reaction.h

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/**********************************************************************
reaction.h - Handle chemical reactions (i.e., lists of reagents and products).

Copyright (C) 2005 by Chris Morley

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_REACT_H
#define OB_REACT_H

#include <vector>
#include <openbabel/shared_ptr.h>
#include <openbabel/base.h>


namespace OpenBabel
{
  class OBMol;

class OBReaction : public OBBase
{
private:
  std::vector<obsharedptr<OBMol> > _reactants;
  std::vector<obsharedptr<OBMol> > _products;
  std::vector<obsharedptr<OBMol> > _agents;
  obsharedptr<OBMol> _ts;
  std::string _title;
  std::string _comment;
  bool _reversible;
public:
  OBReaction() : _reversible(false)
  {}

  int NumReactants() const
  { return static_cast<int> (_reactants.size()); }

  int NumProducts()const
  { return static_cast<int> (_products.size()); }

  int NumAgents() const
  {
    return static_cast<int> (_agents.size());
  }

  void AddReactant(const obsharedptr<OBMol> sp)
  { _reactants.push_back(sp); }

  void AddProduct(const obsharedptr<OBMol> sp)
  { _products.push_back(sp); }

  void SetTransitionState(const obsharedptr<OBMol> sp)
  { _ts = sp; }

  void AddAgent(const obsharedptr<OBMol> sp)
  { _agents.push_back(sp); }

  obsharedptr<OBMol> GetReactant(const unsigned i)
  {
    obsharedptr<OBMol> sp;
    if(i<_reactants.size())
      sp = _reactants[i];
    return sp; //returns empty if out of range
  }
  obsharedptr<OBMol> GetProduct(const unsigned i)
  {
    obsharedptr<OBMol> sp;
    if(i<_products.size())
      sp = _products[i];
    return sp; //returns empty if out of range
  }
  obsharedptr<OBMol> GetAgent(const unsigned i)
  {
    obsharedptr<OBMol> sp;
    if (i<_agents.size())
      sp = _agents[i];
    return sp; //returns empty if out of range
  }

  obsharedptr<OBMol> GetTransitionState()const
  { return _ts; }

  std::string GetTitle()        const { return _title; }
  std::string GetComment()      const { return _comment; }
  void SetTitle(const std::string& title) { _title=title; }
  void SetComment(const std::string& comment) { _comment=comment; }

  bool IsReversible() const       {return _reversible;}
  void SetReversible(bool b=true) {_reversible=b;}

  static const char* ClassDescription()
  {
    return " reactions\n";
  }

  bool Clear()
  {
    _reactants.clear();
    _products.clear();
    _agents.clear();
    _ts.reset();
    _title.clear();
    _comment.clear();
    _reversible = false;
    return true;
  }
};


} //namespace OpenBabel
#endif