Functions to create the crystal builder window. More...

#include "global.h"
#include "interface.h"
#include "glview.h"
#include "cbuild_edit.h"
#include "bind.h"
#include "project.h"
#include "workspace.h"
#include "readers.h"

Include dependency graph for cbuild_edit.c:

Go to the source code of this file.

Functions
G_MODULE_EXPORT void	show_sg_info (GtkButton *but, gpointer data)

void	get_origin (space_group *spg)
	get space group origin matrices

int	test_lattice (builder_edition cbuilder, cell_info cif_cell)
	test lattice parameters

int	build_crystal (gboolean visible, project this_proj, int c_step, gboolean to_wrap, gboolean show_clones, cell_info cell, GtkWidget *widg)
	build crystal

int	get_crystal_id (int spg)
	get the bravais lattice id from space group id

int	get_bravais_img_id (int spg)
	get bravais image from space group id

gchar *	frac_string (gchar *init)
	get pango string for fraction string

gchar *	get_num_string (gchar *str)
	get description string for entry string

gchar *	get_so_string (space_group *spg, int id)
	get space group setting descrption string

GtkTreeModel *	so_combo_tree (space_group *spg)
	create the space group setting combo box tree model

GtkTreeModel *	sg_combo_tree (int csid, int bvid)
	create the space group combo box tree model

GtkTreeModel *	la_combo_tree ()
	create the lattice system combo box tree model

int	get_sg_num (GtkComboBox *box)
	get space group number from active iter in tree model of combo box

void	adjust_lattice_parameters (builder_edition *cbuilder)
	adjust lattice parameters depending on space group

G_MODULE_EXPORT void	update_cb_vect (GtkEntry *entry, gpointer data)
	update lattice vector callback

G_MODULE_EXPORT void	update_cb_box (GtkEntry *entry, gpointer data)
	update lattice box parameter callback

GtkWidget *	prepare_lattice_grid (int type, builder_edition cbuilder, glwin glview)
	prepare the lattice parameters grid widget

G_MODULE_EXPORT void	set_lattice (GtkComboBox *box, gpointer data)
	change the lattice system

G_MODULE_EXPORT void	set_so (GtkComboBox *box, gpointer data)
	set space group setting

GtkWidget *	sg_info (int sg, gpointer data)
	create the space group information button

int	read_space_group (builder_edition *cbuilder, int spg)
	read space group N°spg data from file

int	get_group_id_from_name (gchar *sg_name)
	get space group id from name

void	adjust_so_combo (builder_edition *cbuilder)
	adjust the space group setting combo box to use pango markup

void	adjust_bv_img (builder_edition *cbuilder)
	adjust the bravais lattice image

void	adjust_lattice_constraints (builder_edition *cbuilder)
	adjust lattice constraints

G_MODULE_EXPORT void	set_sg (GtkComboBox *box, gpointer data)
	change space group

void	adjust_sg_combo (builder_edition *cbuilder, int cs, int bl)
	adjust the space group combo box to use pango markup

G_MODULE_EXPORT void	set_bl (GtkComboBox *box, gpointer data)
	change bravais lattice

GtkWidget *	create_bl_combo (int cs, gpointer data)
	create the bravais lattice combo box

G_MODULE_EXPORT void	set_cs (GtkComboBox *box, gpointer data)
	change the crystal system

G_MODULE_EXPORT void	set_wr (GtkToggleButton *but, gpointer data)
	wrap or not atomic coordinates after crystal building toggle callback GTK3

G_MODULE_EXPORT void	set_shc (GtkToggleButton *but, gpointer data)
	show / hide clones after crystal building toggle callback GTK3

G_MODULE_EXPORT void	add_cryst_cell (GtkSpinButton *res, gpointer data)
	add cell callback spin

G_MODULE_EXPORT void	apply_build (GtkButton *but, gpointer data)
	build crystall callback

G_MODULE_EXPORT void	close_build (GtkButton *but, gpointer data)
	close crystal builder and free associated data pointers

G_MODULE_EXPORT gboolean	delete_build (GtkWidget widg, GdkEvent event, gpointer data)
	crystal builder delete event callback GTK3

G_MODULE_EXPORT void	toggle_occ (GtkToggleButton *but, gpointer data)
	occupancy toggle callback GTK3

G_MODULE_EXPORT void	toggle_overlap (GtkToggleButton *Button, gpointer data)
	adjust overlapping toggle callback GTK3

G_MODULE_EXPORT void	on_rounding_changed (GtkComboBox *box, gpointer data)
	changed rounding method for occupancy

G_MODULE_EXPORT void	adjust_occupancy (GtkButton *but, gpointer data)
	adjust occupancy create dialog callback

GtkWidget *	builder_win (project *this_proj, gpointer data)
	create crystal builder window

void	prepare_crystal_builder (gpointer data)
	create the crystal builder

G_MODULE_EXPORT void	crystal_window (GtkWidget *widg, gpointer data)
	create the crystal build window callback GTK3

Variables
gchar *	crystal_sytems [7] = {"Triclinic", "Monoclinic", "Othorhombic", "Tetragonal", "Trigonal", "Hexagonal", "Cubic"}

gchar *	bravais_keys [7][4]

gchar *	latt_info [7]

int	nsg_bv [7] ={2, 13, 59, 68, 25, 27, 36}

int	min_bv [7] ={0, 2, 15, 74, 142, 167, 194}

dint	occp [5]

Detailed Description

Functions to create the crystal builder window.

Author: Sébastien Le Roux sebas.nosp@m.tien.nosp@m..lero.nosp@m.ux@i.nosp@m.pcms..nosp@m.unis.nosp@m.tra.f.nosp@m.r

Definition in file cbuild_edit.c.

Function Documentation

◆ add_cryst_cell()

G_MODULE_EXPORT void add_cryst_cell	(	GtkSpinButton *	res,
		gpointer	data )

add cell callback spin

Parameters

res	the GtkSpinButton sending the signal
data	the associated data pointer

Definition at line 1042 of file cbuild_edit.c.

◆ adjust_bv_img()

void adjust_bv_img ( builder_edition * cbuilder )

adjust the bravais lattice image

Parameters

cbuilder the target builder edition

Definition at line 840 of file cbuild_edit.c.

◆ adjust_lattice_constraints()

void adjust_lattice_constraints ( builder_edition * cbuilder )

adjust lattice constraints

Parameters

cbuilder the target builder edition

Definition at line 859 of file cbuild_edit.c.

◆ adjust_lattice_parameters()

void adjust_lattice_parameters ( builder_edition * cbuilder )

adjust lattice parameters depending on space group

Parameters

cbuilder the target build edition

Definition at line 465 of file cbuild_edit.c.

◆ adjust_occupancy()

G_MODULE_EXPORT void adjust_occupancy	(	GtkButton *	but,
		gpointer	data )

adjust occupancy create dialog callback

Parameters

but	the GtkButton sending the signal
data	the associated data pointer

Definition at line 1192 of file cbuild_edit.c.

◆ adjust_sg_combo()

void adjust_sg_combo	(	builder_edition *	cbuilder,
		int	cs,
		int	bl )

adjust the space group combo box to use pango markup

Parameters

cbuilder	the target builder edition
cs	the crystal system
bl	the bravais lattice

Definition at line 911 of file cbuild_edit.c.

◆ adjust_so_combo()

void adjust_so_combo ( builder_edition * cbuilder )

adjust the space group setting combo box to use pango markup

Parameters

cbuilder the target builder edition

Definition at line 822 of file cbuild_edit.c.

◆ apply_build()

G_MODULE_EXPORT void apply_build	(	GtkButton *	but,
		gpointer	data )

build crystall callback

Parameters

but	the GtkButton sending the signal
data	the associated data pointer

Definition at line 1057 of file cbuild_edit.c.

◆ build_crystal()

int build_crystal	(	gboolean	visible,
		project *	this_proj,
		int	c_step,
		gboolean	to_wrap,
		gboolean	show_clones,
		cell_info *	cell,
		GtkWidget *	widg )

extern

build crystal

Parameters

visible	is the crystal builder window visible ?
this_proj	the target project
c_step	the MD step if multiple CIF configurations
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 972 of file cbuild_action.c.

◆ builder_win()

GtkWidget * builder_win	(	project *	this_proj,
		gpointer	data )

create crystal builder window

Parameters

this_proj	the target project
data	the associated data pointer

Definition at line 1288 of file cbuild_edit.c.

◆ close_build()

G_MODULE_EXPORT void close_build	(	GtkButton *	but,
		gpointer	data )

close crystal builder and free associated data pointers

Parameters

but	the GtkButton sending the signal
data	the associated data pointer

Definition at line 1079 of file cbuild_edit.c.

◆ create_bl_combo()

GtkWidget * create_bl_combo	(	int	cs,
		gpointer	data )

create the bravais lattice combo box

Parameters

cs	the associated crystal system
data	the associated data pointer

Definition at line 946 of file cbuild_edit.c.

◆ crystal_window()

G_MODULE_EXPORT void crystal_window	(	GtkWidget *	widg,
		gpointer	data )

create the crystal build window callback GTK3

Parameters

widg	the GtkWidget sending the signal
data	the associated data pointer

Definition at line 1483 of file cbuild_edit.c.

◆ delete_build()

G_MODULE_EXPORT gboolean delete_build	(	GtkWidget *	widg,
		GdkEvent *	event,
		gpointer	data )

crystal builder delete event callback GTK3

Parameters

widg	the GtkWidget sending the signal
event	the GdkEvent triggering the signal
data	the associated data pointer

Definition at line 1109 of file cbuild_edit.c.

◆ frac_string()

gchar * frac_string ( gchar * init )

get pango string for fraction string

Parameters

init	the target fraction string

Definition at line 260 of file cbuild_edit.c.

◆ get_bravais_img_id()

int get_bravais_img_id ( int spg )

get bravais image from space group id

Parameters

spg	the target space group id

Definition at line 174 of file cbuild_edit.c.

◆ get_crystal_id()

int get_crystal_id ( int spg )

get the bravais lattice id from space group id

Parameters

spg	the target space group id

Definition at line 128 of file cbuild_edit.c.

◆ get_group_id_from_name()

int get_group_id_from_name ( gchar * sg_name )

get space group id from name

Parameters

sg_name the space group string

Definition at line 805 of file cbuild_edit.c.

◆ get_num_string()

gchar * get_num_string ( gchar * str )

get description string for entry string

Parameters

str	the target string

Definition at line 283 of file cbuild_edit.c.

◆ get_origin()

void get_origin ( space_group * spg )

extern

get space group origin matrices

Parameters

spg	the target space group

Definition at line 161 of file cbuild_action.c.

◆ get_sg_num()

int get_sg_num ( GtkComboBox * box )

get space group number from active iter in tree model of combo box

Parameters

box	the target GtkComboBox

Definition at line 435 of file cbuild_edit.c.

◆ get_so_string()

gchar * get_so_string	(	space_group *	spg,
		int	id )

get space group setting descrption string

Parameters

spg	the target space group
id	the space grop setting

Definition at line 306 of file cbuild_edit.c.

◆ la_combo_tree()

GtkTreeModel * la_combo_tree ( )

create the lattice system combo box tree model

Definition at line 413 of file cbuild_edit.c.

◆ on_rounding_changed()

G_MODULE_EXPORT void on_rounding_changed	(	GtkComboBox *	box,
		gpointer	data )

changed rounding method for occupancy

Parameters

box	the GtkComboBox sending the signal
data	the associated data pointer

Definition at line 1178 of file cbuild_edit.c.

◆ prepare_crystal_builder()

void prepare_crystal_builder ( gpointer data )

create the crystal builder

Parameters

data	the associated data pointer

Definition at line 1447 of file cbuild_edit.c.

◆ prepare_lattice_grid()

GtkWidget * prepare_lattice_grid	(	int	type,
		builder_edition *	cbuilder,
		glwin *	glview )

prepare the lattice parameters grid widget

Parameters

type	the type of lattice system
cbuilder	the target builder edition
glview	the target glwin

Definition at line 638 of file cbuild_edit.c.

◆ read_space_group()

int read_space_group	(	builder_edition *	cbuilder,
		int	spg )

read space group N°spg data from file

Parameters

cbuilder	the target builder edition
spg	the space group id

Definition at line 772 of file cbuild_edit.c.

◆ set_bl()

G_MODULE_EXPORT void set_bl	(	GtkComboBox *	box,
		gpointer	data )

change bravais lattice

Parameters

box	the GtkComboBox sending the signal
data	the associated data pointer

Definition at line 929 of file cbuild_edit.c.

◆ set_cs()

G_MODULE_EXPORT void set_cs	(	GtkComboBox *	box,
		gpointer	data )

change the crystal system

Parameters

box	the GtkComboBox sending the signal
data	the associated data pointer

Definition at line 971 of file cbuild_edit.c.

◆ set_lattice()

G_MODULE_EXPORT void set_lattice	(	GtkComboBox *	box,
		gpointer	data )

change the lattice system

Parameters

box	the GtkWidget sending the signal
data	the associated data pointer

Definition at line 710 of file cbuild_edit.c.

◆ set_sg()

G_MODULE_EXPORT void set_sg	(	GtkComboBox *	box,
		gpointer	data )

change space group

Parameters

box	the GtkComboBox sending the signal
data	the associated data pointer

Definition at line 876 of file cbuild_edit.c.

◆ set_shc()

G_MODULE_EXPORT void set_shc	(	GtkToggleButton *	but,
		gpointer	data )

show / hide clones after crystal building toggle callback GTK3

Parameters

but	the GtkToggleButton sending the signal
data	the associated data pointer

Definition at line 1027 of file cbuild_edit.c.

◆ set_so()

G_MODULE_EXPORT void set_so	(	GtkComboBox *	box,
		gpointer	data )

set space group setting

Parameters

box	the GtkComboBox sending the signal
data	the associated data pointer

Definition at line 729 of file cbuild_edit.c.

◆ set_wr()

G_MODULE_EXPORT void set_wr	(	GtkToggleButton *	but,
		gpointer	data )

wrap or not atomic coordinates after crystal building toggle callback GTK3

Parameters

but	the GtkToggleButton sending the signal
data	the associated data pointer

Definition at line 1001 of file cbuild_edit.c.

◆ sg_combo_tree()

GtkTreeModel * sg_combo_tree	(	int	csid,
		int	bvid )

create the space group combo box tree model

Parameters

csid	the crystal system
bvid	the bravais lattice

Definition at line 356 of file cbuild_edit.c.

◆ sg_info()

GtkWidget * sg_info	(	int	sg,
		gpointer	data )

create the space group information button

Parameters

sg	space group id
data	the associated data pointer

Definition at line 754 of file cbuild_edit.c.

◆ show_sg_info()

G_MODULE_EXPORT void show_sg_info	(	GtkButton *	but,
		gpointer	data )

extern

◆ so_combo_tree()

GtkTreeModel * so_combo_tree ( space_group * spg )

create the space group setting combo box tree model

Parameters

spg	the target space group

Definition at line 325 of file cbuild_edit.c.

◆ test_lattice()

int test_lattice	(	builder_edition *	cbuilder,
		cell_info *	cif_cell )

extern

test lattice parameters

Parameters

cbuilder	the builder edition with the lattice parameters
cif_cell	the cell information when testing CIF file

Definition at line 328 of file cbuild_action.c.

◆ toggle_occ()

G_MODULE_EXPORT void toggle_occ	(	GtkToggleButton *	but,
		gpointer	data )

occupancy toggle callback GTK3

Parameters

but	the GtkToggleButton sending the signal
data	the associated data pointer

Definition at line 1137 of file cbuild_edit.c.

◆ toggle_overlap()

G_MODULE_EXPORT void toggle_overlap	(	GtkToggleButton *	Button,
		gpointer	data )

adjust overlapping toggle callback GTK3

Parameters

Button	the GtkToggleButton sending the signal
data	the associated data pointer

Definition at line 1163 of file cbuild_edit.c.

◆ update_cb_box()

G_MODULE_EXPORT void update_cb_box	(	GtkEntry *	entry,
		gpointer	data )

update lattice box parameter callback

Parameters

entry	the GtkEntry sending the signal
data	the associated data pointer

Definition at line 617 of file cbuild_edit.c.

◆ update_cb_vect()

G_MODULE_EXPORT void update_cb_vect	(	GtkEntry *	entry,
		gpointer	data )

update lattice vector callback

Parameters

entry	the GtkEntry sending the signal
data	the associated data pointer

Definition at line 600 of file cbuild_edit.c.

Variable Documentation

◆ bravais_keys

gchar* bravais_keys[7][4]

Initial value:

= {{"Primitive", NULL, NULL, NULL},
                              {"Primitive", "Base-centered", NULL, NULL},
                              {"Primitive", "Base-centered", "Body-centered", "Face-centered"},
                              {"Primitive", "Body-centered", NULL, NULL},
                              {"Hexagonal axes", "Rhombohedral axes", NULL, NULL},
                              {"Hexagonal", NULL, NULL, NULL},
                              {"Primitive", "Body-centered", "Face-centered", NULL}}

Definition at line 103 of file cbuild_edit.c.

◆ crystal_sytems

gchar* crystal_sytems[7] = {"Triclinic", "Monoclinic", "Othorhombic", "Tetragonal", "Trigonal", "Hexagonal", "Cubic"}

Definition at line 102 of file cbuild_edit.c.

◆ latt_info

gchar* latt_info[7]

Initial value:

={"<i>a</i> &#x2260; <i>b</i> &#x2260; <i>c</i>\n&#x3B1; &#x2260; &#x3B2; &#x2260; &#x263;",                                                 
                      "<i>a</i> &#x2260; <i>b</i> &#x2260; <i>c</i>\n&#x3B1; = &#x3B2; = 90° &#x2260; &#x263;\n\tor\n&#x3B1; = &#x263; = 90° &#x2260; &#x3B2;",  
                      "<i>a</i> &#x2260; <i>b</i> &#x2260; <i>c</i>\n&#x3B1; = &#x3B2; = &#x263; = 90°",                                                         
                      "<i>a</i> = <i>b</i> &#x2260; <i>c</i>\n&#x3B1; = &#x3B2; = &#x263; = 90°",                                                                
                      "<i>a</i> = <i>b</i> = <i>c</i>\n&#x3B1; = &#x3B2; = &#x3B3; &#x2260; 90°",                                                                
                      "<i>a</i> = <i>b</i> &#x2260; <i>c</i>\n&#x3B1; = &#x3B2; = 90° and &#x263; = 120°",                                                       
                      "<i>a</i> = <i>b</i> = <i>c</i>\n&#x3B1; = &#x3B2; = &#x263; = 90°"}

Definition at line 111 of file cbuild_edit.c.

◆ min_bv

int min_bv[7] ={0, 2, 15, 74, 142, 167, 194}

Definition at line 119 of file cbuild_edit.c.

◆ nsg_bv

int nsg_bv[7] ={2, 13, 59, 68, 25, 27, 36}

Definition at line 118 of file cbuild_edit.c.

◆ occp

dint occp[5]

Definition at line 1116 of file cbuild_edit.c.

Functions

Variables

Detailed Description

Function Documentation

◆ add_cryst_cell()

◆ adjust_bv_img()

◆ adjust_lattice_constraints()

◆ adjust_lattice_parameters()

◆ adjust_occupancy()

◆ adjust_sg_combo()

◆ adjust_so_combo()

◆ apply_build()

◆ build_crystal()

◆ builder_win()

◆ close_build()

◆ create_bl_combo()

◆ crystal_window()

◆ delete_build()

◆ frac_string()

◆ get_bravais_img_id()

◆ get_crystal_id()

◆ get_group_id_from_name()

◆ get_num_string()

◆ get_origin()

◆ get_sg_num()

◆ get_so_string()

◆ la_combo_tree()

◆ on_rounding_changed()

◆ prepare_crystal_builder()

◆ prepare_lattice_grid()

◆ read_space_group()

◆ set_bl()

◆ set_cs()

◆ set_lattice()

◆ set_sg()

◆ set_shc()

◆ set_so()

◆ set_wr()

◆ sg_combo_tree()

◆ sg_info()

◆ show_sg_info()

◆ so_combo_tree()

◆ test_lattice()

◆ toggle_occ()

◆ toggle_overlap()

◆ update_cb_box()

◆ update_cb_vect()

Variable Documentation

◆ bravais_keys

◆ crystal_sytems

◆ latt_info

◆ min_bv

◆ nsg_bv

◆ occp