Callbacks for the bond properties calculation dialog. More...

#include "global.h"
#include "bind.h"
#include "interface.h"
#include "callbacks.h"
#include "project.h"
#include "curve.h"
#include "dlp_field.h"
#include "glview.h"
#include "initcoord.h"
#include "preferences.h"

Include dependency graph for bdcall.c:

Go to the source code of this file.

Functions
G_MODULE_EXPORT void	set_color_map (GtkWidget *widg, gpointer data)
	set color map callback

void	clean_coord_window (project *this_proj)
	update the environment configuration window after edtion

G_MODULE_EXPORT void	set_filter_changed (GtkComboBox *box, gpointer data)
	change the search filter

int *	save_color_map (glwin *view)
	save atoms and polyhedra color maps

void	restore_color_map (glwin view, int colm)
	restore saved color maps

void	recup_dmin_dmax_ (double min, double max)
	retrieve min and max inter-atomic distances from Fortran

void	initbd ()
	initialize the curve widgets for the bond distribution

void	initang ()
	initialize the curve widgets for the angle distribution

double	get_cutoff (double s_a, double s_b)

void	initcutoffs (chemical_data *chem, int species)
	initialize bond cutoffs

void	cutoffsend ()
	send cutoffs to Fortran90

void	prep_ogl_bonds ()
	initialize bond pointers

gboolean	run_distance_matrix (GtkWidget *widg, int calc, int up_ngb)
	compute distance matrix

void	update_ang_view (project *this_proj)
	update angle calculation text buffer

void	update_glwin_after_bonds (int bonding, int *colm)
	update glwin menus after bond calculation

G_MODULE_EXPORT void	on_calc_bonds_released (GtkWidget *widg, gpointer data)
	compute bonding properties

void	coordination_info (int sp, double sac, double ssac[active_project -> nspec])

void	coordout_ (int sid, double sac, double ssac[active_project -> nspec], int *totgsa)

void	env_info (int sp, int totgsa, int numgsa[totgsa])
	output environment information for target chemical species in text buffer

void	update_angle_view (project *this_proj)
	update angle calculation information text buffer

void	envout_ (int sid, int totgsa, int numgsa[*totgsa])
	retrieve environment information for target chemical species from Fortran

void	tetraout_ (int *sid, double eda[active_project -> nspec], double cda[active_project -> nspec], double dda[active_project -> nspec], double tepa[active_project -> nspec], double tcpa[active_project -> nspec], double tdda[active_project -> nspec], double atd[active_project -> nspec], double etd[active_project -> nspec])

Variables
double	bdtc

Detailed Description

Callbacks for the bond properties calculation dialog.

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 bdcall.c.

Function Documentation

◆ clean_coord_window()

void clean_coord_window ( project * this_proj )

extern

update the environment configuration window after edtion

Parameters

this_proj the target project

Definition at line 87 of file atom_edit.c.

◆ coordination_info()

void coordination_info	(	int	sp,
		double	sac,
		double	ssac[active_project -> nspec] )

Definition at line 675 of file bdcall.c.

◆ coordout_()

void coordout_	(	int *	sid,
		double *	sac,
		double	ssac[active_project -> nspec],
		int *	totgsa )

Definition at line 768 of file bdcall.c.

◆ cutoffsend()

void cutoffsend ( )

send cutoffs to Fortran90

Definition at line 286 of file bdcall.c.

◆ env_info()

void env_info	(	int	sp,
		int	totgsa,
		int	numgsa[totgsa] )

output environment information for target chemical species in text buffer

Parameters

sp	the target chemcial species
totgsa	the total number of partial coordination(s)
numgsa	the number of coordination(s) by coordination type

Definition at line 832 of file bdcall.c.

◆ envout_()

void envout_	(	int *	sid,
		int *	totgsa,
		int	numgsa[ *totgsa] )

retrieve environment information for target chemical species from Fortran

Parameters

sid	the target chemical speceis
totgsa	the total number of partial coordination(s)
numgsa	the number of coordination(s) by coordination type

Definition at line 936 of file bdcall.c.

◆ get_cutoff()

double get_cutoff	(	double	s_a,
		double	s_b )

Parameters

retrieve	cutoff radius between spec a and spec b
s_a	species a
s_b	species b

Definition at line 210 of file bdcall.c.

◆ initang()

void initang ( )

initialize the curve widgets for the angle distribution

Definition at line 163 of file bdcall.c.

◆ initbd()

void initbd ( )

initialize the curve widgets for the bond distribution

Definition at line 139 of file bdcall.c.

◆ initcutoffs()

void initcutoffs	(	chemical_data *	chem,
		int	species )

initialize bond cutoffs

Parameters

chem	the target chemical data
species	the number of chemical species

Definition at line 238 of file bdcall.c.

◆ on_calc_bonds_released()

G_MODULE_EXPORT void on_calc_bonds_released	(	GtkWidget *	widg,
		gpointer	data )

compute bonding properties

Parameters

widg	the GtkWidget sending the signal, if any
data	the associated data pointer

Definition at line 514 of file bdcall.c.

◆ prep_ogl_bonds()

void prep_ogl_bonds ( )

initialize bond pointers

Definition at line 313 of file bdcall.c.

◆ recup_dmin_dmax_()

void recup_dmin_dmax_	(	double *	min,
		double *	max )

retrieve min and max inter-atomic distances from Fortran

Parameters

min	the smallest inter-atomic distance
max	the highest inter-atomic distance

Definition at line 128 of file bdcall.c.

◆ restore_color_map()

void restore_color_map	(	glwin *	view,
		int *	colm )

restore saved color maps

Parameters

view	the target glwin
colm	the saved color map values

Definition at line 96 of file bdcall.c.

◆ run_distance_matrix()

gboolean run_distance_matrix	(	GtkWidget *	widg,
		int	calc,
		int	up_ngb )

compute distance matrix

Parameters

widg	the GtkWidget sending the signal, if any
calc	the calculation that requires the analysis
up_ngb	update neighbors information (0 = no, 1 = yes)

Definition at line 353 of file bdcall.c.

◆ save_color_map()

int * save_color_map ( glwin * view )

save atoms and polyhedra color maps

Parameters

view	the target glwin

Definition at line 80 of file bdcall.c.

◆ set_color_map()

G_MODULE_EXPORT void set_color_map	(	GtkWidget *	widg,
		gpointer	data )

extern

set color map callback

Parameters

widg	the GtkWidget sending the signal
data	the associated data pointer

Definition at line 1011 of file m_map.c.

◆ set_filter_changed()

G_MODULE_EXPORT void set_filter_changed	(	GtkComboBox *	box,
		gpointer	data )

extern

change the search filter

Parameters

box	the GtkComboBox sending the signal
data	the associated data pointer

Definition at line 3856 of file w_search.c.

◆ tetraout_()

void tetraout_	(	int *	sid,
		double	eda[active_project -> nspec],
		double	cda[active_project -> nspec],
		double	dda[active_project -> nspec],
		double	tepa[active_project -> nspec],
		double	tcpa[active_project -> nspec],
		double	tdda[active_project -> nspec],
		double	atd[active_project -> nspec],
		double	etd[active_project -> nspec] )

Definition at line 942 of file bdcall.c.

◆ update_ang_view()

void update_ang_view ( project * this_proj )

update angle calculation text buffer

Parameters

this_proj the target project

Definition at line 406 of file bdcall.c.

◆ update_angle_view()

void update_angle_view ( project * this_proj )

update angle calculation information text buffer

Parameters

this_proj the target project

Definition at line 911 of file bdcall.c.

◆ update_glwin_after_bonds()

void update_glwin_after_bonds	(	int	bonding,
		int *	colm )

update glwin menus after bond calculation

Parameters

bonding	calculation result (0 = failure, 1 = success)
colm	saved color map to restore

Definition at line 435 of file bdcall.c.

Variable Documentation

◆ bdtc

double bdtc

Definition at line 664 of file bdcall.c.

Functions

Variables

Detailed Description

Function Documentation

◆ clean_coord_window()

◆ coordination_info()

◆ coordout_()

◆ cutoffsend()

◆ env_info()

◆ envout_()

◆ get_cutoff()

◆ initang()

◆ initbd()

◆ initcutoffs()

◆ on_calc_bonds_released()

◆ prep_ogl_bonds()

◆ recup_dmin_dmax_()

◆ restore_color_map()

◆ run_distance_matrix()

◆ save_color_map()

◆ set_color_map()

◆ set_filter_changed()

◆ tetraout_()

◆ update_ang_view()

◆ update_angle_view()

◆ update_glwin_after_bonds()

Variable Documentation

◆ bdtc