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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/CONCEPT/classTest.h>
#include <BALLTestConfig.h>
///////////////////////////
#include <BALL/QSAR/partialChargeProcessor.h>
#include <BALL/FORMAT/SDFile.h>
#include <BALL/KERNEL/system.h>
#include <BALL/KERNEL/molecule.h>
///////////////////////////
START_TEST(PartialChargeProcessor)
/////////////////////////////////////////////////////////////
// tests only if the partial charge processor
// creates the PEOEPartialCharge proeprty
// no numerical correctness is tested
/////////////////////////////////////////////////////////////
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(PartialChargeProcessor)
PartialChargeProcessor pcp;
S.apply(pcp);
for (Size i=0;i!=limit;++i)
{
molecule = S.getMolecule(i);
AtomConstIterator a_it = molecule->beginAtom();
for (;a_it!=molecule->endAtom();++a_it)
{
TEST_EQUAL(a_it->hasProperty("PEOEPartialCharge"), true)
}
}
RESULT
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
END_TEST
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