c.
◆ open_vas_file()
int open_vas_file |
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int | linec | ) |
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extern |
open VASP file
- Parameters
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linec | Number of lines in the file |
Definition at line 242 of file read_vas.c.
◆ open_xyz_file()
int open_xyz_file |
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int | linec | ) |
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extern |
open XYZ file
- Parameters
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linec | Number of lines in the file |
Definition at line 301 of file read_xyz.c.
◆ reader_info()
void reader_info |
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gchar * | type, |
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gchar * | sinf, |
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int | val ) |
display reader information
- Parameters
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type | File type |
sinf | Information message |
val | Value to present |
Definition at line 99 of file read_coord.c.
◆ set_v_dummy()
int set_v_dummy |
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gchar * | this_word | ) |
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check if dummy is used for unknown species, if not then ask what to do
- Parameters
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this_word | the chemical species label |
Definition at line 140 of file read_coord.c.
◆ cif_object
◆ cif_search
◆ coord_line
gchar** coord_line = NULL |
◆ coordf
◆ dfi
◆ head
◆ tail
◆ this_line
◆ this_reader
◆ this_word