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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.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/forcefield.h>
#include <openbabel/mol.h>
#include <openbabel/obconversion.h>
#include <openbabel/obutil.h>
#include <openbabel/rotamer.h>
#include <openbabel/rotor.h>
#include <fstream>
#include <iostream>
using namespace std;
using namespace OpenBabel;
int main(int argc, char* argv[]) {
if (argc != 4 && argc != 5) {
cout << "Usage: obconformer NSteps GeomSteps <file> [forcefield]" << endl;
return (-1);
}
const int weightSteps = atoi(argv[1]);
const int 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 = conv.FormatFromExt(argv[3]);
if (!pFormat) {
cerr << "Error! Cannot read file format!" << endl;
return -1;
}
if (!conv.SetInAndOutFormats(pFormat, pFormat)) {
cerr << "Error! File format isn't loaded" << endl;
return -1;
}
// use this if a user doesn't specify forcefield
const string default_forcefield = "MMFF94";
// use this if a user doesn't specify forcefield and MMFF94 parameters are not found
const string fallback_forcefield = "UFF";
const bool is_forcefield_supplied = argc == 5;
const string forcefield = is_forcefield_supplied ? argv[4] : default_forcefield;
OBForceField* pFF = OBForceField::FindForceField(forcefield);
if (!pFF) {
cerr << "Error! Cannot find forcefield '" << forcefield << "'" << endl;
return -1;
}
pFF->SetLogFile(&cerr);
pFF->SetLogLevel(OBFF_LOGLVL_LOW);
OBMol mol;
while (ifs.peek() != EOF && ifs.good()) {
mol.Clear();
conv.Read(&mol);
if (pFF->Setup(mol)) {
pFF->WeightedRotorSearch(weightSteps, geomSteps);
pFF->ConjugateGradients(geomSteps); // final cleanup
pFF->UpdateCoordinates(mol);
conv.Write(&mol);
} else {
cerr << "Error! Cannot set up force field." << endl;
if (is_forcefield_supplied) {
return 1;
}
pFF = OBForceField::FindForceField(fallback_forcefield);
assert(pFF);
cerr << "Force field is switched to " << fallback_forcefield << '.' << endl;
if (!pFF->Setup(mol)) {
cerr << "Error! Cannot set up force field." << endl;
return 1;
}
pFF->WeightedRotorSearch(weightSteps, geomSteps);
pFF->ConjugateGradients(geomSteps); // final cleanup
pFF->UpdateCoordinates(mol);
conv.Write(&mol);
pFF = OBForceField::FindForceField(forcefield); // switch back to MMFF94
}
} // while reading molecules
return 0;
}
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