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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/CONCEPT/classTest.h>
#include <BALLTestConfig.h>
///////////////////////////
#include <BALL/QSAR/partialChargeDescriptors.h>
#include <BALL/FORMAT/SDFile.h>
#include <BALL/FORMAT/HINFile.h>
#include <BALL/KERNEL/system.h>
#include <BALL/KERNEL/molecule.h>
#include <BALL/KERNEL/PTE.h>
///////////////////////////
START_TEST(SimpleDescriptors)
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
using namespace BALL;
SDFile infile(BALL_TEST_DATA_PATH(descriptors_test.sdf));
System S;
infile >> S;
Molecule * molecule;
Size limit = S.countMolecules();
///////////////////////
CHECK(TotalPositivePartialCharge)
TotalPositivePartialCharge tppc;
S.apply(tppc);
PRECISION(0.0001)
double results[] = {0.318341, 0.370549, 0.426301, 0.435711, 1.42026, 1.64172, 0.190191, 0.32429, 0};
for (Size i=0;i!=limit;++i)
{
molecule = S.getMolecule(i);
TEST_EQUAL(molecule->hasProperty("TotalPositivePartialCharge"), true);
if (molecule->hasProperty("TotalPositivePartialCharge"))
{
double value = molecule->getProperty("TotalPositivePartialCharge").getDouble();
TEST_REAL_EQUAL(value, results[i]);
}
}
RESULT
///////////////////////////////////
CHECK(TotalNegativePartialCharge)
TotalNegativePartialCharge tnpc;
S.apply(tnpc);
PRECISION(0.0001)
double results[] = {-0.318341, -0.370549, -0.426301, -0.435711, -1.42026, -1.64172, -0.190191, -0.32429, 0};
for (Size i=0;i!=limit;++i)
{
molecule = S.getMolecule(i);
TEST_EQUAL(molecule->hasProperty("TotalNegativePartialCharge"), true);
if (molecule->hasProperty("TotalNegativePartialCharge"))
{
double value = molecule->getProperty("TotalNegativePartialCharge").getDouble();
TEST_REAL_EQUAL(value, results[i])
}
}
RESULT
//////////////////////////////////
CHECK(RelPositivePartialCharge)
RelPositivePartialCharge rppc;
S.apply(rppc);
double results[] = {0.0833333, 0.166667, 0.0727568, 0.142361, 0.140169, 0.26484, 0.654438, 0.193613, 0};
for (Size i=0;i!=limit;++i)
{
molecule = S.getMolecule(i);
TEST_EQUAL(molecule->hasProperty("RelPositivePartialCharge"), true)
if (molecule->hasProperty("RelPositivePartialCharge"))
{
double value = molecule->getProperty("RelPositivePartialCharge").getDouble();
TEST_REAL_EQUAL(value, results[i])
}
}
RESULT
///////////////////////////////////
CHECK(RelNegativePartialCharge)
RelNegativePartialCharge rnpc;
S.apply(rnpc);
double results[] = {0.166667, 0.166667, 0.163618, 0.140565, 0.173074, 0.163544, 0.333333, 0.190254, 0};
for (Size i=0;i!=limit;++i)
{
molecule = S.getMolecule(i);
TEST_EQUAL(molecule->hasProperty("RelNegativePartialCharge"), true)
if (molecule->hasProperty("RelNegativePartialCharge"))
{
double value = molecule->getProperty("RelNegativePartialCharge").getDouble();
TEST_REAL_EQUAL(value, results[i])
}
}
RESULT
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
END_TEST
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