AtomFuncs.h

/***********************************************************************
 * The rDock program was developed from 1998 - 2006 by the software team
 * at RiboTargets (subsequently Vernalis (R&D) Ltd).
 * In 2006, the software was licensed to the University of York for
 * maintenance and distribution.
 * In 2012, Vernalis and the University of York agreed to release the
 * program as Open Source software.
 * This version is licensed under GNU-LGPL version 3.0 with support from
 * the University of Barcelona.
 * http://rdock.sourceforge.net/
 ***********************************************************************/
 
// Common functions involving atoms and bonds
 
#ifndef _RBTATOMFUNCS_H_
#define _RBTATOMFUNCS_H_
 
#include "rxdock/Atom.h"
#include "rxdock/Bond.h"
 
namespace rxdock {
 
// DM 31 Oct 2000
// Given a bond, determines if it is in a ring (cutdown version of ToSpin)
bool FindCyclic(BondPtr spBond, AtomList &atomList, BondList &bondList);
 
// DM 4 Dec 1998
// Given a bond, set the selection flags for all atoms which are connected to
// atom 2 of the bond Returns true if bond is in a ring (i.e. if atom 1's flag
// gets set also) DM 8 Feb 2000 - standalone version (formerly only available as
// Model method) WARNING - no check that spBond is actually present in
// bondList, or that atom and bond lists are consistent
bool ToSpin(BondPtr spBond, AtomList &atomList, BondList &bondList);
 
// DM 7 Dec 1998
// Set the atom and bond cyclic flags for all atoms and bonds in the model
// DM 8 Feb 2000 - standalone version (formerly only available as Model
// method)
void SetAtomAndBondCyclicFlags(AtomList &atomList, BondList &bondList);
 
// Find the smallest ring containing the given atom
// Assumes SetAtomAndBondCyclicFlags has already been called
// Note: if the atom is a member of two equally sized rings, only one will be
// returned 30 Oct 2000 - Standalone version
AtomList FindRing(AtomPtr spAtom, BondList &bondList);
 
// 30 Oct 2000 (DM) - Find all rings, standalone version
void FindRings(AtomList &atomList, BondList &bondList, AtomListList &ringList);
 
} // namespace rxdock
 
#endif //_RBTATOMFUNCS_H_