reaction.h

Go to the documentation of this file.

/**********************************************************************
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