molchrg.h

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00001 /**********************************************************************
00002 molchrg.h - Assign Gasteiger partial charges.
00003  
00004 Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
00005 Some portions Copyright (C) 2001-2005 by Geoffrey R. Hutchison
00006  
00007 This file is part of the Open Babel project.
00008 For more information, see <http://openbabel.sourceforge.net/>
00009  
00010 This program is free software; you can redistribute it and/or modify
00011 it under the terms of the GNU General Public License as published by
00012 the Free Software Foundation version 2 of the License.
00013  
00014 This program is distributed in the hope that it will be useful,
00015 but WITHOUT ANY WARRANTY; without even the implied warranty of
00016 MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
00017 GNU General Public License for more details.
00018 ***********************************************************************/
00019 
00020 #ifndef OB_MOLCHRG_H
00021 #define OB_MOLCHRG_H
00022 
00023 #include <openbabel/babelconfig.h>
00024 #include <vector>
00025 
00026 namespace OpenBabel
00027 {
00028 
00029   // Foward declarations
00030   class OBMol;
00031   class OBAtom;
00032 
00035 class OBAPI GasteigerState
00036 {
00037 public:
00038     GasteigerState();
00039     ~GasteigerState() {}
00040 
00041     void SetValues(double _a,double _b,double _c,double _q)
00042     {
00043         a = _a;
00044         b = _b;
00045         c = _c;
00046         denom=a+b+c;
00047         q = _q;
00048     }
00049 
00050     double a, b, c;
00051     double denom;
00052     double chi;
00053     double q;
00054 };
00055 
00056 // class introduction in molchrg.cpp
00057 class OBAPI OBGastChrg
00058 {
00059   std::vector <GasteigerState*> _gsv; 
00060 
00061     void InitialPartialCharges(OBMol &);
00062     bool GasteigerSigmaChi(OBAtom *,double &,double &,double &);
00063 
00064 public:
00065     OBGastChrg()    {}
00066     ~OBGastChrg();
00067 
00069     bool AssignPartialCharges(OBMol &);
00071     void GSVResize(int);
00072 };
00073 
00074 }
00075 
00076 #define OB_GASTEIGER_DENOM  20.02
00077 #define OB_GASTEIGER_DAMP   0.5
00078 #define OB_GASTEIGER_ITERS  6
00079 
00080 #endif // OB_MOLCHRG_H
00081