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