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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/CONCEPT/classTest.h>
#include <BALLTestConfig.h>
///////////////////////////
#include <BALL/NMR/randomCoilShiftProcessor.h>
#include <BALL/FORMAT/HINFile.h>
#include <BALL/FORMAT/PDBFile.h>
#include <BALL/STRUCTURE/defaultProcessors.h>
///////////////////////////
START_TEST(RandomCoilShiftProcessor)
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
using namespace BALL;
RandomCoilShiftProcessor* sp = 0;
CHECK(RandomCoilShiftProcessor::RandomCoilShiftProcessor() throw())
sp = new RandomCoilShiftProcessor;
TEST_NOT_EQUAL(sp, 0)
RESULT
CHECK(RandomCoilShiftProcessor::~RandomCoilShiftProcessor() throw())
delete sp;
RESULT
CHECK(RandomCoilShiftProcessor::RandomCoilShiftProcessor(const RandomCoilShiftProcessor& processor) throw())
//?????
RESULT
CHECK(RandomCoilShiftProcessor::init() throw())
//?????
RESULT
CHECK(RandomCoilShiftProcessor::start() throw())
//?????
RESULT
CHECK(RandomCoilShiftProcessor::Processor::Result operator () (Composite& composite) throw())
//?????
RESULT
CHECK(RandomCoilShiftProcessor::finish() throw())
//?????
RESULT
HINFile f(BALL_TEST_DATA_PATH(RandomCoilShiftProcessor_test.hin));
System S;
f >> S;
Parameters parameters(BALL_TEST_DATA_PATH(RandomCoilShiftProcessor_test.ini));
CHECK(chemical shifts)
PRECISION(0.0001)
RandomCoilShiftProcessor sp;
sp.setParameters(parameters);
sp.init();
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(RandomCoilShiftProcessor::PROPERTY__RANDOM_COIL_SHIFT))
{
float shift = atom_it->getProperty(RandomCoilShiftProcessor::PROPERTY__RANDOM_COIL_SHIFT).getFloat();
STATUS("shift #" << i << " of " << atom_it->getFullName() << ": " << shift)
switch (i)
{
case 0: TEST_REAL_EQUAL(shift, 8.04) break; // ALA:1H
case 1: TEST_REAL_EQUAL(shift, 8.04) break; // ALA:2H
case 2: TEST_REAL_EQUAL(shift, 8.04) break; // ALA:3H
case 3: TEST_REAL_EQUAL(shift, 3.67) break; // ALA:HA
case 4: TEST_REAL_EQUAL(shift, 1.40) break; // ALA:1HB
case 5: TEST_REAL_EQUAL(shift, 1.40) break; // ALA:2HB
case 6: TEST_REAL_EQUAL(shift, 1.40) break; // ALA:3HB
case 7: TEST_REAL_EQUAL(shift, 8.35) break; // GLY:H
case 8: TEST_REAL_EQUAL(shift, 3.53) break; // GLY:2HA
case 9: TEST_REAL_EQUAL(shift, 3.53) break; // GLY:1HA
case 10: TEST_REAL_EQUAL(shift, 8.11) break; // SER:H
case 11: TEST_REAL_EQUAL(shift, 3.82) break; // SER:HA
case 12: TEST_REAL_EQUAL(shift, 3.89) break; // SER:2HB
case 13: TEST_REAL_EQUAL(shift, 3.89) break; // SER:1HB
}
i++;
}
}
TEST_EQUAL(i, 14)
}
RESULT
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
END_TEST
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