initcoord.c File Reference

Coordinations and polyhedra menus initialization
Coordinations and polyhedra GTK3 menus and menu items creation
Initialization of coordinations and polyhedra related data from Fortran90 information. More...

#include "global.h"
#include "interface.h"
#include "bind.h"
#include "color_box.h"
#include "glwindow.h"
#include "glview.h"

Include dependency graph for initcoord.c:

Go to the source code of this file.

Functions
GtkWidget *	coord_menu (glwin *view)
cairo_surface_t *	col_surface (double r, double g, double b, int x, int y)
	create a cairo sufrace painted with the appropriate color
G_MODULE_EXPORT void	coord_properties (GtkWidget *widg, gpointer data)
	create the environments configuration window
void	setup_molecules ()
int *	duplicate_int (int num, int *old_val)
	copy a list of int
ColRGBA	init_color (int id, int numid)
	initialize color based id number over total number of elements
void	gcid_spcolor_setup (int sp, int id)
	prepare color pointers
void	partial_geo_out_ (int *sp, int *id, int *ngsp, int coord[*ngsp])
	partial coordination data from Fortran90
void	allocate_partial_geo_ (int *sp, int *ngsp)
	allocate partial coordination(s) data
void	init_menu_coordinations_ (int *id, int *sp, int *ngsp, int coordt[*ngsp])
	getting atomic coordinations data from Fortran90, and related GTK3 menu elements creation
void	init_menu_fragmol_ (int *id)
	getting fragment(s)/molecule(s) data from Fortran90, and related GTK3 menu elements creation
void	init_menurings_ (int *coo, int *ids, int *ngsp, int coordt[*ngsp], int *init)
	getting rings statistics data from Fortran90, and related GTK3 menu elements creation
void	init_opengl_coords (int id, int nt, int init)
	initialize data to store the coordination data
void	send_coord_opengl_ (int *id, int *num, int *cmin, int *cmax, int *nt, int coord[*num])
	coordination information from Fortran90

Variables
int **	idgeo = NULL

Detailed Description

Coordinations and polyhedra menus initialization
Coordinations and polyhedra GTK3 menus and menu items creation
Initialization of coordinations and polyhedra related data from Fortran90 information.

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 initcoord.c.

Function Documentation

allocate_partial_geo_()

void allocate_partial_geo_	(	int *	sp,
		int *	ngsp )

allocate partial coordination(s) data

Parameters

sp	the chemical species
ngsp	the number of distinct coordination(s) for that chemical species

Definition at line 322 of file initcoord.c.

col_surface()

cairo_surface_t * col_surface ( double r, double g, double b, int x, int y )

extern

create a cairo sufrace painted with the appropriate color

Parameters

r	red value
g	green value
b	blue value
x	surface x size
y	surface y size

Definition at line 89 of file color_box.c.

coord_menu()

GtkWidget * coord_menu ( glwin * view )

extern

coord_properties()

G_MODULE_EXPORT void coord_properties ( GtkWidget * widg, gpointer data )

extern

create the environments configuration window

Parameters

widg	the GtkWidget sending the signal
data	the associated data pointer

Definition at line 1449 of file w_coord.c.

duplicate_int()

int * duplicate_int ( int num, int * old_val )

extern

copy a list of int

Parameters

num	number of elements in the list
old_val	the list to copy

Definition at line 560 of file global.c.

gcid_spcolor_setup()

void gcid_spcolor_setup	(	int	sp,
		int	id )

prepare color pointers

Parameters

sp	the chemical species
id	the coordination id

Definition at line 131 of file initcoord.c.

init_color()

ColRGBA init_color	(	int	id,
		int	numid )

initialize color based id number over total number of elements

Parameters

id	the id number
numid	the total number of elements

Definition at line 81 of file initcoord.c.

init_menu_coordinations_()

void init_menu_coordinations_	(	int *	id,
		int *	sp,
		int *	ngsp,
		int	coordt[ *ngsp] )

getting atomic coordinations data from Fortran90, and related GTK3 menu elements creation

Parameters

id	0 for total coordination(s), 1 for partial coordination(s)
sp	the chemical species
ngsp	the number of distinct coordination(s) for that chemical species
coordt	the list of coordination(s) for that chemical species

Definition at line 342 of file initcoord.c.

init_menu_fragmol_()

void init_menu_fragmol_

(

int *

id

)

getting fragment(s)/molecule(s) data from Fortran90, and related GTK3 menu elements creation

Parameters

id	2 for fragments, 3 for molecules

Definition at line 478 of file initcoord.c.

init_menurings_()

void init_menurings_	(	int *	coo,
		int *	ids,
		int *	ngsp,
		int	coordt[ *ngsp],
		int *	init )

getting rings statistics data from Fortran90, and related GTK3 menu elements creation

Parameters

coo	the coord type
ids	the ring(s) type in [0-4], or 0 for the chains
ngsp	the total number of distinct ring size(s)
coordt	the list of ring size(s) with rings
init	initialize some visual information (1/0)

Definition at line 569 of file initcoord.c.

init_opengl_coords()

void init_opengl_coords	(	int	id,
		int	nt,
		int	init )

initialize data to store the coordination data

Parameters

id	the geometry id, in: [0-9]
nt	total number of distinct coordination
init	initialize some visual information (1/0)

Definition at line 658 of file initcoord.c.

partial_geo_out_()

void partial_geo_out_	(	int *	sp,
		int *	id,
		int *	ngsp,
		int	coord[ *ngsp] )

partial coordination data from Fortran90

Parameters

sp	the chemical species
id	the partial coordination id
ngsp	the number of chemical species
coord	the list of partial coordination(s) for that chemical species and coordination id

Definition at line 309 of file initcoord.c.

send_coord_opengl_()

void send_coord_opengl_	(	int *	id,
		int *	num,
		int *	cmin,
		int *	cmax,
		int *	nt,
		int	coord[ *num] )

coordination information from Fortran90

Parameters

id	the geometry id, in: [0-9]
num	number of atom(s)
cmin	min value for the total coordination
cmax	max value for the total coordination
nt	total number of distinct coordination
coord	the values for each atom

Definition at line 716 of file initcoord.c.

setup_molecules()

void setup_molecules ( )

extern

Variable Documentation

idgeo

int** idgeo = NULL

Definition at line 71 of file initcoord.c.