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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/CONCEPT/classTest.h>
#include <BALLTestConfig.h>
///////////////////////////
#include <BALL/QSAR/simpleDescriptors.h>
#include <BALL/QSAR/connectivityDescriptors.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>
#include <iostream>
using std::cerr; using std::endl;
///////////////////////////
START_TEST(ConnectivityDescriptors)
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
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(ZagrebIndex)
ZagrebIndex z_index;
S.apply(z_index);
double results[9] = { 24, 24, 42, 42, 76, 118, 12, 30, 36};
for (Size i=0;i!=limit;++i)
{
molecule = S.getMolecule(i);
TEST_EQUAL(molecule->hasProperty("ZagrebIndex"), true);
if (molecule->hasProperty("ZagrebIndex"))
{
double value = molecule->getProperty("ZagrebIndex").getDouble();
TEST_REAL_EQUAL(value, results[i])
}
}
RESULT
////////////////////////////////////////
// BALABAN INDEX J
/////////////////////
CHECK(BalabanIndexJ)
BalabanIndexJ balaban_j;
S.apply(balaban_j);
PRECISION(0.00001)
double results[9] = { 2.0, 3.0, 2.41332, 3.24783, 3.17677, 2.21811, 2.32379, 3.02147, 3};
for (Size i=0;i!=limit;++i)
{
molecule = S.getMolecule(i);
TEST_EQUAL(molecule->hasProperty("BalabanIndexJ"), true)
if (molecule->hasProperty("BalabanIndexJ"))
{
double value = molecule->getProperty("BalabanIndexJ").getDouble();
TEST_REAL_EQUAL(value, results[i])
}
}
RESULT
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
END_TEST
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