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:

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	init_bond (project *this_proj)
	initialize the curve widgets for the bond distribution
void	init_ang (project *this_proj)
	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
int	update_voisj_and_contj ()
	update FORTRAN CONTJ and VOISJ for the active project
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	warren_cowley_out_ (int *spa, double ssac[active_project -> nspec])
	compute Warren-Cowley and Cargill-Spaepen chemical order parameters for binary systems
void	cargill_spaepen_out_ (int *spa, double ssac[active_project -> nspec])
	compute Cargill-Spaepen chemical order parameters for binary systems
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

◆ cargill_spaepen_out_()

void cargill_spaepen_out_	(	int *	spa,
		double	ssac[active_project -> nspec] )

compute Cargill-Spaepen chemical order parameters for binary systems

Parameters

spa	the target species
ssac	partial coordination number(s) for the target species

Definition at line 869 of file bdcall.c.

◆ 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 725 of file bdcall.c.

◆ coordout_()

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

Definition at line 818 of file bdcall.c.

◆ cutoffsend()

void cutoffsend ( )

send cutoffs to Fortran90

Definition at line 293 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 907 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 1013 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 217 of file bdcall.c.

◆ init_ang()

void init_ang ( project * this_proj )

initialize the curve widgets for the angle distribution

Parameters

this_proj the target project

Definition at line 170 of file bdcall.c.

◆ init_bond()

void init_bond ( project * this_proj )

initialize the curve widgets for the bond distribution

Parameters

this_proj the target project

Definition at line 146 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 245 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 559 of file bdcall.c.

◆ prep_ogl_bonds()

void prep_ogl_bonds ( )

initialize bond pointers

Definition at line 319 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 130 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 98 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 372 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 82 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 3846 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 1019 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 425 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 989 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 455 of file bdcall.c.

◆ update_voisj_and_contj()

int update_voisj_and_contj ( )

update FORTRAN CONTJ and VOISJ for the active project

Definition at line 531 of file bdcall.c.

◆ warren_cowley_out_()

void warren_cowley_out_	(	int *	spa,
		double	ssac[active_project -> nspec] )

compute Warren-Cowley and Cargill-Spaepen chemical order parameters for binary systems

Parameters

spa	the target species
ssac	partial coordination number(s) for the target species

Definition at line 832 of file bdcall.c.

Variable Documentation

◆ bdtc

double bdtc

Definition at line 714 of file bdcall.c.

Functions

Variables

Detailed Description

Function Documentation

◆ cargill_spaepen_out_()

◆ clean_coord_window()

◆ coordination_info()

◆ coordout_()

◆ cutoffsend()

◆ env_info()

◆ envout_()

◆ get_cutoff()

◆ init_ang()

◆ init_bond()

◆ 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()

◆ update_voisj_and_contj()

◆ warren_cowley_out_()

Variable Documentation

◆ bdtc