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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/CONCEPT/classTest.h>
#include <BALLTestConfig.h>
///////////////////////////
#include <BALL/QSAR/ringPerceptionProcessor.h>
#include <BALL/FORMAT/SDFile.h>
#include <BALL/FORMAT/PDBFile.h>
#include <BALL/KERNEL/system.h>
#include <BALL/KERNEL/atom.h>
#include <BALL/KERNEL/bond.h>
#include <BALL/KERNEL/forEach.h>
#include <BALL/KERNEL/molecule.h>
///////////////////////////
START_TEST(RingPerceptionProcessor)
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
using namespace BALL;
SDFile infile(BALL_TEST_DATA_PATH(descriptors_test.sdf));
System S;
infile >> S;
infile.close();
Molecule * molecule;
Size limit = S.countMolecules();
CHECK(RingPerceptionProcessor)
RingPerceptionProcessor rpp;
Size results_atoms[9] = {6, 6, 6, 6, 6, 13, 0, 6, 4};
Size results_bonds[9] = {6, 6, 6, 6, 6, 14, 0, 6, 6};
for (Size i = 0; i != limit; ++i)
{
molecule = S.getMolecule(i);
molecule->apply(rpp);
Size num_ringed = 0;
// atoms
AtomConstIterator a_it = molecule->beginAtom();
for (; a_it != molecule->endAtom(); ++a_it)
{
if (a_it->getProperty("InRing").getBool())
{
++num_ringed;
}
}
TEST_EQUAL(num_ringed, results_atoms[i])
// bonds
num_ringed = 0;
a_it = molecule->beginAtom();
Atom::BondConstIterator b_it = a_it->beginBond();
BALL_FOREACH_BOND(*molecule, a_it, b_it)
{
if (b_it->getProperty("InRing").getBool())
{
++num_ringed;
}
}
TEST_EQUAL(num_ringed, results_bonds[i])
}
RESULT
CHECK(DNA)
// For some reason this does currently not work!
// We found that the number of bonds was always lower than the number of
// atoms in each AtomContainer: thus there could not be any rings.
// HOWEVER: loading the file in BALLView and using "Count items"
// always gave the correct result.
PDBFile pdb(BALL_TEST_DATA_PATH(1BNA.pdb));
System s2;
pdb >> s2;
RingPerceptionProcessor rpp;
vector<vector<Atom*> > rings;
for(AtomContainerIterator mit = s2.beginAtomContainer(); +mit; ++mit)
{
rings.clear();
mit->apply(rpp);
rpp.calculateSSSR(rings, *mit);
}
RESULT
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
END_TEST
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