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59 lines
1.9 KiB
C++
59 lines
1.9 KiB
C++
/**********************************************************************
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obmmff94validate.cpp - Validate the MMFF94 implementation
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This program assumes that the following files are in the current
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working directory:
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MMFF94_dative.mol2
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MMFF94_opti.log
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Both these files are from the MMFF94 validation suite wich can be
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found here: http://server.ccl.net/cca/data/MMFF94/
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For Each molecule in the .mol2 file the energy is calculated using
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the openbabel MMFF94 implementation. The energy values of indivudual
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energy terms are also calculated (total bond energy, totral angle
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energy, ...). These resulults are compared with values from the
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MMFF94_opti.log file. The difference is geven and the relative error.
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The atomtypes are also checked, when succesfull, PASSED will be printed.
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When an atom has a wrong type, XXXX FAILED XXXX will be printed next
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to its type.
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Copyright (C) 2006 Tim Vandermeersch
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This file is part of the Open Babel project.
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For more information, see <http://openbabel.org/>
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This program is free software; you can redistribute it and/or modify
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it under the terms of the GNU General Public License as published by
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the Free Software Foundation version 2 of the License.
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This program is distributed in the hope that it will be useful,
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but WITHOUT ANY WARRANTY; without even the implied warranty of
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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GNU General Public License for more details.
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***********************************************************************/
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// used to set import/export for Cygwin DLLs
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#ifdef WIN32
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#define USING_OBDLL
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#endif
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#include <openbabel/babelconfig.h>
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#include <openbabel/base.h>
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#include <openbabel/mol.h>
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#include <openbabel/forcefield.h>
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#include <unistd.h>
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using namespace std;
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using namespace OpenBabel;
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int main(int argc,char **argv)
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{
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OBForceField* pFF = OBForceField::FindForceField("MMFF94");
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pFF->Validate();
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// test passed
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return 0;
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}
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