net.sf.octet.test
Class StereoTest

java.lang.Object
  junit.framework.Assert
      junit.framework.TestCase
          net.sf.octet.test.OctetTestCase
              net.sf.octet.test.StereoTest

All Implemented Interfaces:

junit.framework.Test

public class StereoTest

extends OctetTestCase

A set of tests for stereochemical Molecule functionality.

Author:

Richard Apodaca

Constructor Summary

StereoTest()
Default constructor.

Method Summary

void	testCompareConfigurations() Verifies that the Configurations of (R)-2-butanol and (S)-2-cyano-2-butanol match by unilateral comparison, and that the Configuration of (R)-2-butanol matches itself by bilateral comparison.
void	testCompareConformations() Verifies that the Conformations of (R)-binaphthyl and (S)-binaphthly do not match by bilateral comparison, but that the Conformation of (R)-binaphthyl matches itself by bilateral comparison.
void	testCompareIsobutanolHomomers() Constructs two (R)-isobutanol molecules and verifies that they both possess the same configuration.
void	testComparePaddleWheelEnantiomers() Verifies that enantiomorphic PaddleWheel representations for isobutanol do not match by bilateral comparison, but that homomorphic PaddleWheelRepresentations do.
void	testCompareUnilateralPaddleWheels() Verifies that the 1->4 PaddleWheels of (R)-2-butanol and (S)-2-cyano-2-butanol match by unilateral comparison, but not by bilateral comparison.
void	testConfigureButanolWithBuilderKit() Verifies that using RepresentationKit isobutanol enantiomers gives the same Molecule as BuilderKit.configureTetrahedron.
void	testConfigureCisPenteneWithBuilderKit() Verifies that using RepresentationKit cis- and trans-2-pentene give the same Molecule as using BuilderKit.configureAlkene.
void	testConfigureTransPenteneWithBuilderKit() Verifies that using RepresentationKit trans-2-pentene gives the same Molecule as using BuilderKit.configureAlkene.
void	testInvalidAtomMap() Verifies that stereo comparison throws the appropriate exceptions when an invalid AtomMap is supplied.

Methods inherited from class net.sf.octet.test.OctetTestCase

getMoleculeBuilder

Methods inherited from class junit.framework.TestCase

countTestCases, createResult, getName, run, run, runBare, runTest, setName, setUp, tearDown, toString

Methods inherited from class junit.framework.Assert

assertEquals, assertEquals, assertEquals, assertEquals, assertEquals, assertEquals, assertEquals, assertEquals, assertEquals, assertEquals, assertEquals, assertEquals, assertEquals, assertEquals, assertEquals, assertEquals, assertEquals, assertEquals, assertEquals, assertEquals, assertFalse, assertFalse, assertNotNull, assertNotNull, assertNotSame, assertNotSame, assertNull, assertNull, assertSame, assertSame, assertTrue, assertTrue, fail, fail

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, wait, wait, wait

Constructor Detail

StereoTest

public StereoTest()

Default constructor.

Method Detail

testCompareIsobutanolHomomers

public void testCompareIsobutanolHomomers()

Constructs two (R)-isobutanol molecules and verifies that they both possess the same configuration.

testComparePaddleWheelEnantiomers

public void testComparePaddleWheelEnantiomers()

Verifies that enantiomorphic PaddleWheel representations for isobutanol do not match by bilateral comparison, but that homomorphic PaddleWheelRepresentations do.

testCompareUnilateralPaddleWheels

public void testCompareUnilateralPaddleWheels()

Verifies that the 1->4 PaddleWheels of (R)-2-butanol and (S)-2-cyano-2-butanol match by unilateral comparison, but not by bilateral comparison.

testCompareConfigurations

public void testCompareConfigurations()

Verifies that the Configurations of (R)-2-butanol and (S)-2-cyano-2-butanol match by unilateral comparison, and that the Configuration of (R)-2-butanol matches itself by bilateral comparison.

testCompareConformations

public void testCompareConformations()

Verifies that the Conformations of (R)-binaphthyl and (S)-binaphthly do not match by bilateral comparison, but that the Conformation of (R)-binaphthyl matches itself by bilateral comparison.

testInvalidAtomMap

public void testInvalidAtomMap()

Verifies that stereo comparison throws the appropriate exceptions when an invalid AtomMap is supplied.

testConfigureButanolWithBuilderKit

public void testConfigureButanolWithBuilderKit()

Verifies that using RepresentationKit isobutanol enantiomers gives the same Molecule as BuilderKit.configureTetrahedron.

testConfigureTransPenteneWithBuilderKit

public void testConfigureTransPenteneWithBuilderKit()

Verifies that using RepresentationKit trans-2-pentene gives the same Molecule as using BuilderKit.configureAlkene.

testConfigureCisPenteneWithBuilderKit

public void testConfigureCisPenteneWithBuilderKit()

Verifies that using RepresentationKit cis- and trans-2-pentene give the same Molecule as using BuilderKit.configureAlkene.