atom_remove.c File Reference

Functions to remove bond(s) from a project
Function to prepare the passivation (removal followed by insertion) More...

#include "atom_edit.h"

Include dependency graph for atom_remove.c:

Go to the source code of this file.

Functions
atom_search *	allocate_atom_search (int proj, int action, int searchid, int tsize)
	allocate atom search data structure
void	set_mol_data_list (int aid, atom **mol_list, int the_mol)
	set molecule id for atom
int	test_this_fragment (int natomes, int fcoord, int fid, atom **atom_list, int *old_id, gboolean remove)
gboolean *	remove_bonds_from_project (project *this_proj, atomic_object *this_object, int *old_id, atom *new_list, gboolean remove, gboolean passivate)
	remove bond(s) from project
void	to_remove_this_list_of_objects (project *this_proj, atom_search *asearch)
	prepaer to remove a list of object(s) from a project, one object after another.
void	to_passivate_using_the_objects (project *this_proj, atom_search *asearch)
	prepare passivation (delete of an object, then insert of another one at the same location)

Variables
int	tmbs
int	molcounter
int	atoms_in_frag
int *	tigl
int *	migl
int *	togl
int *	ats_in_frag
int *	ats_id
int *	contacts
int **	neighbors

Detailed Description

Functions to remove bond(s) from a project
Function to prepare the passivation (removal followed by insertion)

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_remove.c.

Function Documentation

allocate_atom_search()

atom_search * allocate_atom_search ( int proj, int action, int searchid, int tsize )

extern

allocate atom search data structure

Parameters

proj	the target project id
action	the edition action
searchid	the atom search id
tsize	the atom search object list size

Definition at line 392 of file atom_edit.c.

remove_bonds_from_project()

gboolean * remove_bonds_from_project	(	project *	this_proj,
		atomic_object *	this_object,
		int *	old_id,
		atom *	new_list,
		gboolean	remove,
		gboolean	passivate )

remove bond(s) from project

Parameters

this_proj	the target project
this_object	the target insert object, if any
old_id	the atom(s) id list
new_list	the new atom list
remove	remove (1) or motion (0) action
passivate	passivate (1) or not (0)

Definition at line 224 of file atom_remove.c.

set_mol_data_list()

void set_mol_data_list	(	int	the_atom,
		atom **	mol_list,
		int	the_mol )

set molecule id for atom

Parameters

the_atom	the atom id
mol_list	the list of atom(s) to look up
the_mol	the molecule id

Definition at line 70 of file atom_remove.c.

test_this_fragment()

int test_this_fragment	(	int	natomes,
		int	fcoord,
		int	fid,
		atom **	atom_list,
		int *	old_id,
		gboolean	remove )

Definition at line 106 of file atom_remove.c.

to_passivate_using_the_objects()

void to_passivate_using_the_objects	(	project *	this_proj,
		atom_search *	asearch )

prepare passivation (delete of an object, then insert of another one at the same location)

Parameters

this_proj	the target project
asearch	the target atom search

Definition at line 650 of file atom_remove.c.

to_remove_this_list_of_objects()

void to_remove_this_list_of_objects	(	project *	this_proj,
		atom_search *	asearch )

prepaer to remove a list of object(s) from a project, one object after another.

Parameters

this_proj	the target project
asearch	the target atom search

Definition at line 580 of file atom_remove.c.

Variable Documentation

atoms_in_frag

int atoms_in_frag

Definition at line 49 of file atom_remove.c.

ats_id

int* ats_id

Definition at line 54 of file atom_remove.c.

ats_in_frag

int* ats_in_frag

Definition at line 53 of file atom_remove.c.

contacts

int* contacts

Definition at line 55 of file atom_remove.c.

migl

int* migl

Definition at line 51 of file atom_remove.c.

molcounter

int molcounter

Definition at line 48 of file atom_remove.c.

neighbors

int** neighbors

Definition at line 56 of file atom_remove.c.

tigl

int* tigl

Definition at line 50 of file atom_remove.c.

tmbs

int tmbs

Definition at line 47 of file atom_remove.c.

togl

int* togl

Definition at line 52 of file atom_remove.c.