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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.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/atom.h>
#include <cstdlib>
#include <stdio.h>
#include <iostream>
#include <openbabel/elements.h>
using namespace std;
using namespace OpenBabel;
int pdbreadfile(int argc, char* argv[])
{
int defaultchoice = 1;
int choice = defaultchoice;
string pdbfile;
if (argc > 1) {
if(sscanf(argv[1], "%d", &choice) != 1) {
printf("Couldn't parse that input as a number\n");
return -1;
}
}
switch(choice) {
case 1:
pdbfile = "00T_ideal.pdb";
break;
case 2:
pdbfile = "00T_nonstandard.pdb";
break;
case 3:
pdbfile = "00T_ideal_het.pdb";
break;
case 4:
pdbfile = "00T_nonstandard_het.pdb";
break;
default:
cout << "Test number " << choice << " does not exist!\n";
return -1;
}
#ifdef FORMATDIR
char env[BUFF_SIZE];
snprintf(env, BUFF_SIZE, "BABEL_LIBDIR=%s", FORMATDIR);
putenv(env);
#endif
cout << "# Unit tests for OBMol \n";
cout << "ok 1\n"; // for loading tests
OBConversion obconv;
if(!obconv.SetInFormat("PDB"))
{
cout << "Bail out! Fail format isn't loaded!" << endl;
return -1;
}
// Test using ReadFile to read from PDB
OpenBabel::OBMol obmol;
if (obconv.ReadFile(&obmol, TESTDATADIR + pdbfile))
cout << "ok 2!" << endl;
else
cout << "not ok 2" << endl;
if (obmol.NumAtoms()==22)
cout << "ok 3!" << endl;
else
cout << "not ok 3" << endl;
if (obmol.GetAtom(10)->GetAtomicNum() == OBElements::Chlorine)
cout << "ok 4!" << endl;
else
cout << "not ok 4" << endl;
if (obmol.GetAtom(6)->GetAtomicNum() == OBElements::Nitrogen)
cout << "ok 5!" << endl;
else
cout << "not ok 5" << endl;
if (obmol.GetAtom(12)->GetAtomicNum() == OBElements::Hydrogen)
cout << "ok 6!" << endl;
else
cout << "not ok 6" << endl;
if (obmol.GetAtom(13)->GetAtomicNum() == OBElements::Hydrogen)
cout << "ok 7!" << endl;
else
cout << "not ok 7" << endl;
if (obmol.GetAtom(14)->GetAtomicNum() == OBElements::Hydrogen)
cout << "ok 8!" << endl;
else
cout << "not ok 8" << 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..6\n";
return 0;
}
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