molchrg.h

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/**********************************************************************
molchrg.h - Assign Gasteiger partial charges.

Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
Some portions Copyright (C) 2001-2005 by Geoffrey R. Hutchison

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_MOLCHRG_H
#define OB_MOLCHRG_H

#include <openbabel/babelconfig.h>
#include <vector>

namespace OpenBabel
{

 // Foward declarations
 class OBMol;
 class OBAtom;

class OBAPI GasteigerState
{
public:
 GasteigerState();
 ~GasteigerState() {}

 void SetValues(double _a,double _b,double _c,double _q)
 {
 a = _a;
 b = _b;
 c = _c;
 denom=a+b+c;
 q = _q;
 }

 double a, b, c;
 double denom;
 double chi;
 double q;
};

// class introduction in molchrg.cpp
class OBAPI OBGastChrg
{
 std::vector <GasteigerState*> _gsv; 

 void InitialPartialCharges(OBMol &);
 bool GasteigerSigmaChi(OBAtom *,double &,double &,double &);

public:
 OBGastChrg() {}
 ~OBGastChrg();

 bool AssignPartialCharges(OBMol &);
 void GSVResize(int);
};

}

#define OB_GASTEIGER_DENOM 20.02
#define OB_GASTEIGER_DAMP 0.5
#define OB_GASTEIGER_ITERS 6

#endif // OB_MOLCHRG_H