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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/CONCEPT/classTest.h>
#include <BALLTestConfig.h>
///////////////////////////
#include <BALL/QSAR/partialChargeBase.h>
#include <BALL/FORMAT/SDFile.h>
#include <BALL/KERNEL/system.h>
#include <BALL/KERNEL/molecule.h>
///////////////////////////
START_TEST(PartialChargeBase)
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
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(PartialChargeBase)
PartialChargeBase pcb;
S.apply(pcb);
for (Size i=0;i!=limit;++i)
{
molecule = S.getMolecule(i);
TEST_EQUAL(molecule->hasProperty("TotalPositivePartialCharge"), true);
TEST_EQUAL(molecule->hasProperty("TotalNegativePartialCharge"), true);
TEST_EQUAL(molecule->hasProperty("RelPositivePartialCharge"), true);
TEST_EQUAL(molecule->hasProperty("RelNegativePartialCharge"), true);
}
RESULT
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
END_TEST
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