atomes 1.1.14
atomes: an atomic scale modeling tool box
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Functions to check for the appropriate atomic coordinations. More...
#include "atom_edit.h"
Go to the source code of this file.
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 | |
Functions to check for the appropriate atomic coordinations.
Definition in file atom_geo.c.
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
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.
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
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.
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
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.
void sort_partial_geo | ( | int ** | geom, |
int | num_a ) |
sort partial geometries
geom | the data to sort |
num_a | the number of data point |
Definition at line 52 of file atom_geo.c.