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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 <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 = NULL;
if (argc != 2) {
cerr << " Usage: " << program_name << " <input file>\n";
exit(-1);
}
else {
FileIn = argv[1];
}
// Find Input filetype
OBConversion conv;
OBFormat *inFormat = conv.FormatFromExt(FileIn);
if (!inFormat || !conv.SetInFormat(inFormat)) {
cerr << program_name << ": cannot read input format!" << endl;
exit (-1);
}
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
mol.Center();
mol.ToInertialFrame();
pg.Setup(&mol);
cout << "Point Group: " << pg.IdentifyPointGroup() << endl;
} // end for loop
return(1);
}
///////////////////////////////////////////////////////////////////////////////
//! \return the number of size of the set of smallest rings (SSSR)
int nrings(OBMol &mol)
{
int nr;
vector<OBRing*> vr;
vr = mol.GetSSSR();
nr = vr.size();
return (nr);
}
//! \return the sequence of residues ordered by chain
string sequence(OBMol &mol)
{
unsigned int currentChain = 0;
string residueSequence;
FOR_RESIDUES_OF_MOL(r, mol)
{
if (r->GetName().find("HOH") != string::npos)
continue;
if (r->GetChainNum() != currentChain) {
if (residueSequence.size() != 0) { // remove the trailing "-"
residueSequence.erase(residueSequence.size() - 1);
residueSequence += ", "; // separate different chains
}
currentChain = r->GetChainNum();
}
residueSequence += r->GetName();
residueSequence += "-";
}
if (residueSequence.size() != 0) // remove the trailing "-"
residueSequence.erase(residueSequence.size() - 1);
return residueSequence;
}
/* obprop man page*/
/** \page obprop print standard molecular properties
*
* \n
* \par SYNOPSIS
*
* \b obprop \<filename\>
*
* \par DESCRIPTION
*
* The obprop program is a tool to print a set of standard molecular properties
* for all molecules in a file. It also serves as example code for using the
* Open Babel library (libopenbabel).
*
* \par EXAMPLES
*
* obprop pyridines.sdf
*
* \par AUTHORS
*
* The obprop program was contributed by \b Fabien \b Fontaine.
*
* Open Babel is currently maintained by \b Geoff \b Hutchison, \b Chris \b Morley and \b Michael \b Banck.
*
* For more contributors to Open Babel, see http://openbabel.org/THANKS.shtml
*
* \par COPYRIGHT
* Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
* Some portions Copyright (C) 2001-2005 by Geoffrey R. Hutchison \n \n
* 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.\n \n
* 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.
*
* \par SEE ALSO
* The web pages for Open Babel can be found at: http://openbabel.org/ \n
**/
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