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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/CONCEPT/classTest.h>
#include <BALLTestConfig.h>
///////////////////////////
#include <BALL/NMR/anisotropyShiftProcessor.h>
#include <BALL/FORMAT/HINFile.h>
#include <BALL/FORMAT/PDBFile.h>
#include <BALL/STRUCTURE/defaultProcessors.h>
///////////////////////////
START_TEST(AnisotropyShiftProcessor)
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
using namespace BALL;
using namespace std;
AnisotropyShiftProcessor* ap = 0;
CHECK(AnisotropyShiftProcessor::AnisotropyShiftProcessor() throw())
ap = new AnisotropyShiftProcessor;
TEST_NOT_EQUAL(ap, 0)
RESULT
CHECK(AnisotropyShiftProcessor::~AnisotropyShiftProcessor() throw())
delete ap;
RESULT
CHECK(AnisotropyShiftProcessor::AnisotropyShiftProcessor(const AnisotropyShiftProcessor& processor) throw())
AnisotropyShiftProcessor asp;
AnisotropyShiftProcessor asp2(asp);
// there's not much here to test...
RESULT
CHECK(AnisotropyShiftProcessor::init() throw())
// tested below
RESULT
CHECK(AnisotropyShiftProcessor::start() throw())
// tested below
RESULT
CHECK(AnisotropyShiftProcessor::Processor::Result operator () (Composite& composite) throw())
// tested below
RESULT
CHECK(AnisotropyShiftProcessor::finish() throw())
// tested below
RESULT
HINFile f(BALL_TEST_DATA_PATH(AnisotropyShiftProcessor_test.hin));
System S;
f >> S;
Parameters parameters(BALL_TEST_DATA_PATH(AnisotropyShiftProcessor_test.ini));
CHECK(chemical shifts/with rings)
PRECISION(0.0001)
StringHashMap<float> aniso_shifts;
ifstream infile(BALL_TEST_DATA_PATH(AnisotropyShiftProcessor_test.dat));
String name;
float shift;
while (infile.good())
{
infile >> name >> shift;
if (name != "")
{
aniso_shifts.insert(name, shift);
}
}
TEST_EQUAL(aniso_shifts.size(), 15)
AnisotropyShiftProcessor sp;
sp.setParameters(parameters);
sp.init();
TEST_EQUAL(sp.isValid(), true)
TEST_EQUAL(S.countAtoms(), 31)
if (S.countAtoms() == 31)
{
S.apply(sp);
AtomIterator atom_it = S.beginAtom();
Position i = 0;
for (; +atom_it; ++atom_it)
{
if (atom_it->hasProperty(AnisotropyShiftProcessor::PROPERTY__ANISOTROPY_SHIFT))
{
shift = atom_it->getProperty(AnisotropyShiftProcessor::PROPERTY__ANISOTROPY_SHIFT).getFloat();
if (shift != 0)
{
STATUS("shift of " << atom_it->getFullName() << ": " << shift)
TEST_EQUAL(aniso_shifts.has(atom_it->getFullName()), true)
if (aniso_shifts.has(atom_it->getFullName()))
{
TEST_REAL_EQUAL(shift, aniso_shifts[atom_it->getFullName()])
i++;
}
else
{
TEST_REAL_EQUAL(shift, 0.0)
}
}
}
}
TEST_EQUAL(i, 15)
}
RESULT
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
END_TEST
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