/usr/include/openbabel-2.0/openbabel/reaction.h is in libopenbabel-dev 2.3.2+dfsg-2.2build1.
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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/mol.h>
namespace OpenBabel
{
//!\brief Used to store chemical reactions (i.e., reactants -> products)
//!
//! Reactants and products stored as smart pointers to molecules stored elsewhere.
//!
//! For performing actual reaction transformations (i.e., deleting atoms,
//! changing bonds, etc.) use the OBChemTsfm class.
class OBReaction : public OBBase
{
private:
std::vector<shared_ptr<OBMol> > _reactants;
std::vector<shared_ptr<OBMol> > _products;
shared_ptr<OBMol> _ts;
shared_ptr<OBMol> _agent;
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()); }
void AddReactant(const shared_ptr<OBMol> sp)
{ _reactants.push_back(sp); }
void AddProduct(const shared_ptr<OBMol> sp)
{ _products.push_back(sp); }
void SetTransitionState(const shared_ptr<OBMol> sp)
{ _ts = sp; }
void AddAgent(const shared_ptr<OBMol> sp)
{ _agent = sp; }
shared_ptr<OBMol> GetReactant(const unsigned i)
{
shared_ptr<OBMol> sp;
if(i<_reactants.size())
sp = _reactants[i];
return sp; //returns empty if out of range
}
shared_ptr<OBMol> GetProduct(const unsigned i)
{
shared_ptr<OBMol> sp;
if(i<_products.size())
sp = _products[i];
return sp; //returns empty if out of range
}
shared_ptr<OBMol> GetTransitionState()const
{ return _ts; }
shared_ptr<OBMol> GetAgent()const
{ return _agent; }
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();
_ts.reset();
_agent.reset();
_title.clear();
_comment.clear();
_reversible = false;
return true;
}
};
} //namespace OpenBabel
#endif
//! \file reaction.h
//! \brief Handle chemical reactions (i.e., lists of reagents and products).
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