atomes 1.1.14
atomes: an atomic scale modeling tool box
|
Functions to build a crystal using space group, crystallographic position(s) and object(s) to insert. More...
#include "global.h"
#include "callbacks.h"
#include "interface.h"
#include "glview.h"
#include "bind.h"
#include "project.h"
#include "workspace.h"
#include "atom_edit.h"
#include "cbuild_edit.h"
#include "readers.h"
#include <ctype.h>
Go to the source code of this file.
Functions | |
int | get_crystal_id (int spg) |
get the bravais lattice id from space group id | |
double | get_val_from_setting (gchar *pos, gchar *sval) |
get value from space group setting | |
double | get_value_from_pos (gchar *pos) |
get position double value from string description | |
void | get_origin (space_group *spg) |
get space group origin matrices | |
void | compute_lattice_properties (cell_info *cell) |
compute lattice parameters following cell description | |
int | test_lattice (builder_edition *cbuilder, cell_info *cif_cell) |
test lattice parameters | |
double | get_val_from_wyckoff (gchar *pos, gchar *wval) |
get point value from wyckoff position | |
void | clean_this_proj (project *this_proj, gboolean newp) |
clean project and/or associated cell parameters | |
gboolean | same_coords (float a, float b) |
test if values are similar, allowing a 0.0001 difference | |
gboolean | are_equal_vectors (vec3_t u, vec3_t v) |
comparing atomic coordinates vectors | |
int | pos_not_saved (vec3_t *all_pos, int num_pos, vec3_t pos) |
was this position already saved ? | |
space_group * | duplicate_space_group (space_group *spg) |
duplicate space ground information | |
crystal_data * | allocate_crystal_data (int objects, int species) |
allocate crystal data pointer | |
crystal_data * | free_crystal_data (crystal_data *cryst) |
free crystal data pointer | |
gboolean | pos_not_taken (int pos, int dim, int *tab) |
is this position already taken ? | |
gboolean | adjust_object_occupancy (crystal_data *cryst, int occupying, int tot_cell) |
adjust the crystallograpĥic sites occupancy | |
int | build_crystal (gboolean visible, project *this_proj, gboolean to_wrap, gboolean show_clones, cell_info *cell, GtkWidget *widg) |
build crystal | |
Variables | |
atomic_object * | cif_object |
gchar * | tmp_pos = NULL |
Functions to build a crystal using space group, crystallographic position(s) and object(s) to insert.
Definition in file cbuild_action.c.
gboolean adjust_object_occupancy | ( | crystal_data * | cryst, |
int | occupying, | ||
int | tot_cell ) |
adjust the crystallograpĥic sites occupancy
cryst | the crystal |
occupying | how to adjust occupancy: 0 = Random for the initial cell only, 1 = Random cell by cell, 2 = Completely random 3 = Successively 4 = Alternatively |
tot_cell | the total number of cell to build |
Definition at line 665 of file cbuild_action.c.
crystal_data * allocate_crystal_data | ( | int | objects, |
int | species ) |
allocate crystal data pointer
objects | the number of object(s) |
species | the number of chemical species |
Definition at line 590 of file cbuild_action.c.
comparing atomic coordinates vectors
u | 1st vector |
v | 2nd vector |
Definition at line 530 of file cbuild_action.c.
int build_crystal | ( | gboolean | visible, |
project * | this_proj, | ||
gboolean | to_wrap, | ||
gboolean | show_clones, | ||
cell_info * | cell, | ||
GtkWidget * | widg ) |
build crystal
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.
void clean_this_proj | ( | project * | this_proj, |
gboolean | newp ) |
clean project and/or associated cell parameters
this_proj | the target project |
newp | is this a new project ? |
Definition at line 485 of file cbuild_action.c.
void compute_lattice_properties | ( | cell_info * | cell | ) |
compute lattice parameters following cell description
cell | the target cell description |
Definition at line 193 of file cbuild_action.c.
space_group * duplicate_space_group | ( | space_group * | spg | ) |
duplicate space ground information
spg | the space group to duplicate |
Definition at line 565 of file cbuild_action.c.
crystal_data * free_crystal_data | ( | crystal_data * | cryst | ) |
free crystal data pointer
cryst | the data pointer to free |
Definition at line 617 of file cbuild_action.c.
|
extern |
get the bravais lattice id from space group id
spg | the target space group id |
Definition at line 127 of file cbuild_edit.c.
void get_origin | ( | space_group * | spg | ) |
get space group origin matrices
spg | the target space group |
Definition at line 146 of file cbuild_action.c.
double get_val_from_setting | ( | gchar * | pos, |
gchar * | sval ) |
get value from space group setting
pos | the position "a", "b" or "c" |
sval | the space group setting |
Definition at line 82 of file cbuild_action.c.
double get_val_from_wyckoff | ( | gchar * | pos, |
gchar * | wval ) |
get point value from wyckoff position
pos | "x", "y" or "z" |
wval | wyckoff position vector |
Definition at line 446 of file cbuild_action.c.
double get_value_from_pos | ( | gchar * | pos | ) |
get position double value from string description
pos | the string description |
Definition at line 121 of file cbuild_action.c.
was this position already saved ?
all_pos | the list of saved atomic coordinates |
num_pos | the number of saved atomic coordinates |
pos | the vector to test |
Definition at line 548 of file cbuild_action.c.
gboolean pos_not_taken | ( | int | pos, |
int | dim, | ||
int * | tab ) |
is this position already taken ?
pos | position id |
dim | number of position(s) |
tab | the list of position(s) |
Definition at line 644 of file cbuild_action.c.
gboolean same_coords | ( | float | a, |
float | b ) |
test if values are similar, allowing a 0.0001 difference
a | 1st value |
b | 2nd value |
Definition at line 515 of file cbuild_action.c.
int test_lattice | ( | builder_edition * | cbuilder, |
cell_info * | cif_cell ) |
test lattice parameters
cbuilder | the builder edition with the lattice parameters |
cif_cell | the cell information when testing CIF file |
Definition at line 312 of file cbuild_action.c.
|
extern |
Definition at line 280 of file read_cif.c.
gchar* tmp_pos = NULL |
Definition at line 72 of file cbuild_action.c.