initcoord.h File Reference

Function declarations to handle the atomic coordination data. More...

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Functions
void	set_advanced_bonding_menus (glwin *view)
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

Detailed Description

Function declarations to handle the atomic coordination data.

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.h.

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.

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.

set_advanced_bonding_menus()

void set_advanced_bonding_menus

(

glwin *

view

)