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Two s/IMolecule/IAtomContainer/ patches to fix a few unit test regres…

…sions

Signed-off-by: Rajarshi  Guha <rajarshi.guha@gmail.com>
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1 parent 0a04d3f commit f6ed3d77b4ccf5589bb7a86427634677d5562cac @egonw egonw committed with rajarshi Dec 11, 2011
@@ -45,7 +45,7 @@
/**Number of maximum resonance structures*/
private int maxRS = 50;
- private IMolecule molSigma;
+ private IAtomContainer molSigma;
private IAtomContainer acOldS;
private double[] marsiliFactors;
@@ -325,8 +325,8 @@ private void assertEqualOutput(IDescriptorResult v1, IDescriptorResult v2,
@Test
public void testImplementationIndependence() throws Exception {
- IMolecule water1 = someoneBringMeSomeWater(DefaultChemObjectBuilder.getInstance());
- IMolecule water2 = someoneBringMeSomeWater(SilentChemObjectBuilder.getInstance());
+ IAtomContainer water1 = someoneBringMeSomeWater(DefaultChemObjectBuilder.getInstance());
+ IAtomContainer water2 = someoneBringMeSomeWater(SilentChemObjectBuilder.getInstance());
IDescriptorResult v1 = descriptor.calculate(water1).getValue();
IDescriptorResult v2 = descriptor.calculate(water2).getValue();
@@ -339,7 +339,7 @@ public void testImplementationIndependence() throws Exception {
@Test
public void testAtomContainerHandling() throws Exception {
- IMolecule water1 = someoneBringMeSomeWater(
+ IAtomContainer water1 = someoneBringMeSomeWater(
DefaultChemObjectBuilder.getInstance()
);
// creates an AtomContainer with the atoms / bonds from water1
@@ -397,8 +397,8 @@ public void testDisconnectedStructureHandling() throws Exception {
assertEqualOutput(v1, v2, errorMessage);
}
- private IMolecule someoneBringMeSomeWater(IChemObjectBuilder builder) throws Exception {
- IMolecule mol = builder.newInstance(IMolecule.class);
+ private IAtomContainer someoneBringMeSomeWater(IChemObjectBuilder builder) throws Exception {
+ IAtomContainer mol = builder.newInstance(IAtomContainer.class);
IAtom c1 = builder.newInstance(IAtom.class,"O");
c1.setPoint3d(new Point3d(0.0, 0.0, 0.0));
IAtom h1 = builder.newInstance(IAtom.class,"H");

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