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// Copyright 2008 Nanorex, Inc. See LICENSE file for details.
#include "OpenBabelImportExportTest.h"
CPPUNIT_TEST_SUITE_REGISTRATION(OpenBabelImportExportTest);
CPPUNIT_TEST_SUITE_NAMED_REGISTRATION(OpenBabelImportExportTest, "OpenBabelImportExportTestSuite");
/* FUNCTION: setUp */
void OpenBabelImportExportTest::setUp() {
logger = new NXLogger();
//logger->addHandler(new NXConsoleLogHandler(NXLogLevel_Info));
entityManager = new NXEntityManager();
NXProperties* properties = new NXProperties();
properties->setProperty("PluginsSearchPath", "../lib");
properties->setProperty("ImportExport.0.plugin",
"OpenBabelImportExport");
properties->setProperty("ImportExport.0.exportFormats",
"Protein Data Bank (*.pdb)");
properties->setProperty("ImportExport.0.importFormats",
"Protein Data Bank (*.pdb)");
entityManager->loadDataImportExportPlugins(properties);
delete properties;
}
/* FUNCTION: tearDown */
void OpenBabelImportExportTest::tearDown() {
delete entityManager;
delete logger;
}
/* FUNCTION: basicExportTest */
void OpenBabelImportExportTest::basicExportTest() {
// Create a water molecule for frame 0
//
int frameSetId = entityManager->addFrameSet();
int frameIndex = entityManager->addFrame(frameSetId);
NXMoleculeSet* rootMoleculeSet =
entityManager->getRootMoleculeSet(frameSetId, frameIndex);
OBMol* molecule = rootMoleculeSet->newMolecule();
OBAtom* atomO = molecule->NewAtom();
atomO->SetAtomicNum(etab.GetAtomicNum("O")); // Oxygen
atomO->SetVector(0.00000000, 0.00000000, 0.37000000); // Angstroms
OBAtom* atomH1 = molecule->NewAtom();
atomH1->SetAtomicNum(etab.GetAtomicNum("H")); // Hydrogen
atomH1->SetVector(0.78000000, 0.00000000, -0.18000000);
OBAtom* atomH2 = molecule->NewAtom();
atomH2->SetAtomicNum(etab.GetAtomicNum("H")); // Hydrogen
atomH2->SetVector(-0.78000000, 0.00000000, -0.18000000);
OBBond* bond = molecule->NewBond();
bond->SetBegin(atomO);
bond->SetEnd(atomH1);
bond = molecule->NewBond();
bond->SetBegin(atomO);
bond->SetEnd(atomH2);
// Write it with the OpenBabelImportExport plugin
NXCommandResult* commandResult =
entityManager->exportToFile("testOpenBabel.pdb", frameSetId, -1);
if (commandResult->getResult() != NX_CMD_SUCCESS)
printf("\n%s\n", qPrintable(GetNV1ResultCodeString(commandResult)));
CPPUNIT_ASSERT(commandResult->getResult() == NX_CMD_SUCCESS);
}
/* FUNCTION: basicImportTest */
void OpenBabelImportExportTest::basicImportTest() {
// Read with the OpenBabelImportExport plugin
NXCommandResult* commandResult =
entityManager->importFromFile("testOpenBabel.pdb");
if (commandResult->getResult() != NX_CMD_SUCCESS)
printf("\n%s\n", qPrintable(GetNV1ResultCodeString(commandResult)));
CPPUNIT_ASSERT(commandResult->getResult() == NX_CMD_SUCCESS);
NXMoleculeSet* rootMoleculeSet = entityManager->getRootMoleculeSet(0, 0);
CPPUNIT_ASSERT(rootMoleculeSet != 0);
OBMolIterator moleculeIter = rootMoleculeSet->moleculesBegin();
CPPUNIT_ASSERT((*moleculeIter)->GetAtom(1)->GetAtomicNum() == 8);
CPPUNIT_ASSERT_DOUBLES_EQUAL(0.37, (*moleculeIter)->GetAtom(1)->GetZ(),
0.001);
CPPUNIT_ASSERT((*moleculeIter)->NumBonds() == 2);
}
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