data_utilities.h

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/**********************************************************************
data_utilities.h - Global data and resource file parsers.

Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
Copyright (C) 2015 by David van der Spoel

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_DATA_UTILITIES_H
#define OB_DATA_UTILITIES_H

#include <openbabel/babelconfig.h>

#include <vector>

namespace OpenBabel {
 class OBMol;

 const double HARTEE_TO_KCALPERMOL = 627.509469;
 const double HARTREE_TO_KJPERMOL = 2625.49962;
 const double KJPERMOL_TO_KCALPERMOL = 1.0/4.184;
 const double RYDBERG_TO_KCALPERMOL = 313.755026;
 const double ELECTRONVOLT_TO_KCALPERMOL = 23.060538;
 
 OBAPI bool extract_thermochemistry(OpenBabel::OBMol &mol,
 bool bVerbose,
 int *Nsymm,
 int Nrotbonds,
 double dbdt,
 double *temperature,
 double *DeltaHf0,
 double *DeltaHfT,
 double *DeltaGfT,
 double *DeltaSfT,
 double *S0T,
 double *CVT,
 double *CPT,
 std::vector<double> &Scomponents,
 double *ZPVE);

}

#endif //DATA_UTILITIES_H