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/********************************************************************** |
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molchrg.h - Assign Gasteiger partial charges. |
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|
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Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc. |
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Some portions Copyright (C) 2001-2005 by Geoffrey R. Hutchison |
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|
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This file is part of the Open Babel project. |
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For more information, see <http://openbabel.sourceforge.net/> |
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|
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This program is free software; you can redistribute it and/or modify |
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it under the terms of the GNU General Public License as published by |
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the Free Software Foundation version 2 of the License. |
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|
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This program is distributed in the hope that it will be useful, |
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but WITHOUT ANY WARRANTY; without even the implied warranty of |
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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GNU General Public License for more details. |
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***********************************************************************/ |
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|
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#ifndef OB_MOLCHRG_H |
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#define OB_MOLCHRG_H |
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|
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namespace OpenBabel |
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{ |
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|
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class GasteigerState; |
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|
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// class introduction in molchrg.cpp |
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class OBAPI OBGastChrg |
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{ |
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std::vector <GasteigerState*> _gsv; |
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void InitialPartialCharges(OBMol &); |
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bool GasteigerSigmaChi(OBAtom *,double &,double &,double &); |
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public: |
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OBGastChrg() |
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{} |
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~OBGastChrg(); |
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bool AssignPartialCharges(OBMol &); |
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void GSVResize(int); |
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}; |
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|
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//! Helper class for OBGastChrg which stores the Gasteiger states of a given atom |
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class OBAPI GasteigerState |
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{ |
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public: |
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GasteigerState(); |
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~GasteigerState() |
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{} |
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void SetValues(double _a,double _b,double _c,double _q) |
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{ |
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a = _a; |
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b = _b; |
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c = _c; |
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denom=a+b+c; |
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q = _q; |
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} |
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double a, b, c; |
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double denom; |
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double chi; |
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double q; |
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}; |
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|
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} |
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|
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#define OB_GASTEIGER_DENOM 20.02 |
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#define OB_GASTEIGER_DAMP 0.5 |
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#define OB_GASTEIGER_ITERS 6 |
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|
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#endif // OB_MOLCHRG_H |
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|
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//! \file molchrg.h |
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//! \brief Assign Gasteiger partial charges. |
