From: <eg...@us...> - 2006-12-28 09:31:35
|
Revision: 7583 http://svn.sourceforge.net/cdk/?rev=7583&view=rev Author: egonw Date: 2006-12-28 01:31:31 -0800 (Thu, 28 Dec 2006) Log Message: ----------- More precise testing: bond order sum must match. Modified Paths: -------------- trunk/cdk/src/org/openscience/cdk/test/tools/DeAromatizationToolTest.java Modified: trunk/cdk/src/org/openscience/cdk/test/tools/DeAromatizationToolTest.java =================================================================== --- trunk/cdk/src/org/openscience/cdk/test/tools/DeAromatizationToolTest.java 2006-12-28 09:24:28 UTC (rev 7582) +++ trunk/cdk/src/org/openscience/cdk/test/tools/DeAromatizationToolTest.java 2006-12-28 09:31:31 UTC (rev 7583) @@ -28,6 +28,8 @@ */ package org.openscience.cdk.test.tools; +import java.util.Iterator; + import junit.framework.Test; import junit.framework.TestSuite; @@ -54,19 +56,27 @@ public void testBezene() { Ring benzene = new Ring(6, "C"); - IBond[] bond = benzene.getBonds(); - for (int i=0; i<bond.length; i++) bond[i].setFlag(CDKConstants.ISAROMATIC, true); + Iterator bonds = benzene.bonds(); + while (bonds.hasNext()) ((IBond)bonds.next()).setFlag(CDKConstants.ISAROMATIC, true); boolean success = DeAromatizationTool.deAromatize(benzene); assertTrue(success); + double bondOrderSum = 0.0; + bonds = benzene.bonds(); + while (bonds.hasNext()) bondOrderSum += ((IBond)bonds.next()).getOrder(); + assertEquals(9.0, bondOrderSum, 0.00001); } public void testPyridine() { Ring pyridine = new Ring(6, "C"); pyridine.getAtom(0).setSymbol("N"); - IBond[] bond = pyridine.getBonds(); - for (int i=0; i<bond.length; i++) bond[i].setFlag(CDKConstants.ISAROMATIC, true); + Iterator bonds = pyridine.bonds(); + while (bonds.hasNext()) ((IBond)bonds.next()).setFlag(CDKConstants.ISAROMATIC, true); boolean success = DeAromatizationTool.deAromatize(pyridine); assertTrue(success); + double bondOrderSum = 0.0; + bonds = pyridine.bonds(); + while (bonds.hasNext()) bondOrderSum += ((IBond)bonds.next()).getOrder(); + assertEquals(9.0, bondOrderSum, 0.00001); } public void test() { This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |