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/**********************************************************************
mol.cpp - Unit tests for Open Babel OBMol class
Copyright (C) 2005-2006 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 <stdio.h>
#include <iostream>
using namespace std;
using namespace OpenBabel;
string cmlfile = "../cmltest/cs2a.cml";
string cmlfile_multi = "3d.head.2.cml";
int main(int argc,char *argv[])
{
// turn off slow sync with C-style output (we don't use it anyway).
std::ios::sync_with_stdio(false);
if (argc != 1)
{
cout << "Usage: mol" << endl;
cout << " Unit tests for OBMol " << endl;
return(-1);
}
cout << "# Unit tests for OBMol \n";
cout << "ok 1\n"; // for loading tests
OBConversion obconv_first;
if(!obconv_first.SetInFormat("CML"))
{
cout << "Bail out! Fail format isn't loaded!" << endl;
return -1;
}
// Test using ReadFile to read from CML
OpenBabel::OBMol obmol_first;
if (obconv_first.ReadFile(&obmol_first, TESTDATADIR + cmlfile))
cout << "ok 2!" << endl;
else
cout << "not ok 2" << endl;
OBConversion obconv;
if(!obconv.SetInFormat("CML"))
{
cout << "Bail out! Fail format isn't loaded!" << endl;
return -1;
}
// Test using ReadFile to read from multimol CML
OpenBabel::OBMol obmol;
if (obconv.ReadFile(&obmol, TESTDATADIR + cmlfile_multi))
cout << "ok 3!" << endl;
else
cout << "not ok 3" << endl;
// Test reading the second and final molecule using Read
if (obconv.Read(&obmol))
cout << "ok 4!" << endl;
else
cout << "not ok 4" << endl;
if (obmol.NumAtoms()==28)
cout << "ok 5!" << endl;
else
cout << "not ok 5" << endl;
// Test that there are no remaining molecules
// (this test fails on Linux)
// if (!obconv.Read(&obmol))
// cout << "ok 6!" << endl;
// else
// cout << "not ok 6" << endl;
// the total number of tests for "prove"
// update when you add more tests!
cout << "1..5\n";
return 0;
}
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