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[Cdk-commits] SF.net SVN: cdk: [6569] trunk/cdk-taverna/src/org/openscience/cdk/applications/taverna/test/CDKTavernaTests.java
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From: <tho...@us...> - 2006-07-03 16:27:33
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Revision: 6569 Author: thomaskuhn Date: 2006-07-03 09:27:26 -0700 (Mon, 03 Jul 2006) ViewCVS: http://svn.sourceforge.net/cdk/?rev=6569&view=rev Log Message: ----------- Add the new test cases Modified Paths: -------------- trunk/cdk-taverna/src/org/openscience/cdk/applications/taverna/test/CDKTavernaTests.java Modified: trunk/cdk-taverna/src/org/openscience/cdk/applications/taverna/test/CDKTavernaTests.java =================================================================== --- trunk/cdk-taverna/src/org/openscience/cdk/applications/taverna/test/CDKTavernaTests.java 2006-07-03 16:21:25 UTC (rev 6568) +++ trunk/cdk-taverna/src/org/openscience/cdk/applications/taverna/test/CDKTavernaTests.java 2006-07-03 16:27:26 UTC (rev 6569) @@ -31,26 +31,39 @@ import org.openscience.cdk.applications.swing.MoleculeListViewer; import org.openscience.cdk.applications.taverna.io.CDKIOFileWriter; import org.openscience.cdk.applications.taverna.test.aromaticity.DetectHueckelAromaticityTest; +import org.openscience.cdk.applications.taverna.test.basicutilities.StringDoubleConverterTest; import org.openscience.cdk.applications.taverna.test.qsar.descriptors.atomic.AtomCountTest; import org.openscience.cdk.applications.taverna.test.qsar.descriptors.atomic.AtomDegreeTest; import org.openscience.cdk.applications.taverna.test.qsar.descriptors.atomic.AtomHybridizationTest; import org.openscience.cdk.applications.taverna.test.qsar.descriptors.atomic.AtomHybridizationVSEPRTest; import org.openscience.cdk.applications.taverna.test.qsar.descriptors.atomic.AtomValenceTest; -import org.openscience.cdk.applications.taverna.test.qsar.descriptors.atomic.BondCountTest; import org.openscience.cdk.applications.taverna.test.qsar.descriptors.atomic.BondsToAtomTest; +import org.openscience.cdk.applications.taverna.test.qsar.descriptors.atomic.CovalentRadiusTest; import org.openscience.cdk.applications.taverna.test.qsar.descriptors.atomic.DistanceToAtomTest; -import org.openscience.cdk.applications.taverna.test.qsar.descriptors.atomic.EffectivePolarizabilityTest; +import org.openscience.cdk.applications.taverna.test.qsar.descriptors.atomic.EffectiveAtomPolarizabilityTest; +import org.openscience.cdk.applications.taverna.test.qsar.descriptors.atomic.IPAtomicTest; import org.openscience.cdk.applications.taverna.test.qsar.descriptors.atomic.InductiveAtomicHardnessTest; import org.openscience.cdk.applications.taverna.test.qsar.descriptors.atomic.InductiveAtomicSoftnessTest; import org.openscience.cdk.applications.taverna.test.qsar.descriptors.atomic.IsProtonInAromaticSystemTest; import org.openscience.cdk.applications.taverna.test.qsar.descriptors.atomic.IsProtonInConjugatedPiSystemTest; +import org.openscience.cdk.applications.taverna.test.qsar.descriptors.atomic.PartialPiChargeTest; +import org.openscience.cdk.applications.taverna.test.qsar.descriptors.atomic.PartialSigmaChargeTest; +import org.openscience.cdk.applications.taverna.test.qsar.descriptors.atomic.PartialTChargeMMFF94Test; +import org.openscience.cdk.applications.taverna.test.qsar.descriptors.atomic.PartialTChargePEOETest; import org.openscience.cdk.applications.taverna.test.qsar.descriptors.atomic.PeriodicTablePositionTest; import org.openscience.cdk.applications.taverna.test.qsar.descriptors.atomic.PiContactDetectionTest; +import org.openscience.cdk.applications.taverna.test.qsar.descriptors.atomic.PiElectronegativityTest; import org.openscience.cdk.applications.taverna.test.qsar.descriptors.atomic.ProtonTotalPartialChargeTest; import org.openscience.cdk.applications.taverna.test.qsar.descriptors.atomic.RDFProtonTest; import org.openscience.cdk.applications.taverna.test.qsar.descriptors.atomic.SigmaElectronegativityTest; import org.openscience.cdk.applications.taverna.test.qsar.descriptors.atomic.VdWRadiusTest; import org.openscience.cdk.applications.taverna.test.qsar.descriptors.atomic.WeightTest; +import org.openscience.cdk.applications.taverna.test.qsar.descriptors.bond.BondCountTest; +import org.openscience.cdk.applications.taverna.test.qsar.descriptors.bond.BondPartialPiChargeTest; +import org.openscience.cdk.applications.taverna.test.qsar.descriptors.bond.BondPartialSigmaChargeTest; +import org.openscience.cdk.applications.taverna.test.qsar.descriptors.bond.BondPartialTChargeTest; +import org.openscience.cdk.applications.taverna.test.qsar.descriptors.bond.BondSigmaElectronegativityTest; +import org.openscience.cdk.applications.taverna.test.qsar.descriptors.bond.ResonancePositiveChargeTest; import org.openscience.cdk.applications.taverna.test.qsar.descriptors.molecular.APolTest; import org.openscience.cdk.applications.taverna.test.qsar.descriptors.molecular.AromaticAtomsCountTest; import org.openscience.cdk.applications.taverna.test.qsar.descriptors.molecular.AromaticBondsCountTest; @@ -84,55 +97,73 @@ import org.openscience.cdk.applications.taverna.test.qsar.descriptors.molecular.WienerNumbersTest; import org.openscience.cdk.applications.taverna.test.qsar.descriptors.molecular.XLogPCalculatorTest; import org.openscience.cdk.applications.taverna.test.qsar.descriptors.molecular.ZagrebIndexTest; +import org.openscience.cdk.applications.taverna.test.qsar.model.R2.LinearRegressionModel.LRM_Test; import org.openscience.cdk.applications.taverna.test.smiles.SmilesToolsTest; import org.openscience.cdk.applications.taverna.test.tools.CloningCMLChemFileTest; public class CDKTavernaTests { - + static MoleculeListViewer moleculeListViewer = null; + public static boolean writeResultsToFile = false; + public static boolean differenceBetweenTwoCMLChemFiles = false; - public static void main(String[] args) throws Exception - { - junit.textui.TestRunner.run(suite()); - + + public static void main(String[] args) throws Exception { + junit.textui.TestRunner.run(suite()); + } - public static Test suite( ) throws Exception - { - // If the results should be written to files set the writeResultsToFile variable to 'true' - + + public static Test suite() throws Exception { + // If the results should be written to files set the writeResultsToFile + // variable to 'true' + writeResultsToFile = false; - // If the two CMLChemFiles, the one calculated with the CDK and the one calculated with CDK-Taverna + // If the two CMLChemFiles, the one calculated with the CDK and the one + // calculated with CDK-Taverna // should show the their differences set this variable to 'true' differenceBetweenTwoCMLChemFiles = false; TavernaTestData.loadDefaultDataForTests(); - TestSuite suite= new TestSuite(); - + TestSuite suite = new TestSuite(); + suite.addTest(SmilesToolsTest.suite()); // Tests the Cloning of the CMLChemFile local worker suite.addTest(CloningCMLChemFileTest.suite()); // Aromaticity detector tests suite.addTest(DetectHueckelAromaticityTest.suite()); - - // With the help of the CDKIOReaderTest it is possible to test different molecules loaded from a sd-File for the descriptors + + // suite.addTest(BioclipseResultViewerTest.suite()); + + // With the help of the CDKIOReaderTest it is possible to test different + // molecules loaded from a sd-File for the descriptors // suite.addTest(CDKIOReaderTest.suite()); // suite.addTest(CDKIOFileWriterTest.suite()); - - // QSAR Descriptor as API-Consumer tests + + // Region: Add basic utility tests + + suite.addTest(StringDoubleConverterTest.suite()); + + // End of region + // QSAR model R2 tests + suite.addTest(LRM_Test.suite()); + + // suite.addTest(LinearRegressionModelTest.suite()); + // suite.addTest(CNNRegressionModelTest.suite()); + + // QSAR Descriptor as API-Consumer tests // suite.addTest(DescriptorCalculatorTest.suite()); - + // Region: QSAR Descriptor as Local-Worker tests - - // Region: Add atomic Descriptors + + // Region: Add atomic Descriptors suite.addTest(AtomCountTest.suite()); suite.addTest(AtomDegreeTest.suite()); suite.addTest(AtomHybridizationTest.suite()); suite.addTest(AtomHybridizationVSEPRTest.suite()); suite.addTest(AtomValenceTest.suite()); - suite.addTest(BondCountTest.suite()); suite.addTest(BondsToAtomTest.suite()); suite.addTest(DistanceToAtomTest.suite()); - suite.addTest(EffectivePolarizabilityTest.suite()); + suite.addTest(EffectiveAtomPolarizabilityTest.suite()); suite.addTest(InductiveAtomicHardnessTest.suite()); suite.addTest(InductiveAtomicSoftnessTest.suite()); suite.addTest(IsProtonInAromaticSystemTest.suite()); @@ -144,11 +175,29 @@ suite.addTest(SigmaElectronegativityTest.suite()); suite.addTest(VdWRadiusTest.suite()); suite.addTest(WeightTest.suite()); - + suite.addTest(CovalentRadiusTest.suite()); + suite.addTest(PartialPiChargeTest.suite()); + suite.addTest(PartialSigmaChargeTest.suite()); + suite.addTest(PartialTChargeMMFF94Test.suite()); + suite.addTest(PartialTChargePEOETest.suite()); + suite.addTest(PiElectronegativityTest.suite()); + suite.addTest(IPAtomicTest.suite()); + // End of region - + + // Region: Add bond Descriptors + + suite.addTest(BondCountTest.suite()); + suite.addTest(BondPartialPiChargeTest.suite()); + suite.addTest(BondPartialSigmaChargeTest.suite()); + suite.addTest(BondPartialTChargeTest.suite()); + suite.addTest(BondSigmaElectronegativityTest.suite()); + suite.addTest(ResonancePositiveChargeTest.suite()); + + // End of region + // Region: Add molecular Descriptors - + suite.addTest(APolTest.suite()); suite.addTest(AromaticAtomsCountTest.suite()); suite.addTest(AromaticBondsCountTest.suite()); @@ -183,11 +232,13 @@ suite.addTest(XLogPCalculatorTest.suite()); suite.addTest(ZagrebIndexTest.suite()); // End of region - + // End of region - - if(TavernaTestData.getLogFileOfJUnitTests() == null){ - CDKIOFileWriter.writeFile(new String[] {TavernaTestData.getLogFileOfJUnitTests()}, "LogFileJUnitTest.txt", TavernaTestData.getPathForWritingFilesOfUnitTests()); + + if (TavernaTestData.getLogFileOfJUnitTests() == null) { + CDKIOFileWriter.writeFile(new String[] { TavernaTestData + .getLogFileOfJUnitTests() }, "LogFileJUnitTest.txt", + TavernaTestData.getPathForWritingFilesOfUnitTests()); } return suite; } This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |