reaction.h

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00001 /**********************************************************************
00002 reaction.h - Handle chemical reactions (i.e., lists of reagents and products).
00003 
00004 Copyright (C) 2005 by Chris Morley
00005  
00006 This file is part of the Open Babel project.
00007 For more information, see <http://openbabel.sourceforge.net/>
00008  
00009 This program is free software; you can redistribute it and/or modify
00010 it under the terms of the GNU General Public License as published by
00011 the Free Software Foundation version 2 of the License.
00012  
00013 This program is distributed in the hope that it will be useful,
00014 but WITHOUT ANY WARRANTY; without even the implied warranty of
00015 MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
00016 GNU General Public License for more details.
00017 ***********************************************************************/
00018 
00019 #ifndef OB_REACT_H
00020 #define OB_REACT_H
00021 
00022 #include <vector>
00023 #include <openbabel/mol.h>
00024 
00025 #ifdef USE_BOOST
00026   #include <boost/shared_ptr.hpp>
00027   namespace std{ namespace tr1=::boost; }
00028 #else
00029   #include <tr1/memory>
00030 #endif
00031 
00032 namespace OpenBabel
00033 {
00034 
00041 class OBReaction : public OBBase
00042 {
00043 private:
00044   std::vector<std::tr1::shared_ptr<OBMol> > _reactants;
00045   std::vector<std::tr1::shared_ptr<OBMol> > _products;
00046   std::tr1::shared_ptr<OBMol> _ts; 
00047   std::tr1::shared_ptr<OBMol> _agent; 
00048   std::string _title;
00049   std::string _comment;
00050   bool _reversible;
00051 public:
00052   OBReaction() : _reversible(false)
00053   {}
00054 
00055   int NumReactants() const
00056   { return _reactants.size(); }
00057 
00058   int NumProducts()const
00059   { return _products.size(); }
00060   
00061   void AddReactant(const std::tr1::shared_ptr<OBMol> sp)
00062   { _reactants.push_back(sp); }
00063   
00064   void AddProduct(const std::tr1::shared_ptr<OBMol> sp)
00065   { _products.push_back(sp); }
00066 
00067   void SetTransitionState(const std::tr1::shared_ptr<OBMol> sp)
00068   { _ts = sp; }
00069 
00070   void AddAgent(const std::tr1::shared_ptr<OBMol> sp)
00071   { _agent = sp; }
00072   
00073   std::tr1::shared_ptr<OBMol> GetReactant(const unsigned i)
00074   {
00075     std::tr1::shared_ptr<OBMol> sp;
00076     if(i<_reactants.size())
00077       sp = _reactants[i];
00078     return sp; //returns empty if out of range
00079   }
00080   std::tr1::shared_ptr<OBMol> GetProduct(const unsigned i)
00081   {
00082     std::tr1::shared_ptr<OBMol> sp;
00083     if(i<_products.size())
00084       sp = _products[i];
00085     return sp; //returns empty if out of range
00086   }
00087 
00088   std::tr1::shared_ptr<OBMol> GetTransitionState()const
00089   { return _ts; }
00090 
00091   std::tr1::shared_ptr<OBMol> GetAgent()const
00092   { return _agent; }
00093 
00094   std::string GetTitle()        const { return _title; }
00095   std::string GetComment()      const { return _comment; }
00096   void SetTitle(const std::string& title) { _title=title; }
00097   void SetComment(const std::string& comment) { _comment=comment; }
00098 
00099   bool IsReversible() const       {return _reversible;}
00100   void SetReversible(bool b=true) {_reversible=b;}
00101 
00102   static const char* ClassDescription()
00103   {
00104     return " reactions\n";
00105   }
00106 };
00107 
00108 
00109 } //namespace OpenBabel
00110 #endif
00111
reaction.h

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