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/**********************************************************************
obconformer.cpp - Run a Monte Carlo conformer search for a molecule
Copyright (C) 2005-2007 Geoffrey R. Hutchison
This file is part of the Open Babel project.
For more information, see <http://openbabel.sourceforge.net/>
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/mol.h>
#include <openbabel/obconversion.h>
#include <openbabel/rotamer.h>
#include <openbabel/rotor.h>
#include <openbabel/obutil.h>
#include <openbabel/forcefield.h>
#include <stdio.h>
#include <iostream>
#include <fstream>
using namespace std;
using namespace OpenBabel;
OBRotorList rl;
OBRandom generator;
int main(int argc,char *argv[])
{
if (argc != 4)
{
cout << "Usage: obconformer NSteps GeomSteps <file>" << endl;
return(-1);
}
int weightSteps, geomSteps;
weightSteps = atoi(argv[1]);
geomSteps = atoi(argv[2]);
ifstream ifs(argv[3]);
if (!ifs)
{
cerr << "Error! Cannot read input file!" << endl;
return(-1);
}
OBConversion conv(&ifs, &cout);
OBFormat* pFormat;
pFormat = conv.FormatFromExt(argv[3]);
if ( pFormat == NULL )
{
cerr << "Error! Cannot read file format!" << endl;
return(-1);
}
// Finally, we can do some work!
OBMol mol;
if (! conv.SetInAndOutFormats(pFormat, pFormat))
{
cerr << "Error! File format isn't loaded" << endl;
return (-1);
}
OBForceField *pFF = OBForceField::FindForceField("MMFF94");
pFF->SetLogFile(&cerr);
pFF->SetLogLevel(OBFF_LOGLVL_LOW);
while(ifs.peek() != EOF && ifs.good())
{
mol.Clear();
conv.Read(&mol);
pFF->Setup(mol);
pFF->WeightedRotorSearch(weightSteps, geomSteps);
pFF->ConjugateGradients(geomSteps); // final cleanup
pFF->UpdateCoordinates(mol);
conv.Write(&mol);
} // while reading molecules
return(0);
}
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