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/**********************************************************************
obsym - 3D Point Group Symmetry
Copyright (C) 2007 Geoffrey R. Hutchison
Based on code (C) 1996,2003 by S. Patchkovskii
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 <cstdlib>
#include <openbabel/babelconfig.h>
#include <openbabel/mol.h>
#include <openbabel/obconversion.h>
#include <openbabel/pointgroup.h>
#ifndef _MSC_VER
#include <unistd.h>
#endif
using namespace std;
using namespace OpenBabel;
int main(int argc,char **argv)
{
char *program_name= argv[0];
int c;
char *FileIn = nullptr;
if (argc != 2) {
cerr << " Usage: " << program_name << " <input file>\n";
exit(-1);
}
else {
FileIn = argv[1];
}
// Find Input filetype
OBConversion conv(&cin, &cout);
OBFormat *inFormat = conv.FormatFromExt(FileIn);
if (!inFormat || !conv.SetInFormat(inFormat)) {
cerr << program_name << ": cannot read input format!" << endl;
exit (-1);
}
// If we can't also use this for an output format, use XYZ
if (!conv.SetOutFormat(inFormat))
conv.SetOutFormat(conv.FindFormat("xyz"));
ifstream ifs;
// Read the file
ifs.open(FileIn);
if (!ifs) {
cerr << program_name << ": cannot read input file!" << endl;
exit (-1);
}
OBMol mol;
OBPointGroup pg;
for (c = 1;; ++c)
{
mol.Clear();
conv.Read(&mol, &ifs);
if (mol.Empty())
break;
// not needed by OBPointGroup, but useful for external programs
pg.Setup(&mol);
cerr << "Point Group: " << pg.IdentifyPointGroup() << endl;
pg.Symmetrize(&mol);
conv.Write(&mol, &cout);
} // end for loop
return(0);
}
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