atom_coord.c File Reference

Functions to correct the coordination menus and the corresponding data pointers after edition. More...

#include "atom_edit.h"

Include dependency graph for atom_coord.c:

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Functions
int	test_this_coord (project *this_proj, int spec, int gid, int cid, int minc, int maxc)
	Look for a type of coordination sphere in a model.
void	print_coord_info (project *this_proj, coord_info *coord)
	print coordination info
coord_info *	duplicate_coord_info (coord_info *old_coord)
	duplicate coordination information data structure
void	clean_coords_and_geoms (project *this_proj, atom_edition *edit, int new_spec, int rem, int adds, int *spid, int ***tmpgeo, gboolean *showcoord[2], gboolean *showpoly[2])
	clean coordination data and atomic coordination id data
void	new_coord_menus (project *this_proj, coord_info *coord, int new_spec, int nmols, gboolean *showcoord[2], gboolean *showpoly[2], gboolean *showfrag, gboolean update_it, gboolean update_mol)
void	recover_opengl_data (project *this_proj, int nmols, int add, int rem, int *num, int *rec, int ***tmpgeo, gboolean *showfrag)
	recover image pointer data and OpenGL window menu structure

Detailed Description

Functions to correct the coordination menus and the corresponding data pointers after edition.

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 atom_coord.c.

Function Documentation

clean_coords_and_geoms()

void clean_coords_and_geoms	(	project *	this_proj,
		atom_edition *	edit,
		int	new_spec,
		int	rem,
		int	adds,
		int *	spid,
		int ***	tmpgeo,
		gboolean *	showcoord[2],
		gboolean *	showpoly[2] )

clean coordination data and atomic coordination id data

Parameters

this_proj	the target project
edit
new_spec	the number of chemical species
rem	the number of chemical species to remove
adds	the number of new chemical species
spid	the number of atom(s) by chemical species
tmpgeo	the new number of coordination [c] by chemical species [s] 'coorrd -> ntg[c][s]'
showcoord	the coordination show status
showpoly	the polyhedra show status

Definition at line 241 of file atom_coord.c.

duplicate_coord_info()

coord_info * duplicate_coord_info

(

coord_info *

old_coord

)

duplicate coordination information data structure

Parameters

old_coord

the coordination info to duplicate

Definition at line 190 of file atom_coord.c.

new_coord_menus()

void new_coord_menus	(	project *	this_proj,
		coord_info *	coord,
		int	new_spec,
		int	nmols,
		gboolean *	showcoord[2],
		gboolean *	showpoly[2],
		gboolean *	showfrag,
		gboolean	update_it,
		gboolean	update_mol )

Definition at line 419 of file atom_coord.c.

print_coord_info()

void print_coord_info	(	project *	this_proj,
		coord_info *	coord )

print coordination info

Parameters

this_proj	the target project
coord	the target coordination info

Definition at line 87 of file atom_coord.c.

recover_opengl_data()

void recover_opengl_data	(	project *	this_proj,
		int	nmols,
		int	add,
		int	rem,
		int *	num,
		int *	rec,
		int ***	tmpgeo,
		gboolean *	showfrag )

recover image pointer data and OpenGL window menu structure

Parameters

this_proj	the target project
nmols	the number of molecules
add	the number of new chemical species
rem	the number of chemical species to remove
num	the number of atom(s) by chemical species
rec	the lsit of removed chemical species, if any
tmpgeo	the new number of coordination [c] by chemical species [s] 'coorrd -> ntg[c][s]'
showfrag	the saved fragment(s) show information

Definition at line 549 of file atom_coord.c.

test_this_coord()

int test_this_coord	(	project *	this_proj,
		int	spec,
		int	gid,
		int	cid,
		int	minc,
		int	maxc )

Look for a type of coordination sphere in a model.

Parameters

this_proj	the target project
spec	the number of chemical species
gid	the coordination type
cid	the coordination id
minc	min value for coordination id
maxc	max value for coordination id

Definition at line 62 of file atom_coord.c.