Creation of the edition dialogs. More...

#include "global.h"
#include "bind.h"
#include "callbacks.h"
#include "interface.h"
#include "project.h"
#include "workspace.h"
#include "glwindow.h"
#include "preferences.h"

Include dependency graph for edit_menu.c:

Go to the source code of this file.

Functions
void	update_cutoffs (project *this_proj)
	update bond cutoffs

void	cut_box (project this_proj, GtkWidget vbox)
	box cutoff entries

G_MODULE_EXPORT void	update_box (GtkEntry *entry, gpointer data)
	update lattice parameters

G_MODULE_EXPORT void	toggle_pbc (GtkToggleButton *Button, gpointer data)
	use PBC ?

G_MODULE_EXPORT void	toggle_frac (GtkToggleButton *Button, gpointer data)
	use fractional coordinates

G_MODULE_EXPORT void	update_vect (GtkEntry *entry, gpointer data)
	update lattice vector component

G_MODULE_EXPORT void	run_vectors (GtkDialog *win, gint response_id, gpointer data)
	lattice vectors: run the dialog

G_MODULE_EXPORT void	on_vectors_clicked (GtkButton *but, gpointer data)
	lattice vectors - prepare the dialog

void	edit_box (GtkWidget *vbox)
	creation of the edit cell widgets

G_MODULE_EXPORT void	update_chemistry (GtkEntry *entry, gpointer data)
	update chemical property

G_MODULE_EXPORT void	on_spec_changed (GtkComboBox *combo, gpointer data)
	change the chemical species

G_MODULE_EXPORT void	on_rad_changed (GtkComboBox *combo, gpointer data)
	change the type of atomic radius

G_MODULE_EXPORT void	toggle_xcor (GtkToggleButton *but, gpointer data)
	use X ray diffraction q coorection

void	edit_chem (GtkWidget *vbox)
	creation of the edit chemical properties widgets

gboolean	test_vol (double box[2][3], double vect[3][3])
	is the cell properly described to use PBC ?

gboolean	test_pbc (int pbc, int frac, double box[2][3], double vect[3][3])
	is the cell properly described ?

void	init_box_calc ()
	initialize calculation possibilities based the periodicity

gboolean	has_box_changed ()

gboolean	have_vectors_changed ()

void	prep_box (int id)
	prepare the project depending on the changes to the MD box

void	test_chem ()
	were chemical properties modified ?

gboolean	test_cutoffs ()
	are all cutoffs described ?

void	edit_bonds (GtkWidget *vbox)
	creation of the edit bond cutoff widgets

G_MODULE_EXPORT void	run_on_edit_activate (GtkDialog *win, gint response_id, gpointer data)
	create an edition dialog: run the dialog

G_MODULE_EXPORT void	on_edit_activate (GtkWidget *widg, gpointer data)
	create an edition dialog - prepare the dialog

Variables
char *	box_p [2] ={"<b>Edges [Å]</b>", "<b>Angles [°]</b>"}

char *	box_prop [2][3]

char *	chem_lab [CHEM_PARAMS+2]

char *	chem_rad [4] ={"Covalent", "Ionic", "van Der Waals", "In crystal"}

char *	chem_unit [4] ={" g/mol", " Å", " fm", " e.u"}

char *	edit_prop [4] ={"Chemistry and physics", "Box and periodicity", "Bond cutoffs", "Lattice vectors"}

char *	vect_name [3] ={"<i>a</i>", "<i>b</i>", "<i>c</i>"}

char *	vect_comp [3] ={"x", "y", "z"}

GtkWidget *	frac_box

GtkWidget *	spec_box

GtkWidget *	rad_box

GtkWidget *	chem_spec [2]

GtkWidget *	chem_entry [CHEM_PARAMS-1]

GtkWidget *	vect_entry [9]

double *	tmp_chem [CHEM_PARAMS]

double	tmp_lattice [2][3]

double	tmp_vect [3][3]

int	tmp_pbc

int	tmp_frac

int	tmp_xcor

int	tmp_lat

dint	t_box [9]

double *	tmpcut

Detailed Description

Creation of the edition dialogs.

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 edit_menu.c.

Function Documentation

◆ cut_box()

void cut_box	(	project *	this_proj,
		GtkWidget *	vbox )

extern

box cutoff entries

Parameters

this_proj	the target project
vbox	the GtkWidget sending the signal

Definition at line 155 of file w_cutoffs.c.

◆ edit_bonds()

void edit_bonds ( GtkWidget * vbox )

creation of the edit bond cutoff widgets

Parameters

vbox	the GtkWidget to store the data

Definition at line 699 of file edit_menu.c.

◆ edit_box()

void edit_box ( GtkWidget * vbox )

creation of the edit cell widgets

Parameters

vbox	GtkWidget that will receive the data

Definition at line 275 of file edit_menu.c.

◆ edit_chem()

void edit_chem ( GtkWidget * vbox )

creation of the edit chemical properties widgets

Parameters

vbox	GtkWidget that will receive the data

Definition at line 414 of file edit_menu.c.

◆ has_box_changed()

gboolean has_box_changed ( )

Definition at line 559 of file edit_menu.c.

◆ have_vectors_changed()

gboolean have_vectors_changed ( )

Definition at line 577 of file edit_menu.c.

◆ init_box_calc()

void init_box_calc ( )

initialize calculation possibilities based the periodicity

Definition at line 540 of file edit_menu.c.

◆ on_edit_activate()

G_MODULE_EXPORT void on_edit_activate	(	GtkWidget *	widg,
		gpointer	data )

create an edition dialog - prepare the dialog

Parameters

widg	the GtkWidget sending the signal
data	the associated data pointer

Definition at line 845 of file edit_menu.c.

◆ on_rad_changed()

G_MODULE_EXPORT void on_rad_changed	(	GtkComboBox *	combo,
		gpointer	data )

change the type of atomic radius

Parameters

combo	the GtkComboBox sending the signal
data	the associated data pointer

Definition at line 368 of file edit_menu.c.

◆ on_spec_changed()

G_MODULE_EXPORT void on_spec_changed	(	GtkComboBox *	combo,
		gpointer	data )

change the chemical species

Parameters

combo	the GtkComboBox sending the signal
data	the associated data pointer

Definition at line 347 of file edit_menu.c.

◆ on_vectors_clicked()

G_MODULE_EXPORT void on_vectors_clicked	(	GtkButton *	but,
		gpointer	data )

lattice vectors - prepare the dialog

Parameters

but	the GtkButton sending the signal
data	the associated data pointer

Definition at line 234 of file edit_menu.c.

◆ prep_box()

void prep_box ( int id )

prepare the project depending on the changes to the MD box

Parameters

id

Definition at line 602 of file edit_menu.c.

◆ run_on_edit_activate()

G_MODULE_EXPORT void run_on_edit_activate	(	GtkDialog *	win,
		gint	response_id,
		gpointer	data )

create an edition dialog: run the dialog

Parameters

win	the GtkDialog sending the signal
response_id	the response id
data	the associated data pointer

Definition at line 752 of file edit_menu.c.

◆ run_vectors()

G_MODULE_EXPORT void run_vectors	(	GtkDialog *	win,
		gint	response_id,
		gpointer	data )

lattice vectors: run the dialog

Parameters

win	the GtkDialog sending the signal
response_id	the response id
data	the associated data pointer

Definition at line 204 of file edit_menu.c.

◆ test_chem()

void test_chem ( )

were chemical properties modified ?

Definition at line 639 of file edit_menu.c.

◆ test_cutoffs()

gboolean test_cutoffs ( )

are all cutoffs described ?

Definition at line 673 of file edit_menu.c.

◆ test_pbc()

gboolean test_pbc	(	int	pbc,
		int	frac,
		double	box[2][3],
		double	vect[3][3] )

is the cell properly described ?

Parameters

pbc
frac	fractional coordinates
box	lattice parameters
vect	lattice vectors

Definition at line 522 of file edit_menu.c.

◆ test_vol()

gboolean test_vol	(	double	box[2][3],
		double	vect[3][3] )

is the cell properly described to use PBC ?

Parameters

box	lattice parameters
vect	lattice vectors

Definition at line 487 of file edit_menu.c.

◆ toggle_frac()

G_MODULE_EXPORT void toggle_frac	(	GtkToggleButton *	Button,
		gpointer	data )

use fractional coordinates

Parameters

Button	the GtkToggleButton sending the signal
data	the associated data pointer

Definition at line 164 of file edit_menu.c.

◆ toggle_pbc()

G_MODULE_EXPORT void toggle_pbc	(	GtkToggleButton *	Button,
		gpointer	data )

use PBC ?

Parameters

Button	the GtkToggleButton sending the signal
data	the associated data pointer

Definition at line 139 of file edit_menu.c.

◆ toggle_xcor()

G_MODULE_EXPORT void toggle_xcor	(	GtkToggleButton *	but,
		gpointer	data )

use X ray diffraction q coorection

Parameters

but	the GtkToggleButton sending the signal
data	the associated data pointer

Definition at line 400 of file edit_menu.c.

◆ update_box()

G_MODULE_EXPORT void update_box	(	GtkEntry *	entry,
		gpointer	data )

update lattice parameters

Parameters

entry	the GtkEntry sending the signal
data	the associated data pointer

Definition at line 108 of file edit_menu.c.

◆ update_chemistry()

G_MODULE_EXPORT void update_chemistry	(	GtkEntry *	entry,
		gpointer	data )

update chemical property

Parameters

entry	the GtkEntry sending the signal
data	the associated data pointer

Definition at line 329 of file edit_menu.c.

◆ update_cutoffs()

void update_cutoffs ( project * this_proj )

extern

update bond cutoffs

Parameters

this_proj the target project

Definition at line 59 of file w_cutoffs.c.

◆ update_vect()

G_MODULE_EXPORT void update_vect	(	GtkEntry *	entry,
		gpointer	data )

update lattice vector component

Parameters

entry	the GtkEntry sending the signal
data	the associated data pointer

Definition at line 188 of file edit_menu.c.

Variable Documentation

◆ box_p

char* box_p[2] ={"Edges [Å]", "Angles [°]"}

Definition at line 73 of file edit_menu.c.

◆ box_prop

char* box_prop[2][3]

Initial value:

={{"a", "b", "c"},

{"alpha - α", "beta - β", "gamma - ɣ"}}

Definition at line 74 of file edit_menu.c.

◆ chem_entry

GtkWidget* chem_entry[CHEM_PARAMS-1]

Definition at line 88 of file edit_menu.c.

◆ chem_lab

char* chem_lab[CHEM_PARAMS+2]

Initial value:

={"Atom:", "Element:",
                                "Atomic number", "Atomic mass:", "Radius",
                                "Neutrons scattering length:", "X-rays scattering length:"}

Definition at line 76 of file edit_menu.c.

◆ chem_rad

char* chem_rad[4] ={"Covalent", "Ionic", "van Der Waals", "In crystal"}

Definition at line 79 of file edit_menu.c.

◆ chem_spec

GtkWidget* chem_spec[2]

Definition at line 87 of file edit_menu.c.

◆ chem_unit

char* chem_unit[4] ={" g/mol", " Å", " fm", " e.u"}

Definition at line 80 of file edit_menu.c.

◆ edit_prop

char* edit_prop[4] ={"Chemistry and physics", "Box and periodicity", "Bond cutoffs", "Lattice vectors"}

Definition at line 81 of file edit_menu.c.

◆ frac_box

GtkWidget* frac_box

Definition at line 84 of file edit_menu.c.

◆ rad_box

GtkWidget* rad_box

Definition at line 86 of file edit_menu.c.

◆ spec_box

GtkWidget* spec_box

Definition at line 85 of file edit_menu.c.

◆ t_box

dint t_box[9]

Definition at line 95 of file edit_menu.c.

◆ tmp_chem

double* tmp_chem[CHEM_PARAMS]

Definition at line 90 of file edit_menu.c.

◆ tmp_frac

int tmp_frac

Definition at line 93 of file edit_menu.c.

◆ tmp_lat

int tmp_lat

Definition at line 94 of file edit_menu.c.

◆ tmp_lattice

double tmp_lattice[2][3]

Definition at line 91 of file edit_menu.c.

◆ tmp_pbc

int tmp_pbc

Definition at line 93 of file edit_menu.c.

◆ tmp_vect

double tmp_vect[3][3]

Definition at line 92 of file edit_menu.c.

◆ tmp_xcor

int tmp_xcor

Definition at line 94 of file edit_menu.c.

◆ tmpcut

double* tmpcut

extern

Definition at line 50 of file w_cutoffs.c.

◆ vect_comp

char* vect_comp[3] ={"x", "y", "z"}

Definition at line 83 of file edit_menu.c.

◆ vect_entry

GtkWidget* vect_entry[9]

Definition at line 89 of file edit_menu.c.

◆ vect_name

char* vect_name[3] ={"a", "b", "c"}

Definition at line 82 of file edit_menu.c.

Functions

Variables

Detailed Description

Function Documentation

◆ cut_box()

◆ edit_bonds()

◆ edit_box()

◆ edit_chem()

◆ has_box_changed()

◆ have_vectors_changed()

◆ init_box_calc()

◆ on_edit_activate()

◆ on_rad_changed()

◆ on_spec_changed()

◆ on_vectors_clicked()

◆ prep_box()

◆ run_on_edit_activate()

◆ run_vectors()

◆ test_chem()

◆ test_cutoffs()

◆ test_pbc()

◆ test_vol()

◆ toggle_frac()

◆ toggle_pbc()

◆ toggle_xcor()

◆ update_box()

◆ update_chemistry()

◆ update_cutoffs()

◆ update_vect()

Variable Documentation

◆ box_p

◆ box_prop

◆ chem_entry

◆ chem_lab

◆ chem_rad

◆ chem_spec

◆ chem_unit

◆ edit_prop

◆ frac_box

◆ rad_box

◆ spec_box

◆ t_box

◆ tmp_chem

◆ tmp_frac

◆ tmp_lat

◆ tmp_lattice

◆ tmp_pbc

◆ tmp_vect

◆ tmp_xcor

◆ tmpcut

◆ vect_comp

◆ vect_entry

◆ vect_name