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/**********************************************************************
obmmff94validate.cpp - Validate the MMFF94 implementation
This program assumes that the following files are in the current
working directory:
MMFF94_dative.mol2
MMFF94_opti.log
Both these files are from the MMFF94 validation suite wich can be
found here: http://server.ccl.net/cca/data/MMFF94/
For Each molecule in the .mol2 file the energy is calculated using
the openbabel MMFF94 implementation. The energy values of indivudual
energy terms are also calculated (total bond energy, totral angle
energy, ...). These resulults are compared with values from the
MMFF94_opti.log file. The difference is geven and the relative error.
The atomtypes are also checked, when succesfull, PASSED will be printed.
When an atom has a wrong type, XXXX FAILED XXXX will be printed next
to its type.
Copyright (C) 2006 Tim Vandermeersch
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.
***********************************************************************/
// used to set import/export for Cygwin DLLs
#ifdef WIN32
#define USING_OBDLL
#endif
#include <openbabel/babelconfig.h>
#include <openbabel/base.h>
#include <openbabel/mol.h>
#include <openbabel/forcefield.h>
#include <unistd.h>
using namespace std;
using namespace OpenBabel;
int main(int argc,char **argv)
{
OBForceField* pFF = OBForceField::FindForceField("MMFF94");
pFF->Validate();
// test passed
return 0;
}
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