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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/CONCEPT/classTest.h>
#include <BALLTestConfig.h>
///////////////////////////
#include <BALL/NMR/johnsonBoveyShiftProcessor.h>
#include <BALL/FORMAT/HINFile.h>
#include <BALL/FORMAT/PDBFile.h>
///////////////////////////
START_TEST(JohnsonBoveyShiftProcessor)
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
using namespace BALL;
using namespace std;
JohnsonBoveyShiftProcessor* sp = 0;
CHECK(JohnsonBoveyShiftProcessor::JohnsonBoveyShiftProcessor() throw())
sp = new JohnsonBoveyShiftProcessor;
TEST_NOT_EQUAL(sp, 0)
RESULT
CHECK(JohnsonBoveyShiftProcessor::~JohnsonBoveyShiftProcessor() throw())
delete sp;
RESULT
Parameters parameters(BALL_TEST_DATA_PATH(JohnsonBoveyShiftProcessor_test.ini));
HINFile f(BALL_TEST_DATA_PATH(JohnsonBoveyShiftProcessor_test.hin));
System S;
f >> S;
f.close();
CHECK(JohnsonBoveyShiftProcessor::JohnsonBoveyShiftProcessor(const JohnsonBoveyShiftProcessor& processor) throw())
JohnsonBoveyShiftProcessor sp1;
TEST_EQUAL(sp1.isValid(), false)
sp1.setParameters(parameters);
sp1.init();
TEST_EQUAL(sp1.isValid(), true)
JohnsonBoveyShiftProcessor sp2(sp1);
TEST_EQUAL(sp2.isValid(), true)
RESULT
CHECK(JohnsonBoveyShiftProcessor::init() throw())
JohnsonBoveyShiftProcessor sp;
sp.setParameters(parameters);
TEST_EQUAL(sp.isValid(), false)
sp.init();
TEST_EQUAL(sp.isValid(), true)
RESULT
CHECK(JohnsonBoveyShiftProcessor::start() throw())
JohnsonBoveyShiftProcessor sp;
TEST_EQUAL(sp.start(), false)
sp.setParameters(parameters);
TEST_EQUAL(sp.start(), false)
sp.init();
TEST_EQUAL(sp.start(), true)
RESULT
CHECK(JohnsonBoveyShiftProcessor::finish() throw())
// tested below
RESULT
CHECK(JohnsonBoveyShiftProcessor::Processor::Result operator () (Composite& composite) throw())
// tested below
RESULT
CHECK(chemical shifts/without rings)
PRECISION(0.0001)
JohnsonBoveyShiftProcessor 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(JohnsonBoveyShiftProcessor::PROPERTY__RING_CURRENT_SHIFT))
{
i++;
TEST_EQUAL(atom_it->getProperty(JohnsonBoveyShiftProcessor::PROPERTY__RING_CURRENT_SHIFT).getFloat(), 0.0)
}
}
TEST_EQUAL(i, 15)
}
RESULT
S.destroy();
f.open(BALL_TEST_DATA_PATH(JohnsonBoveyShiftProcessor_test2.hin));
f >> S;
CHECK(chemical shifts/with rings)
StringHashMap<float> rc_shifts;
ifstream infile(BALL_TEST_DATA_PATH(JohnsonBoveyShiftProcessor_test.dat));
String name;
float shift;
while (infile.good())
{
infile >> name >> shift;
if (name != "")
{
rc_shifts.insert(name, shift);
}
}
TEST_EQUAL(rc_shifts.size(), 160)
JohnsonBoveyShiftProcessor sp;
sp.setParameters(parameters);
sp.init();
TEST_EQUAL(sp.isValid(), true)
TEST_EQUAL(S.countAtoms(), 328)
PRECISION(0.01)
if (S.countAtoms() == 328)
{
S.apply(sp);
AtomIterator atom_it = S.beginAtom();
Position i = 0;
for (; +atom_it; ++atom_it)
{
if (atom_it->hasProperty(JohnsonBoveyShiftProcessor::PROPERTY__RING_CURRENT_SHIFT))
{
STATUS("atom " << atom_it->getFullName() << " has shift property = " << atom_it->getProperty(JohnsonBoveyShiftProcessor::PROPERTY__RING_CURRENT_SHIFT).getFloat())
shift = atom_it->getProperty(JohnsonBoveyShiftProcessor::PROPERTY__RING_CURRENT_SHIFT).getFloat();
if (shift != 0.0)
{
STATUS("shift of " << atom_it->getFullName() << ": " << shift)
TEST_EQUAL(rc_shifts.has(atom_it->getFullName()), true)
if (rc_shifts.has(atom_it->getFullName()))
{
TEST_REAL_EQUAL(shift, rc_shifts[atom_it->getFullName()])
i++;
}
}
}
}
TEST_EQUAL(i, 160)
}
RESULT
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
END_TEST
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