/usr/include/openbabel-2.0/openbabel/molchrg.h is in libopenbabel-dev 2.3.2+dfsg-1.1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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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 GasteigerState molchrg.h <openbabel/molchrg.h>
//! \brief Helper class for OBGastChrg which stores the Gasteiger states of a given atom
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; //!< vector of internal GasteigerState (for each atom)
void InitialPartialCharges(OBMol &);
bool GasteigerSigmaChi(OBAtom *,double &,double &,double &);
public:
OBGastChrg() {}
~OBGastChrg();
//! Assign partial charges to this OBMol, setting each OBAtom partial charge
bool AssignPartialCharges(OBMol &);
//! Resize the internal GasteigerState vector to match the size of the molecule
void GSVResize(int);
};
}
#define OB_GASTEIGER_DENOM 20.02
#define OB_GASTEIGER_DAMP 0.5
#define OB_GASTEIGER_ITERS 6
#endif // OB_MOLCHRG_H
//! \file molchrg.h
//! \brief Assign Gasteiger partial charges.
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