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EFShiftProcessor_test.C
186 lines (158 loc) · 4.75 KB
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EFShiftProcessor_test.C
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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/CONCEPT/classTest.h>
#include <BALLTestConfig.h>
///////////////////////////
#include <BALL/NMR/EFShiftProcessor.h>
#include <BALL/FORMAT/HINFile.h>
#include <BALL/FORMAT/PDBFile.h>
#include <BALL/STRUCTURE/defaultProcessors.h>
#include <BALL/KERNEL/PTE.h>
///////////////////////////
START_TEST(EFShiftProcessor)
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
using namespace BALL;
EFShiftProcessor* sp = 0;
CHECK(EFShiftProcessor::EFShiftProcessor() throw())
sp = new EFShiftProcessor;
TEST_NOT_EQUAL(sp, 0)
RESULT
CHECK(EFShiftProcessor::~EFShiftProcessor() throw())
delete sp;
RESULT
CHECK(EFShiftProcessor::EFShiftProcessor(const EFShiftProcessor& processor) throw())
//?????
RESULT
CHECK(EFShiftProcessor::init() throw())
//?????
RESULT
CHECK(EFShiftProcessor::start() throw())
//?????
RESULT
CHECK(EFShiftProcessor::Processor::Result operator () (Composite& composite) throw())
//?????
RESULT
CHECK(EFShiftProcessor::finish() throw())
//?????
RESULT
HINFile f(BALL_TEST_DATA_PATH(EFShiftProcessor_test.hin));
System S;
f >> S;
ClearChargeProcessor clear_charge;
S.apply(clear_charge);
Parameters parameters(BALL_TEST_DATA_PATH(EFShiftProcessor_test.ini));
CHECK(charge assignment)
EFShiftProcessor sp;
sp.setParameters(parameters);
sp.init();
TEST_EQUAL(S.countAtoms(), 31)
if (S.countAtoms() == 31)
{
S.apply(sp);
AtomIterator atom_it = S.beginAtom();
TEST_REAL_EQUAL(atom_it->getCharge(), -0.354167)
atom_it++;
TEST_REAL_EQUAL(atom_it->getCharge(), 0.0)
atom_it++;
TEST_REAL_EQUAL(atom_it->getCharge(), 0.0)
atom_it++;
TEST_REAL_EQUAL(atom_it->getCharge(), 0.0)
atom_it++;
TEST_REAL_EQUAL(atom_it->getCharge(), 0.0)
atom_it++;
TEST_REAL_EQUAL(atom_it->getCharge(), 0.0)
atom_it++;
TEST_REAL_EQUAL(atom_it->getCharge(), 0.0)
atom_it++;
TEST_REAL_EQUAL(atom_it->getCharge(), 0.0)
atom_it++;
TEST_REAL_EQUAL(atom_it->getCharge(), 0.0)
atom_it++;
TEST_REAL_EQUAL(atom_it->getCharge(), 0.0)
atom_it++;
TEST_REAL_EQUAL(atom_it->getCharge(), 0.333333)
atom_it++;
TEST_REAL_EQUAL(atom_it->getCharge(), -0.479167)
atom_it++;
TEST_REAL_EQUAL(atom_it->getCharge(), -0.354167)
atom_it++;
TEST_REAL_EQUAL(atom_it->getCharge(), 0.145833)
atom_it++;
TEST_REAL_EQUAL(atom_it->getCharge(), 0.0)
atom_it++;
TEST_REAL_EQUAL(atom_it->getCharge(), 0.0)
atom_it++;
TEST_REAL_EQUAL(atom_it->getCharge(), 0.0)
atom_it++;
TEST_REAL_EQUAL(atom_it->getCharge(), 0.333333)
atom_it++;
TEST_REAL_EQUAL(atom_it->getCharge(), -0.479167)
atom_it++;
TEST_REAL_EQUAL(atom_it->getCharge(), -0.354167)
atom_it++;
TEST_REAL_EQUAL(atom_it->getCharge(), 0.145833)
atom_it++;
TEST_REAL_EQUAL(atom_it->getCharge(), 0.0)
atom_it++;
TEST_REAL_EQUAL(atom_it->getCharge(), 0.0)
atom_it++;
TEST_REAL_EQUAL(atom_it->getCharge(), 0.0)
atom_it++;
TEST_REAL_EQUAL(atom_it->getCharge(), 0.0)
atom_it++;
TEST_REAL_EQUAL(atom_it->getCharge(), 0.0)
atom_it++;
TEST_REAL_EQUAL(atom_it->getCharge(), 0.0)
atom_it++;
TEST_REAL_EQUAL(atom_it->getCharge(), 0.0)
atom_it++;
TEST_REAL_EQUAL(atom_it->getCharge(), 0.333333)
atom_it++;
TEST_REAL_EQUAL(atom_it->getCharge(), -0.479167)
atom_it++;
TEST_REAL_EQUAL(atom_it->getCharge(), 0.0)
}
RESULT
CHECK(chemical shifts)
PRECISION(0.0001)
EFShiftProcessor 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(EFShiftProcessor::PROPERTY__EF_SHIFT))
{
float shift = atom_it->getProperty(EFShiftProcessor::PROPERTY__EF_SHIFT).getFloat();
STATUS("shift of " << atom_it->getFullName() << ": " << shift)
switch (i++)
{
case 0: TEST_REAL_EQUAL(shift, -0.02835) break;
case 1: TEST_REAL_EQUAL(shift, -0.01370) break;
case 2: TEST_REAL_EQUAL(shift, -0.01314) break;
case 3: TEST_REAL_EQUAL(shift, -0.01759) break;
case 4: TEST_REAL_EQUAL(shift, -0.04398) break;
case 5: TEST_REAL_EQUAL(shift, 0.03422) break;
case 6: TEST_REAL_EQUAL(shift, -0.04594) break;
case 7: TEST_REAL_EQUAL(shift, -0.03188) break;
case 8: TEST_REAL_EQUAL(shift, -0.03139) break;
case 9: TEST_REAL_EQUAL(shift, -0.03043) break;
case 10: TEST_REAL_EQUAL(shift, 0.00699) break;
case 11: TEST_REAL_EQUAL(shift, 0.01749) break;
case 12: TEST_REAL_EQUAL(shift, -0.03506) break;
case 13: TEST_REAL_EQUAL(shift, 0.11131) break;
}
}
}
}
RESULT
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
END_TEST