atom_geo.c File Reference

Functions to check for the appropriate atomic coordinations. More...

#include "atom_edit.h"

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Functions
void	sort_partial_geo (int **geom, int num_a)
	sort partial geometries
int	is_this_a_new_geo (int gid, coord_info *obj, int *old_z, int old_geo, int old_sp, int new_sp, coord_info *coord, double *new_z)
	if required create a new geometry, stored in coord, for coordination type 'gid' and chemical species 'new_sp', return geometry id
int	find_this_geo_id (int gid, coord_info *obj, int *old_z, int old_geo, int old_sp, int new_sp, coord_info *coord, double *new_z)
	if required create a new geometry, stored in coord, for coordination type 'gid' and chemical species 'new_sp', return geometry id
void	check_coord_modification (project *this_proj, int *old_id, atom *new_list, atomic_object *this_object, gboolean movtion, gboolean passivating)
	check atom coordination modification on edition

Detailed Description

Functions to check for the appropriate atomic coordinations.

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_geo.c.

Function Documentation

check_coord_modification()

void check_coord_modification	(	project *	this_proj,
		int *	old_id,
		atom *	new_list,
		atomic_object *	this_object,
		gboolean	movtion,
		gboolean	passivating )

check atom coordination modification on edition

Parameters

this_proj	the target project
old_id	the old atom id list, if any
new_list	the new atom(s) list
this_object	the object to insert, if any
movtion	motion (1) or removal (2)
passivating	passivate

Definition at line 331 of file atom_geo.c.

find_this_geo_id()

int find_this_geo_id	(	int	gid,
		coord_info *	obj,
		int *	old_z,
		int	old_geo,
		int	old_sp,
		int	new_sp,
		coord_info *	coord,
		double *	new_z )

if required create a new geometry, stored in coord, for coordination type 'gid' and chemical species 'new_sp', return geometry id

Parameters

gid	the new coordination type (0 = total, 1 = partial)
obj	the new coordination info to update
old_z	old Z list
old_geo	the old coordination id for this coordination type
old_sp	the old chemical species id
new_sp	the new chemical species id
coord	the old coordination info
new_z	new Z list

Definition at line 209 of file atom_geo.c.

is_this_a_new_geo()

int is_this_a_new_geo	(	int	gid,
		coord_info *	obj,
		int *	old_z,
		int	old_geo,
		int	old_sp,
		int	new_sp,
		coord_info *	coord,
		double *	new_z )

if required create a new geometry, stored in coord, for coordination type 'gid' and chemical species 'new_sp', return geometry id

Parameters

gid	the new coordination type (0 = total, 1 = partial)
obj	the new coordination info to update
old_z	old Z list
old_geo	the old coordination id
old_sp	the old chemical species id
new_sp	the new chemical species id
coord	the old coordination info
new_z	new Z list

Definition at line 87 of file atom_geo.c.

sort_partial_geo()

void sort_partial_geo	(	int **	geom,
		int	num_a )

sort partial geometries

Parameters

geom	the data to sort
num_a	the number of data point

Definition at line 52 of file atom_geo.c.