atomes 1.1.14
atomes: an atomic scale modeling tool box
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Function declarations for the crystal builder. More...
Go to the source code of this file.
Data Structures | |
struct | crystal_data |
Typedefs | |
typedef struct crystal_data | crystal_data |
Functions | |
int | clean_xml_data (xmlDoc *doc, xmlTextReaderPtr reader) |
free XML data | |
xmlNodePtr | findnode (xmlNodePtr startnode, char *nname) |
find XML node | |
gboolean | test_vol (double box[2][3], double vect[3][3]) |
is the cell properly described to use PBC ? | |
G_MODULE_EXPORT void | update_vect (GtkEntry *entry, gpointer data) |
update lattice vector component | |
G_MODULE_EXPORT void | update_box (GtkEntry *entry, gpointer data) |
update lattice parameters | |
double | get_value_from_pos (gchar *pos) |
get position double value from string description | |
double | get_val_from_wyckoff (gchar *pos, gchar *wval) |
get point value from wyckoff position | |
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 | adjust_object_occupancy (crystal_data *cryst, int occupying, int tot_cell) |
adjust the crystallograpĥic sites occupancy | |
G_MODULE_EXPORT gboolean | to_update_box (GtkWidget *widg, GdkEventFocus *event, gpointer data) |
G_MODULE_EXPORT gboolean | to_update_vect (GtkWidget *widg, GdkEventFocus *event, gpointer data) |
gchar * | replace_markup (char *init, char *key, char *rep) |
replace pattern in string | |
gchar * | substitute_string (gchar *init, gchar *o_motif, gchar *n_motif) |
substitute all patterns in string | |
space_group * | read_sg_xml_file (const char *filetoread) |
read space group data from XML file | |
GtkWidget * | create_atoms_tree (atom_search *asearch, project *this_proj, int na) |
create atom search tree view | |
atom_search * | allocate_atom_search (int proj, int action, int searchid, int tsize) |
allocate atom search data structure | |
GtkWidget * | create_action_combo (int id, project *this_proj) |
create action combo box | |
void | prepare_atom_edition (gpointer data, gboolean visible) |
prepare atom edition | |
void | clean_all_trees (atom_search *asearch, project *this_proj) |
clean all tree models in the 'model edition' window | |
void | prepare_opengl_menu_bar (glwin *view) |
update the OpenGL window menu bar | |
void | allocatoms (project *this_proj) |
allocate project data | |
chemical_data * | alloc_chem_data (int spec) |
allocate chemistry data | |
void | set_img_lights (project *this_proj, image *img) |
initialize lightning for an image data structure | |
void | image_init_spec_data (image *img, project *this_proj, int nsp) |
initialize the chemical species related pointers in an image data structure | |
void | glwin_init_spec_data (project *this_proj, int nspec) |
initialize the glwin chemical species related pointers | |
G_MODULE_EXPORT void | set_mode (GtkWidget *widg, gpointer data) |
set mouse mode callback | |
void | shift_it (vec3_t shift, int refresh, int proj) |
shift atomic coordinates | |
G_MODULE_EXPORT void | close_edit (GtkWidget *widg, gpointer data) |
int | insert_this_project_from_lib (int id, gboolean visible, project *this_proj, atom_search *asearch) |
insert object from the library | |
void | to_insert_in_project (int stat, int orig, project *this_proj, atom_search *asearch, gboolean visible) |
to insert object in project | |
Variables | |
gchar * | groups [230] |
gchar * | hmsymbols [230] |
dint | t_box [9] |
double | tmp_box [2][3] |
double | tmp_vect [3][3] |
char * | vect_name [3] |
char * | vect_comp [3] |
char * | box_p [2] |
char * | box_prop [2][3] |
atom_search * | insert_search |
Function declarations for the crystal builder.
Definition in file cbuild_edit.h.
typedef struct crystal_data crystal_data |
Definition at line 37 of file cbuild_edit.h.
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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.
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allocate atom search data structure
proj | the target project id |
action | the edition action |
searchid | the atom search id |
tsize | the atom search object list size |
Definition at line 392 of file atom_edit.c.
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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.
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clean all tree models in the 'model edition' window
asearch | the target atom search |
this_proj | the target project |
Definition at line 1018 of file atom_action.c.
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free XML data
doc | the XML doc pointer to free |
reader | the XML reader to free |
Definition at line 322 of file w_library.c.
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create action combo box
id | the action id |
this_proj | the target project |
Definition at line 216 of file atom_search.c.
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create atom search tree view
asearch | the target atom search |
this_proj | the target project |
nats | the total number of atom(s) |
Definition at line 3584 of file w_search.c.
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find XML node
startnode | Starting node |
nname | Node name to find |
Definition at line 548 of file read_isaacs.c.
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free crystal data pointer
cryst | the data pointer to free |
Definition at line 617 of file cbuild_action.c.
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get point value from wyckoff position
pos | "x", "y" or "z" |
wval | wyckoff position vector |
Definition at line 446 of file cbuild_action.c.
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get position double value from string description
pos | the string description |
Definition at line 121 of file cbuild_action.c.
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insert object from the library
id | object id to insert |
visible | is the 'model edition window' visible |
this_proj | the target project |
asearch | the target atom search |
Definition at line 1156 of file w_library.c.
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prepare atom edition
data | the associated data pointer |
visible | is the window visible (1/0) |
Definition at line 459 of file atom_edit.c.
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update the OpenGL window menu bar
view | the target glwin |
Definition at line 457 of file glwindow.c.
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read space group data from XML file
filetoread | the file to read |
Definition at line 652 of file cbuild_sg.c.
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replace pattern in string
init | the string |
key | the pattern to replace |
rep | the new pattern |
Definition at line 339 of file w_library.c.
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shift atomic coordinates
shift | the shift vector |
refresh | refresh rendering data |
proj | the target project id |
Definition at line 206 of file cell_shift.c.
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substitute all patterns in string
init | the initial string |
o_motif | the pattern to replace |
n_motif | the new pattern |
Definition at line 372 of file w_library.c.
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is the cell properly described to use PBC ?
box | lattice parameters |
vect | lattice vectors |
Definition at line 498 of file edit_menu.c.
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to insert object in project
stat | in enum object_types |
orig | - (fragmol id/species id +1), -1, or, orgin atom id |
this_proj | the target project |
asearch | the target atom search |
visible | is the model edition window visible ? |
Definition at line 1214 of file atom_object.c.
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update lattice parameters
entry | the GtkEntry sending the signal |
data | the associated data pointer |
Definition at line 107 of file edit_menu.c.
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update lattice vector component
entry | the GtkEntry sending the signal |
data | the associated data pointer |
Definition at line 195 of file edit_menu.c.
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Definition at line 72 of file edit_menu.c.
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Definition at line 73 of file edit_menu.c.
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Definition at line 43 of file cbuild_sg.c.
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Definition at line 274 of file cbuild_sg.c.
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Definition at line 94 of file edit_menu.c.
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Definition at line 90 of file edit_menu.c.
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Definition at line 91 of file edit_menu.c.
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Definition at line 82 of file edit_menu.c.
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Definition at line 81 of file edit_menu.c.