From: <eg...@us...> - 2007-11-24 14:07:12
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Revision: 9504 http://cdk.svn.sourceforge.net/cdk/?rev=9504&view=rev Author: egonw Date: 2007-11-24 06:07:10 -0800 (Sat, 24 Nov 2007) Log Message: ----------- Fixed a test for the new IBond.Order syntax Modified Paths: -------------- branches/egonw/ibondorder/src/org/openscience/cdk/test/smiles/SmilesParserTest.java Modified: branches/egonw/ibondorder/src/org/openscience/cdk/test/smiles/SmilesParserTest.java =================================================================== --- branches/egonw/ibondorder/src/org/openscience/cdk/test/smiles/SmilesParserTest.java 2007-11-24 14:05:13 UTC (rev 9503) +++ branches/egonw/ibondorder/src/org/openscience/cdk/test/smiles/SmilesParserTest.java 2007-11-24 14:07:10 UTC (rev 9504) @@ -1172,7 +1172,7 @@ String smiles = "[C-]#[O+]"; IMolecule mol = sp.parseSmiles(smiles); Assert.assertEquals(2, mol.getAtomCount()); - Assert.assertEquals(3.0, mol.getBond(0).getOrder()); + Assert.assertEquals(IBond.Order.TRIPLE, mol.getBond(0).getOrder()); Assert.assertEquals(-1, mol.getAtom(0).getFormalCharge().intValue()); Assert.assertEquals(1, mol.getAtom(1).getFormalCharge().intValue()); } This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <eg...@us...> - 2007-11-24 17:27:22
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Revision: 9506 http://cdk.svn.sourceforge.net/cdk/?rev=9506&view=rev Author: egonw Date: 2007-11-24 09:27:19 -0800 (Sat, 24 Nov 2007) Log Message: ----------- The smiles parser does not resolve bond orders. Modified Paths: -------------- branches/egonw/ibondorder/src/org/openscience/cdk/test/smiles/SmilesParserTest.java Modified: branches/egonw/ibondorder/src/org/openscience/cdk/test/smiles/SmilesParserTest.java =================================================================== --- branches/egonw/ibondorder/src/org/openscience/cdk/test/smiles/SmilesParserTest.java 2007-11-24 14:09:23 UTC (rev 9505) +++ branches/egonw/ibondorder/src/org/openscience/cdk/test/smiles/SmilesParserTest.java 2007-11-24 17:27:19 UTC (rev 9506) @@ -657,18 +657,14 @@ StructureDiagramGenerator sdg=new StructureDiagramGenerator(mol); sdg.generateCoordinates(); Assert.assertEquals(6, mol.getAtomCount()); - // it's a bit hard to detect two double bonds in the pyrrole ring - // but I do can check the total order in the whole molecule - double totalBondOrder = AtomContainerManipulator.getSingleBondEquivalentSum(mol); - Assert.assertEquals(8.0, totalBondOrder, 0.001); - // I can also check wether the total neighbor count around the + // I can also check whether the total neighbor count around the // nitrogen is 3, all single bonded org.openscience.cdk.interfaces.IAtom nitrogen = mol.getAtom(1); // the second atom Assert.assertEquals("N", nitrogen.getSymbol()); List<IBond> bondsList = mol.getConnectedBondsList(nitrogen); Assert.assertEquals(3, bondsList.size()); - totalBondOrder = BondManipulator.getSingleBondEquivalentSum(bondsList); + int totalBondOrder = BondManipulator.getSingleBondEquivalentSum(bondsList); Assert.assertEquals(3.0, totalBondOrder, 0.001); } This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |