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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
OpenBabel::OBMol
Molecule Class.
Definition mol.h:121
OpenBabel
Global namespace for all Open Babel code.
Definition alias.h:23
OpenBabel::KJPERMOL_TO_KCALPERMOL
const double KJPERMOL_TO_KCALPERMOL
Definition data_utilities.h:32
OpenBabel::extract_thermochemistry
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)
Convenience function to extract thermochemistry from a molecule structure.
Definition data_utilities.cpp:35
OpenBabel::ELECTRONVOLT_TO_KCALPERMOL
const double ELECTRONVOLT_TO_KCALPERMOL
Definition data_utilities.h:34
OpenBabel::RYDBERG_TO_KCALPERMOL
const double RYDBERG_TO_KCALPERMOL
Definition data_utilities.h:33
OpenBabel::HARTEE_TO_KCALPERMOL
const double HARTEE_TO_KCALPERMOL
Definition data_utilities.h:30
OpenBabel::HARTREE_TO_KJPERMOL
const double HARTREE_TO_KJPERMOL
Definition data_utilities.h:31