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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/CONCEPT/classTest.h>
#include <BALLTestConfig.h>
///////////////////////////
#include <BALL/SOLVATION/pierottiCavFreeEnergyProcessor.h>
#include <BALL/FORMAT/HINFile.h>
#include <BALL/KERNEL/system.h>
#include <BALL/ENERGY/energyProcessor.h>
#include <BALL/STRUCTURE/fragmentDB.h>
///////////////////////////
START_TEST(PierottiCavFreeEnergyProcessor)
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
using namespace BALL;
CHECK(PierottiCavFreeEnergyProcessor::PierottiCavFreeEnergyProcessor())
PierottiCavFreeEnergyProcessor* proc = new PierottiCavFreeEnergyProcessor;
TEST_NOT_EQUAL(proc, 0)
TEST_EQUAL(proc->isValid(), true)
TEST_REAL_EQUAL(proc->getEnergy(), 0)
delete proc;
RESULT
CHECK(PierottiCavFreeEnergyProcessor::PierottiCavFreeEnergyProcessor(const PierottiCavFreeEnergyProcessor& proc))
HINFile f(BALL_TEST_DATA_PATH(methane.hin));
System S;
f >> S;
f.close();
PierottiCavFreeEnergyProcessor proc;
S.apply(proc);
PierottiCavFreeEnergyProcessor proc2(proc);
TEST_EQUAL((proc == proc2), true)
bool test = proc.isValid() == proc2.isValid();
TEST_EQUAL(test, true)
test = proc.getEnergy() == proc2.getEnergy();
TEST_EQUAL(test, true)
RESULT
CHECK(PierottiCavFreeEnergyProcessor::~PierottiCavFreeEnergyProcessor())
PierottiCavFreeEnergyProcessor* proc = new PierottiCavFreeEnergyProcessor;
delete proc;
RESULT
CHECK(PierottiCavFreeEnergyProcessor::clear())
PierottiCavFreeEnergyProcessor proc;
proc.clear();
RESULT
CHECK(PierottiCavFreeEnergyProcessor::PierottiCavFreeEnergyProcessor& operator = (const PierottiCavFreeEnergyProcessor& proc) + operator ==)
HINFile f(BALL_TEST_DATA_PATH(methane.hin));
System S;
f >> S;
f.close();
PierottiCavFreeEnergyProcessor proc;
S.apply(proc);
PierottiCavFreeEnergyProcessor proc2;
proc2 = proc;
TEST_EQUAL((proc == proc2), true)
bool test = proc.isValid() == proc2.isValid();
TEST_EQUAL(test, true)
test = proc.getEnergy() == proc2.getEnergy();
TEST_EQUAL(test, true)
RESULT
CHECK(PierottiCavFreeEnergyProcessor::start())
PierottiCavFreeEnergyProcessor proc;
TEST_EQUAL(proc.start(), true)
RESULT
CHECK(PierottiCavFreeEnergyProcessor / Methane)
PRECISION(0.05)
HINFile f(BALL_TEST_DATA_PATH(methane.hin));
System S;
f >> S;
f.close();
PierottiCavFreeEnergyProcessor proc;
S.apply(proc);
TEST_REAL_EQUAL(proc.getEnergy(),20.6908)
TEST_EQUAL(S.countAtoms(),5)
RESULT
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
END_TEST
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