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:

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 *	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 1041 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 831 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 850 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 456 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 1191 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 903 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 813 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 1056 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 1287 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 1078 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 938 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 1484 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 1108 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 251 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 165 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 119 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 796 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 274 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 426 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 297 of file cbuild_edit.c.

◆ la_combo_tree()

GtkTreeModel * la_combo_tree ( )

create the lattice system combo box tree model

Definition at line 404 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 1177 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 1448 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 629 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 763 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 921 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 970 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 701 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 868 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 1026 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 720 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 1000 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 347 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 745 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 316 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 1136 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 1162 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 608 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 591 of file cbuild_edit.c.

Variable Documentation

◆ 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;",                                                  
 i18n("<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°",                                                                 
 i18n("<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 102 of file cbuild_edit.c.

◆ min_bv

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

Definition at line 110 of file cbuild_edit.c.

◆ nsg_bv

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

Definition at line 109 of file cbuild_edit.c.

◆ occp

dint occp[5]

Definition at line 1115 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

◆ latt_info

◆ min_bv

◆ nsg_bv

◆ occp