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Viewing changes to src/molchrg.h

Committer: Bazaar Package Importer
Author(s): Michael Banck
Date: 2002-02-01 01:19:44 UTC
Revision ID: james.westby@ubuntu.com-20020201011944-4a9guzcsnpezzawx

Tags: upstream-1.99

Import upstream version 1.99

files added:

AUTHORS

COPYING

ChangeLog

INSTALL

Makefile.in

README

THANKS

config.guess

config.sub

configure

configure.in

doc/FAQ

doc/Migration

doc/Primer.html

doc/babel.1

install-sh

ltconfig

ltmain.sh

missing

mkinstalldirs

src/Makefile

src/Makefile.in

src/StdAfx.cpp

src/StdAfx.h

src/Vector.cpp

src/Vector.h

src/alchemy.cpp

src/amber.cpp

src/aromatic.h

src/aromatic.txt

src/atom.cpp

src/atomtyp.h

src/atomtyp.txt

src/balst.cpp

src/base.cpp

src/base.h

src/bgf.cpp

src/bin2hex.pl

src/binary.cpp

src/binary.h

src/binary_io.cpp

src/binary_io.h

src/bitgrid.cpp

src/bitgrid.h

src/bitvec.cpp

src/bitvec.h

src/bond.cpp

src/box.cpp

src/c3d.cpp

src/cacao.cpp

src/cache.cpp

src/car.cpp

src/ccc.cpp

src/chains.cpp

src/chains.h

src/chdrw.cpp

src/chiral.cpp

src/chiral.h

src/commandline.cpp

src/commandline.h

src/csr.cpp

src/cssr.cpp

src/ctransform.cpp

src/ctransform.h

src/cwrap.cpp

src/cwrap.h

src/data.cpp

src/data.h

src/dmol.cpp

src/element.h

src/element.txt

src/extable.h

src/extable.txt

src/feat.cpp

src/fh.cpp

src/fileformat.cpp

src/fileformat.h

src/gamess.cpp

src/gaussian.cpp

src/generic.cpp

src/generic.h

src/ghemical.cpp

src/grid.cpp

src/grid.h

src/gromos96.cpp

src/hin.cpp

src/jaguar.cpp

src/main.cpp

src/matrix.cpp

src/matrix.h

src/mdl.cpp

src/mmod.cpp

src/mol.cpp

src/mol.h

src/mol2.cpp

src/molchrg.cpp

src/molchrg.h

src/molvector.cpp

src/molvector.h

src/mopac.cpp

src/mpqc.cpp

src/nwchem.cpp

src/obifstream.h

src/oblib.dsp

src/oblib.dsw

src/obutil.cpp

src/obutil.h

src/parsmart.cpp

src/parsmart.h

src/parsmi.cpp

src/patty.cpp

src/patty.h

src/pdb.cpp

src/phmodel.cpp

src/phmodel.h

src/phmodel.txt

src/phmodeldata.h

src/qchem.cpp

src/quat.c

src/rand.cpp

src/report.cpp

src/resdata.h

src/resdata.txt

src/ring.cpp

src/ring.h

src/rotor.cpp

src/rotor.h

src/smarts.cpp

src/smarts.h

src/smi.cpp

src/smi.h

src/tinker.cpp

src/tokenst.cpp

src/typer.cpp

src/typer.h

src/types.h

src/types.txt

src/unichem.cpp

src/version.h.in

src/xed.cpp

src/xyz.cpp

stamp-h.in

stamp.h

test

test/Makefile

test/Makefile.in

test/attype.00.smi

test/main.cpp

test/ringresults.txt

test/ringtest.cpp

test/smartsresults.txt

test/smartstest.cpp

test/smartstest.txt

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src/molchrg.h

/**********************************************************************

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 __MOLCHRG_H

#define __MOLCHRG_H

namespace OpenBabel {

class GasteigerState;

class OBGastChrg

{

vector <GasteigerState*> _gsv;

void InitialPartialCharges(OBMol &);

bool GasteigerSigmaChi(OBAtom *,float &,float &,float &);

public:

OBGastChrg(){}

~OBGastChrg();

bool AssignPartialCharges(OBMol &);

void GSVResize(int);

};

class GasteigerState

{

//helper class for OBGastChrg

public:

GasteigerState();

~GasteigerState() {}

void SetValues(float _a,float _b,float _c,float _q)

{a = _a;b = _b;c = _c;denom=a+b+c;q = _q;}

float a, b, c;

float denom;

float chi;

float q;

};

}

#define MX_GASTEIGER_DENOM 20.02

#define MX_GASTEIGER_DAMP 0.5

#define MX_GASTEIGER_ITERS 6

#endif //__MOLCHRG_H

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