reactionfacade.h

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/**********************************************************************
reactionfacade.h - A facade class to help interrogate and manipulate
 reactions

Copyright (C) 2018 by Noel M. O'Boyle

This file is part of the Open Babel project.
For more information, see <http://openbabel.org/>

This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation version 2 of the License.

This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
***********************************************************************/

#ifndef OB_REACTIONFACADE_H
#define OB_REACTIONFACADE_H

namespace OpenBabel
{
 class OBMol;
 class OBAtom;
 class OBReactionFacadePrivate;

 enum OBReactionRole {
 NO_REACTIONROLE, 
 REACTANT, 
 AGENT, 
 PRODUCT 
 };
 class OBAPI OBReactionFacade
 {
 public:
 OBReactionFacade(OBMol *mol);
 ~OBReactionFacade();
 void AssignComponentIds(bool wipe = true);
 OBReactionRole GetRole(OBAtom *atom);
 unsigned int GetComponentId(OBAtom *atom);
 void SetRole(OBAtom* atom, OBReactionRole rxnrole);
 void SetComponentId(OBAtom* atom, unsigned int compid);
 bool IsValid();
 void AddComponent(OBMol *mol, OBReactionRole rxnrole);
 void ClearInternalState();
 bool GetComponent(OBMol *mol, OBReactionRole rxnrole, unsigned int num);
 unsigned int NumComponents(OBReactionRole rxnrole);
 bool ReassignComponent(OBReactionRole oldrole, unsigned int num, OBReactionRole newrole);
 private:
 OBReactionFacadePrivate *d;
 };
} // namespace OpenBabel
#endif // OB_REACTIONFACADE_H