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/**********************************************************************
iterators.cpp - tests for iterators
This file is part of the Open Babel project.
For more information, see <http://openbabel.org/>
Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
Some portions Copyright (C) 2001-2005 Geoffrey R. Hutchison
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 <fstream>
#include <openbabel/mol.h>
#include <openbabel/obiter.h>
#include <openbabel/obconversion.h>
#include <openbabel/obutil.h>
using namespace std;
using namespace OpenBabel;
#ifdef TESTDATADIR
string jtestdatadir = TESTDATADIR;
string jsmilestypes_file = jtestdatadir + "attype.00.smi";
#else
string jsmilestypes_file = "attype.00.smi";
#endif
int iterators(int argc, char* argv[])
{
int defaultchoice = 1;
int choice = defaultchoice;
if (argc > 1) {
if(sscanf(argv[1], "%d", &choice) != 1) {
printf("Couldn't parse that input as a number\n");
return -1;
}
}
// Define location of file formats for testing
#ifdef FORMATDIR
char env[BUFF_SIZE];
snprintf(env, BUFF_SIZE, "BABEL_LIBDIR=%s", FORMATDIR);
putenv(env);
#endif
cout << endl << "# Testing iterators... \n";
std::ifstream mifs;
if (!SafeOpen(mifs, jsmilestypes_file.c_str()))
{
cout << "Bail out! Cannot read test data " << jsmilestypes_file << endl;
return -1; // test failed
}
OBConversion conv(&mifs, &cout);
if (! conv.SetInAndOutFormats("SMI","SMI"))
{
cout << "Bail out! SMILES format is not loaded" << endl;
return -1;
}
OBMol mol;
unsigned int currentTest = 0;
unsigned int counter = 0;
// run through atom and bond iterators
while(mifs.peek() != EOF && mifs.good())
{
mol.Clear();
conv.Read(&mol);
if (mol.Empty())
continue;
counter = 0;
FOR_ATOMS_OF_MOL(atom, mol)
++counter;
if (counter != mol.NumAtoms())
cout << "not ok " << ++currentTest
<< " # atom iterator failed: expected " << mol.NumAtoms()
<< " but found " << counter << '\n';
else
cout << "ok " << ++currentTest << '\n';
counter = 0;
FOR_DFS_OF_MOL(atom, mol)
++counter;
if (counter != mol.NumAtoms())
cout << "not ok " << ++currentTest
<< " # depth-first atom iterator failed: expected "
<< mol.NumAtoms() << " but found " << counter << '\n';
else
cout << "ok " << ++currentTest << '\n';
counter = 0;
FOR_BFS_OF_MOL(atom, mol)
++counter;
if (counter != mol.NumAtoms())
cout << "not ok " << ++currentTest
<< " # breadth-first atom iterator failed: expected "
<< mol.NumAtoms() << " but found " << counter << '\n';
else
cout << "ok " << ++currentTest << '\n';
counter = 0;
FOR_BONDS_OF_MOL(bond, mol)
++counter;
if (counter != mol.NumBonds())
cout << "not ok " << ++currentTest
<< " # bond iterator failed: expected " << mol.NumBonds()
<< " but found " << counter << '\n';
else
cout << "ok " << ++currentTest << '\n';
// test ring iterators: PR#2815025
counter = 0;
OBRing *prevRing = 0;
if (mol.GetSSSR().size() != 0) {
FOR_RINGS_OF_MOL(ring, mol) {
if (prevRing != 0 && &*ring == prevRing) {
break; // OOPS, same ring in a row?!
}
prevRing = &*ring;
++counter;
}
if (counter != mol.GetSSSR().size()) // number of rings
cout << "not ok " << ++currentTest
<< " # ring iterator failed: expected " << mol.GetSSSR().size()
<< " but found " << counter << '\n';
else
cout << "ok " << ++currentTest << '\n';
} // if (have rings)
}
// output the number of tests run
cout << "1.." << currentTest << endl;
// Passed Test
return 0;
}
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