Creation of the calculation dialogs. More...

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

Include dependency graph for calc_menu.c:

Functions
G_MODULE_EXPORT void	on_calc_gr_released (GtkWidget *widg, gpointer data)
	compute g(r)
G_MODULE_EXPORT void	on_calc_gq_released (GtkWidget *widg, gpointer data)
	compute g(k)
G_MODULE_EXPORT void	on_calc_sq_released (GtkWidget *widg, gpointer data)
	compute s(q) / s(k)
G_MODULE_EXPORT void	on_calc_sk_released (GtkWidget *widg, gpointer data)
	compute s(q) / s(k)
G_MODULE_EXPORT void	on_calc_skt_released (GtkWidget *widg, gpointer data)
	callback to compute the dynamic structure factor analysis
G_MODULE_EXPORT void	on_calc_rings_released (GtkWidget *widg, gpointer data)
	compute ring statistics
G_MODULE_EXPORT void	on_calc_chains_released (GtkWidget *widg, gpointer data)
	compute chains statistics
G_MODULE_EXPORT void	on_calc_msd_released (GtkWidget *widg, gpointer data)
	compute MSD
G_MODULE_EXPORT void	on_calc_sph_released (GtkWidget *widg, gpointer data)
	compute spherical harmonics
void	dyna_parameters (GtkWidget *vbox, int cid)
	create time related configuration widgets
GtkWidget *	calc_window (int i)
	create a calculation window
void	add_remove_t_steps_q_vectors (int val, int calc)
	add or remove t steps results to save
G_MODULE_EXPORT void	set_max (GtkEntry *entry, gpointer data)
	set a maximum value
void	update_omega_max ()
	update omega max information string
G_MODULE_EXPORT void	set_delta (GtkEntry *entry, gpointer data)
	set the number of delta between data points
G_MODULE_EXPORT void	combox_tunit_changed (GtkComboBox *box, gpointer data)
	change time units
void	calc_sph (GtkWidget *vbox)
	creation of the spherical harmonics calculation widgets
void	calc_msd (GtkWidget *vbox, int cid)
	creation of the MSD calculation widgets
G_MODULE_EXPORT void	set_numa (GtkEntry *entry, gpointer data)
	set the rings/chains statistics parameter NUMA
GtkWidget *	combox_rings (gchar str, int num, gchar list_item[num], int id)
	create a combo box for the ring statistics calculation
G_MODULE_EXPORT void	combox_rings_changed (GtkComboBox *box, gpointer data)
	change ring statistics calculation parameter
G_MODULE_EXPORT void	toggle_rings (GtkToggleButton *but, gpointer data)
	toggle a rings statistics calculation parameter
void	calc_rings (GtkWidget *vbox)
	creation of the rings statistics calculation widgets
G_MODULE_EXPORT void	run_toggle_bond (GtkDialog *info, gint response_id, gpointer data)
	bond properties detailed saving: run the dialog
G_MODULE_EXPORT void	toggle_bond (GtkToggleButton *Button, gpointer data)
	activate bond properties detailed saving and prepare the dialog
gboolean	test_gr (int rdf)
	is it safe to compute g(r) ?
gboolean	test_sq (int fdq)
	is it safe to compute s(q) ?
gboolean	test_bonds ()
	is it safe to compute bond properties ?
gboolean	test_rings ()
	is it safe to compute ring statistics ?
gboolean	test_sph ()
	is it safe to compute spherical harmonics ?
gboolean	test_msd ()
	is it safe to compute MSD ?
gboolean	test_skt ()
	is it safe to compute dynamic structure factors ?
void	calc_bonds (GtkWidget *vbox)
	creation of the bond calculation widgets
GtkWidget *	hbox_note (int i, double val)
	foot note message box with some parameters
G_MODULE_EXPORT void	expand_opt (GtkWidget *exp, gpointer data)
	open expander actions
G_MODULE_EXPORT void	set_advanced_sq (GtkEntry *entry, gpointer data)
	set a s(k) calculation parameter
G_MODULE_EXPORT void	set_sfact (GtkEntry *entry, gpointer data)
	set the Gaussian smoothing factor
G_MODULE_EXPORT void	on_show_curve_toolbox (GtkWidget *widg, gpointer data)
	show the curve toolboxes
G_MODULE_EXPORT void	on_smoother_released (GtkButton *button, gpointer data)
	smooth g(r), s(q), s(k) or g(k)
void	add_advanced_options (int skq, dint skadv[2], GtkWidget *vbox)
	add k-point selection advanced options
void	add_smoothing_options (int grsqk, GtkWidget *vbox)
	add gaussian smoothing options
void	calc_gr_sq (GtkWidget *box, int id)
	creation of the g(r) / s(q) / s(k) / g(k) calculation widgets
G_MODULE_EXPORT void	set_skt_step_id (GtkEntry *res, gpointer data)
	set "to be saved" step id
G_MODULE_EXPORT void	set_sqw_q_id (GtkEntry *res, gpointer data)
	set "to be saved" q vector
G_MODULE_EXPORT void	set_t_q_spin (GtkSpinButton *res, gpointer data)
	set the number of t steps results to save - spin button
void	add_correlations_options (int cid)
	add correlation(s) options to the S(k,t) calculation dialog
G_MODULE_EXPORT void	set_correlations (GtkEntry *entry, gpointer data)
	set the minimum number of correlated configuration to compute S(k,t)
G_MODULE_EXPORT void	toggle_skt_all (GtkToggleButton *but, gpointer data)
	toggle the output of all s(k,t) data sets
void	calc_sk_t (GtkWidget *box)
	creation of the s(k,t) calculation widgets
G_MODULE_EXPORT void	run_on_calc_activate (GtkDialog *dial, gint response_id, gpointer data)
	create a calculation dialog: run the dialog
G_MODULE_EXPORT void	on_calc_activate (GtkWidget *widg, gpointer data)
	create a calculation dialog - prepare the dialog

Variables
GtkWidget *	calc_win = NULL
GtkWidget *	ba_entry [2]
int	search_type
GtkWidget *	rings_box [2]
GtkWidget *	omega_max_hbox = NULL
GtkWidget *	omega_max_info = NULL
GtkWidget *	rings_entry [2]
GtkWidget *	rings_check [4]
GtkWidget *	avbox = NULL
GtkWidget *	smbox = NULL
dint	skadv [2]
int	avsize
GtkWidget *	skt_all_info = NULL
GtkWidget *	sktqw_vbox [2]
GtkWidget *	sktqw_delta [2]
GtkWidget *	t_q_vbox [2]
GtkWidget *	skt_res_info

Detailed Description

Creation of the calculation 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 calc_menu.c.

Function Documentation

◆ add_advanced_options()

void add_advanced_options	(	int	skq,
		dint	skadv[2],
		GtkWidget *	vbox )

add k-point selection advanced options

Parameters

skq	calculation ID (SKD or SKT)
skadv	associated pointers
vbox	target box widget

Definition at line 1362 of file calc_menu.c.

◆ add_correlations_options()

void add_correlations_options ( int cid )

add correlation(s) options to the S(k,t) calculation dialog

Parameters

cid	calculation ID: 0 = S(k,t), 1 = S(q,w)

Definition at line 1662 of file calc_menu.c.

◆ add_remove_t_steps_q_vectors()

void add_remove_t_steps_q_vectors	(	int	val,
		int	calc )

add or remove t steps results to save

Parameters

val	total number of t steps
calc	0 = S(k,t), 1 = S(q,w)

Definition at line 1575 of file calc_menu.c.

◆ add_smoothing_options()

void add_smoothing_options	(	int	grsqk,
		GtkWidget *	vbox )

add gaussian smoothing options

Parameters

calculation	ID (GDR, SQD, SKD, GDK or SKT)
vbox	target box widget

Definition at line 1400 of file calc_menu.c.

◆ calc_bonds()

void calc_bonds ( GtkWidget * vbox )

creation of the bond calculation widgets

Parameters

vbox	GtkWidget that will receive the data

Definition at line 1009 of file calc_menu.c.

◆ calc_gr_sq()

void calc_gr_sq	(	GtkWidget *	box,
		int	id )

creation of the g(r) / s(q) / s(k) / g(k) calculation widgets

Parameters

box	GtkWidget that will receive the data
id	the calculation id

Definition at line 1428 of file calc_menu.c.

◆ calc_msd()

void calc_msd	(	GtkWidget *	vbox,
		int	cid )

creation of the MSD calculation widgets

Parameters

vbox	GtkWidget that will receive the data
cid	calculation id, MSD or SKT

Definition at line 311 of file calc_menu.c.

◆ calc_rings()

void calc_rings ( GtkWidget * vbox )

creation of the rings statistics calculation widgets

Parameters

vbox	GtkWidget that will receive the data

Definition at line 578 of file calc_menu.c.

◆ calc_sk_t()

void calc_sk_t ( GtkWidget * box )

creation of the s(k,t) calculation widgets

Parameters

box	GtkWidget that will receive the data

Definition at line 1807 of file calc_menu.c.

◆ calc_sph()

void calc_sph ( GtkWidget * vbox )

creation of the spherical harmonics calculation widgets

Parameters

vbox	GtkWidget that will receive the data

Definition at line 291 of file calc_menu.c.

◆ calc_window()

GtkWidget * calc_window ( int i )

create a calculation window

Parameters

i	the calculation id

Definition at line 114 of file calc_menu.c.

◆ combox_rings()

GtkWidget * combox_rings	(	gchar *	str,
		int	num,
		gchar *	list_item[num],
		int	id )

create a combo box for the ring statistics calculation

Parameters

str	label of the combo box
num	number of values to insert in the combo box
list_item	text data to insert in the combo boc
id	id of the box to create

Definition at line 421 of file calc_menu.c.

◆ combox_rings_changed()

G_MODULE_EXPORT void combox_rings_changed	(	GtkComboBox *	box,
		gpointer	data )

change ring statistics calculation parameter

Parameters

box	the GtkComboBox sending the signal
data	the associated data pointer

Definition at line 448 of file calc_menu.c.

◆ combox_tunit_changed()

G_MODULE_EXPORT void combox_tunit_changed	(	GtkComboBox *	box,
		gpointer	data )

change time units

Parameters

box	the GtkComboBox sending the signal
data	the associated data pointer

Definition at line 278 of file calc_menu.c.

◆ dyna_parameters()

void dyna_parameters	(	GtkWidget *	vbox,
		int	cid )

extern

create time related configuration widgets

Parameters

vbox	the target box to insert the new widgets
cid	the calculation ID (7 = MSD, 8 = S(q,w)

Definition at line 4227 of file preferences.c.

◆ expand_opt()

G_MODULE_EXPORT void expand_opt	(	GtkWidget *	exp,
		gpointer	data )

open expander actions

Parameters

exp	the GtkWidget sending the signal
data	the associated data pointer

Definition at line 1076 of file calc_menu.c.

◆ hbox_note()

GtkWidget * hbox_note	(	int	i,
		double	val )

foot note message box with some parameters

Parameters

i	message id
val	value to display

Definition at line 1049 of file calc_menu.c.

◆ on_calc_activate()

G_MODULE_EXPORT void on_calc_activate	(	GtkWidget *	widg,
		gpointer	data )

create a calculation dialog - prepare the dialog

Parameters

widg	the GtkWidget sending the signal
data	the associated data pointer

Definition at line 2049 of file calc_menu.c.

◆ on_calc_chains_released()

G_MODULE_EXPORT void on_calc_chains_released	(	GtkWidget *	widg,
		gpointer	data )

extern

compute chains statistics

Parameters

widg	the GtkWidget sending the signal
data	the associated data pointer

Definition at line 304 of file chainscall.c.

◆ on_calc_gq_released()

G_MODULE_EXPORT void on_calc_gq_released	(	GtkWidget *	widg,
		gpointer	data )

extern

compute g(k)

Parameters

widg	the GtkWidget sending the signal
data	the associated data pointer

Definition at line 316 of file grcall.c.

◆ on_calc_gr_released()

G_MODULE_EXPORT void on_calc_gr_released	(	GtkWidget *	widg,
		gpointer	data )

extern

compute g(r)

Parameters

widg	the GtkWidget sending the signal
data	the associated data pointer

Definition at line 199 of file grcall.c.

◆ on_calc_msd_released()

G_MODULE_EXPORT void on_calc_msd_released	(	GtkWidget *	widg,
		gpointer	data )

extern

compute MSD

Parameters

widg	the GtkWidget sending the signal
data	the associated data pointer

Definition at line 168 of file msdcall.c.

◆ on_calc_rings_released()

G_MODULE_EXPORT void on_calc_rings_released	(	GtkWidget *	widg,
		gpointer	data )

extern

compute ring statistics

Parameters

widg	the GtkWidget sending the signal
data	the associated data pointer

Definition at line 426 of file ringscall.c.

◆ on_calc_sk_released()

G_MODULE_EXPORT void on_calc_sk_released	(	GtkWidget *	widg,
		gpointer	data )

extern

compute s(q) / s(k)

Parameters

widg	the GtkWidget sending the signal
data	the associated data pointer

Definition at line 255 of file sqcall.c.

◆ on_calc_skt_released()

G_MODULE_EXPORT void on_calc_skt_released	(	GtkWidget *	widg,
		gpointer	data )

extern

callback to compute the dynamic structure factor analysis

Parameters

widg	the GtkWidget sending the signal
data	the associated data pointer

Definition at line 326 of file sktcall.c.

◆ on_calc_sph_released()

G_MODULE_EXPORT void on_calc_sph_released	(	GtkWidget *	widg,
		gpointer	data )

extern

compute spherical harmonics

Parameters

widg	the GtkWidget sending the signal
data	the associated data pointer

Definition at line 192 of file spcall.c.

◆ on_calc_sq_released()

G_MODULE_EXPORT void on_calc_sq_released	(	GtkWidget *	widg,
		gpointer	data )

extern

compute s(q) / s(k)

Parameters

widg	the GtkWidget sending the signal
data	the associated data pointer

Definition at line 207 of file sqcall.c.

◆ on_show_curve_toolbox()

G_MODULE_EXPORT void on_show_curve_toolbox	(	GtkWidget *	widg,
		gpointer	data )

show the curve toolboxes

Parameters

widg	the GtkWidget sending the signal
data	the associated data pointer

Definition at line 1177 of file calc_menu.c.

◆ on_smoother_released()

G_MODULE_EXPORT void on_smoother_released	(	GtkButton *	button,
		gpointer	data )

smooth g(r), s(q), s(k) or g(k)

Parameters

button	the button sending the signal
data	the associated data pointer

Definition at line 1197 of file calc_menu.c.

◆ run_on_calc_activate()

G_MODULE_EXPORT void run_on_calc_activate	(	GtkDialog *	dial,
		gint	response_id,
		gpointer	data )

create a calculation dialog: run the dialog

Parameters

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

Definition at line 1969 of file calc_menu.c.

◆ run_toggle_bond()

G_MODULE_EXPORT void run_toggle_bond	(	GtkDialog *	info,
		gint	response_id,
		gpointer	data )

bond properties detailed saving: run the dialog

Parameters

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

Definition at line 721 of file calc_menu.c.

◆ set_advanced_sq()

G_MODULE_EXPORT void set_advanced_sq	(	GtkEntry *	entry,
		gpointer	data )

set a s(k) calculation parameter

Parameters

entry	the GtkEntry sending the signal
data	the associated data pointer

Definition at line 1118 of file calc_menu.c.

◆ set_correlations()

G_MODULE_EXPORT void set_correlations	(	GtkEntry *	entry,
		gpointer	data )

set the minimum number of correlated configuration to compute S(k,t)

Parameters

entry	the GtkEntry sending the signal
data	the associated data pointer

Definition at line 1697 of file calc_menu.c.

◆ set_delta()

G_MODULE_EXPORT void set_delta	(	GtkEntry *	entry,
		gpointer	data )

set the number of delta between data points

Parameters

entry	the GtkEntry sending the signal
data	the associated data pointer

Definition at line 195 of file calc_menu.c.

◆ set_max()

G_MODULE_EXPORT void set_max	(	GtkEntry *	entry,
		gpointer	data )

set a maximum value

Parameters

entry	the GtkEntry sending the signal
data	the associated data pointer

Definition at line 130 of file calc_menu.c.

◆ set_numa()

G_MODULE_EXPORT void set_numa	(	GtkEntry *	entry,
		gpointer	data )

set the rings/chains statistics parameter NUMA

Parameters

entry	the GtkEntry sending the signal
data	the associated data pointer

Definition at line 364 of file calc_menu.c.

◆ set_sfact()

G_MODULE_EXPORT void set_sfact	(	GtkEntry *	entry,
		gpointer	data )

set the Gaussian smoothing factor

Parameters

entry	the GtkEntry sending the signal
data	the associated data pointer

Definition at line 1152 of file calc_menu.c.

◆ set_skt_step_id()

G_MODULE_EXPORT void set_skt_step_id	(	GtkEntry *	res,
		gpointer	data )

set "to be saved" step id

Parameters

res	the GtkEntry sending the signal
data	the associated data pointer

Definition at line 1519 of file calc_menu.c.

◆ set_sqw_q_id()

G_MODULE_EXPORT void set_sqw_q_id	(	GtkEntry *	res,
		gpointer	data )

set "to be saved" q vector

Parameters

res	the GtkEntry sending the signal
data	the associated data pointer

Definition at line 1547 of file calc_menu.c.

◆ set_t_q_spin()

G_MODULE_EXPORT void set_t_q_spin	(	GtkSpinButton *	res,
		gpointer	data )

set the number of t steps results to save - spin button

Parameters

res	the GtkSpinButton sending the signal
data	the associated data pointer

Definition at line 1650 of file calc_menu.c.

◆ test_bonds()

gboolean test_bonds ( )

is it safe to compute bond properties ?

Definition at line 864 of file calc_menu.c.

◆ test_gr()

gboolean test_gr ( int gr )

is it safe to compute g(r) ?

Parameters

rdf	type of g(r): real space (GR) or FFT (GK)

Definition at line 812 of file calc_menu.c.

◆ test_msd()

gboolean test_msd ( )

is it safe to compute MSD ?

Definition at line 943 of file calc_menu.c.

◆ test_rings()

gboolean test_rings ( )

is it safe to compute ring statistics ?

Definition at line 887 of file calc_menu.c.

◆ test_skt()

gboolean test_skt ( )

is it safe to compute dynamic structure factors ?

Definition at line 987 of file calc_menu.c.

◆ test_sph()

gboolean test_sph ( )

is it safe to compute spherical harmonics ?

Definition at line 925 of file calc_menu.c.

◆ test_sq()

gboolean test_sq ( int fdq )

is it safe to compute s(q) ?

Parameters

fdq	type of s(q): 0 = FFT g(r), 1 = Debye, 2 = Dynamic

Definition at line 839 of file calc_menu.c.

◆ toggle_bond()

G_MODULE_EXPORT void toggle_bond	(	GtkToggleButton *	Button,
		gpointer	data )

activate bond properties detailed saving and prepare the dialog

Parameters

Button	the GtkToggleButton sending the signal
data	the associated data pointer

Definition at line 759 of file calc_menu.c.

◆ toggle_rings()

G_MODULE_EXPORT void toggle_rings	(	GtkToggleButton *	but,
		gpointer	data )

toggle a rings statistics calculation parameter

Parameters

but	the GtkToggleButton sending the signal
data	the associated data pointer

Definition at line 520 of file calc_menu.c.

◆ toggle_skt_all()

G_MODULE_EXPORT void toggle_skt_all	(	GtkToggleButton *	but,
		gpointer	data )

toggle the output of all s(k,t) data sets

Parameters

but	the GtkToggleButton sending the signal
data	the associated data pointer

Definition at line 1764 of file calc_menu.c.

◆ update_omega_max()

void update_omega_max ( )

update omega max information string

Definition at line 159 of file calc_menu.c.

Variable Documentation

◆ avbox

GtkWidget* avbox = NULL

Definition at line 1063 of file calc_menu.c.

◆ avsize

int avsize

Definition at line 1066 of file calc_menu.c.

◆ ba_entry

GtkWidget* ba_entry[2]

Definition at line 104 of file calc_menu.c.

◆ calc_win

GtkWidget* calc_win = NULL

Definition at line 103 of file calc_menu.c.

◆ omega_max_hbox

GtkWidget* omega_max_hbox = NULL

Definition at line 151 of file calc_menu.c.

◆ omega_max_info

GtkWidget* omega_max_info = NULL

Definition at line 152 of file calc_menu.c.

◆ rings_box

GtkWidget* rings_box[2]

Definition at line 150 of file calc_menu.c.

◆ rings_check

GtkWidget* rings_check[4]

Definition at line 438 of file calc_menu.c.

◆ rings_entry

GtkWidget* rings_entry[2]

Definition at line 437 of file calc_menu.c.

◆ search_type

int search_type

Definition at line 105 of file calc_menu.c.

◆ skadv

dint skadv[2]

Definition at line 1065 of file calc_menu.c.

◆ skt_all_info

GtkWidget* skt_all_info = NULL

Definition at line 1505 of file calc_menu.c.

◆ skt_res_info

GtkWidget* skt_res_info

Definition at line 1509 of file calc_menu.c.

◆ sktqw_delta

GtkWidget* sktqw_delta[2]

Definition at line 1507 of file calc_menu.c.

◆ sktqw_vbox

GtkWidget* sktqw_vbox[2]

Definition at line 1506 of file calc_menu.c.

◆ smbox

GtkWidget* smbox = NULL

Definition at line 1064 of file calc_menu.c.

◆ t_q_vbox

GtkWidget* t_q_vbox[2]

Definition at line 1508 of file calc_menu.c.

Functions

Variables

Detailed Description

Function Documentation

◆ add_advanced_options()

◆ add_correlations_options()

◆ add_remove_t_steps_q_vectors()

◆ add_smoothing_options()

◆ calc_bonds()

◆ calc_gr_sq()

◆ calc_msd()

◆ calc_rings()

◆ calc_sk_t()

◆ calc_sph()

◆ calc_window()

◆ combox_rings()

◆ combox_rings_changed()

◆ combox_tunit_changed()

◆ dyna_parameters()

◆ expand_opt()

◆ hbox_note()

◆ on_calc_activate()

◆ on_calc_chains_released()

◆ on_calc_gq_released()

◆ on_calc_gr_released()

◆ on_calc_msd_released()

◆ on_calc_rings_released()

◆ on_calc_sk_released()

◆ on_calc_skt_released()

◆ on_calc_sph_released()

◆ on_calc_sq_released()

◆ on_show_curve_toolbox()

◆ on_smoother_released()

◆ run_on_calc_activate()

◆ run_toggle_bond()

◆ set_advanced_sq()

◆ set_correlations()

◆ set_delta()

◆ set_max()

◆ set_numa()

◆ set_sfact()

◆ set_skt_step_id()

◆ set_sqw_q_id()

◆ set_t_q_spin()

◆ test_bonds()

◆ test_gr()

◆ test_msd()

◆ test_rings()

◆ test_skt()

◆ test_sph()

◆ test_sq()

◆ toggle_bond()

◆ toggle_rings()

◆ toggle_skt_all()

◆ update_omega_max()

Variable Documentation

◆ avbox

◆ avsize

◆ ba_entry

◆ calc_win

◆ omega_max_hbox

◆ omega_max_info

◆ rings_box

◆ rings_check

◆ rings_entry

◆ search_type

◆ skadv

◆ skt_all_info

◆ skt_res_info

◆ sktqw_delta

◆ sktqw_vbox

◆ smbox

◆ t_q_vbox