Loading...
Searching...
No Matches
molchrg.h
Go to the documentation of this file.
/**********************************************************************
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
OpenBabel::GasteigerState::a
double a
Definition molchrg.h:50
OpenBabel::GasteigerState::b
double b
Definition molchrg.h:50
OpenBabel::GasteigerState::~GasteigerState
~GasteigerState()
Definition molchrg.h:39
OpenBabel::GasteigerState::c
double c
Definition molchrg.h:50
OpenBabel::GasteigerState::denom
double denom
Definition molchrg.h:51
OpenBabel::GasteigerState::chi
double chi
Definition molchrg.h:52
OpenBabel::GasteigerState::q
double q
Definition molchrg.h:53
OpenBabel::GasteigerState::GasteigerState
GasteigerState()
Definition molchrg.cpp:327
OpenBabel::GasteigerState::SetValues
void SetValues(double _a, double _b, double _c, double _q)
Definition molchrg.h:41
OpenBabel::OBAtom
Atom class.
Definition atom.h:72
OpenBabel::OBGastChrg
Assigns Gasteiger partial charges.
Definition molchrg.h:58
OpenBabel::OBGastChrg::OBGastChrg
OBGastChrg()
Definition molchrg.h:65
OpenBabel::OBMol
Molecule Class.
Definition mol.h:121
OpenBabel
Global namespace for all Open Babel code.
Definition alias.h:23