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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/CONCEPT/classTest.h>
#include <BALLTestConfig.h>
///////////////////////////
#include <BALL/KERNEL/system.h>
#include <BALL/FORMAT/HINFile.h>
#include <BALL/FORMAT/INIFile.h>
#include <BALL/MOLMEC/COMMON/radiusRuleProcessor.h>
#include <BALL/SOLVATION/pair6_12InteractionEnergyProcessor.h>
///////////////////////////
START_TEST(Pair6_12InteractionEnergyProcessor)
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
using namespace BALL;
using namespace std;
Pair6_12InteractionEnergyProcessor* pointer;
CHECK(Pair6_12InteractionEnergyProcessor::Pair6_12InteractionEnergyProcessor())
pointer = new Pair6_12InteractionEnergyProcessor;
TEST_NOT_EQUAL(pointer, 0)
RESULT
CHECK(Pair6_12InteractionEnergyProcessor::~Pair6_12InteractionEnergyProcessor())
delete pointer;
RESULT
CHECK(Pair6_12InteractionEnergyProcessor::Pair6_12InteractionEnergyProcessor(const Pair6_12InteractionEnergyProcessor& proc))
Pair6_12InteractionEnergyProcessor proc1;
Pair6_12InteractionEnergyProcessor proc2(proc1);
// ?????
RESULT
CHECK(Pair6_12InteractionEnergyProcessor::setSolventDescriptor())
Pair6_12InteractionEnergyProcessor proc;
SolventDescriptor solvent;
proc.setSolventDescriptor(solvent);
bool test = (proc.getSolventDescriptor() == solvent);
TEST_EQUAL(test, true)
RESULT
CHECK(Pair6_12InteractionEnergyProcessor::setRDFParameters())
Pair6_12InteractionEnergyProcessor proc;
RDFParameter param;
proc.setRDFParameters(param);
bool test = (proc.getRDFParameter() == param);
TEST_EQUAL(test, true)
RESULT
CHECK(Pair6_12InteractionEnergyProcessor::setRDFIntegrator())
Pair6_12InteractionEnergyProcessor proc;
Pair6_12RDFIntegrator integ;
proc.setRDFIntegrator(integ);
bool test = (proc.getRDFIntegrator() == integ);
TEST_EQUAL(test, true)
RESULT
CHECK(Pair6_12InteractionEnergyProcessor::clear())
Pair6_12InteractionEnergyProcessor proc;
Pair6_12InteractionEnergyProcessor proc2;
proc2.clear();
bool test = (proc == proc2);
TEST_EQUAL(test, true)
SolventDescriptor solvent;
proc2.setSolventDescriptor(solvent);
proc2.clear();
test = (proc == proc2);
TEST_EQUAL(test, true)
RDFParameter param;
proc2.setRDFParameters(param);
proc2.clear();
test = (proc == proc2);
TEST_EQUAL(test, true)
Pair6_12RDFIntegrator integ;
proc2.setRDFIntegrator(integ);
proc2.clear();
test = (proc == proc2);
TEST_EQUAL(test, true)
RESULT
CHECK(Pair6_12InteractionEnergyProcessor::operator = (const Pair6_12InteractionEnergyProcessor& proc))
Pair6_12InteractionEnergyProcessor proc;
SolventDescriptor solvent;
RDFParameter param;
Pair6_12RDFIntegrator integ;
RESULT
CHECK(Pair6_12InteractionEnergyProcessor::finish())
PRECISION(0.0001)
System S;
HINFile f(BALL_TEST_DATA_PATH(6_12-test.hin));
f >> S;
f.close();
INIFile ini(BALL_TEST_DATA_PATH(6_12-test.rul));
ini.read();
RadiusRuleProcessor radius_rules;
radius_rules.initialize(ini, "RadiusRules");
S.apply(radius_rules);
Pair6_12InteractionEnergyProcessor proc;
proc.options.readOptionFile(BALL_TEST_DATA_PATH(6_12-test.options));
// ensure the correct absolute path to the data directory
proc.options.set(Pair6_12InteractionEnergyProcessor::Option::RDF_FILENAME,
String(BALL_TEST_DATA_PATH())+proc.options[Pair6_12InteractionEnergyProcessor::Option::RDF_FILENAME].c_str());
proc.options.set(Pair6_12InteractionEnergyProcessor::Option::SOLVENT_FILENAME,
String(BALL_TEST_DATA_PATH())+proc.options[Pair6_12InteractionEnergyProcessor::Option::SOLVENT_FILENAME].c_str());
S.apply(proc);
double val = proc.getEnergy();
TEST_REAL_EQUAL(val, -6.027207050)
proc.options.set(Pair6_12InteractionEnergyProcessor::Option::RDF_FILENAME,
BALL_TEST_DATA_PATH(6_12-test.rdf-fake.ini));
proc.options.setBool(Pair6_12InteractionEnergyProcessor::Option::USE_RDF,
true);
proc.options.setInteger(Pair6_12RDFIntegrator::Option::METHOD,
Pair6_12RDFIntegrator::METHOD__TRAPEZIUM);
S.apply(proc);
val = proc.getEnergy();
TEST_REAL_EQUAL(val, -6.027207050)
proc.options.set(Pair6_12InteractionEnergyProcessor::Option::RDF_FILENAME,
BALL_TEST_DATA_PATH(6_12-test.rdf.ini));
S.apply(proc);
val = proc.getEnergy();
TEST_REAL_EQUAL(val, -7.62216)
// ?????: USE_RDF=true geht trotz nicht gesetzten Dateinamens!!!
// Was ist mit dem default? Exception?
RESULT
CHECK(Pair6_12InteractionEnergyProcessor::isValid())
Pair6_12InteractionEnergyProcessor proc;
TEST_EQUAL(proc.isValid(), true)
// ?????
RESULT
CHECK(Pair6_12InteractionEnergyProcessor::operator == ())
Pair6_12InteractionEnergyProcessor proc;
Pair6_12InteractionEnergyProcessor proc2;
bool test = (proc == proc2);
TEST_EQUAL(test, true)
RESULT
/////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////
END_TEST
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