[Cdk-commits] CVS: cdk/src/org/openscience/cdk/test/geometry/alignment KabschAlignmentTest.java,1.4,1.5

[Rajarshi G. <raj...@us...>]

Update of /cvsroot/cdk/cdk/src/org/openscience/cdk/test/geometry/alignment
In directory sc8-pr-cvs1.sourceforge.net:/tmp/cvs-serv19015/src/org/openscience/cdk/test/geometry/alignment

Modified Files:
	KabschAlignmentTest.java 
Log Message:
Some minor cleanup of the alignment code and added another test using Atom[] to the JUnit test for Kabsch alignment

Index: KabschAlignmentTest.java
===================================================================
RCS file: /cvsroot/cdk/cdk/src/org/openscience/cdk/test/geometry/alignment/KabschAlignmentTest.java,v
retrieving revision 1.4
retrieving revision 1.5
diff -u -r1.4 -r1.5
--- KabschAlignmentTest.java	28 Feb 2005 13:18:06 -0000	1.4
+++ KabschAlignmentTest.java	31 Mar 2005 05:29:37 -0000	1.5
@@ -56,9 +56,49 @@
         KabschAlignment ka = new KabschAlignment(ac,ac);
         ka.align();
         double rmsd = ka.getRMSD();
-
         assertTrue(1e-8 > rmsd);
         assertNotNull(ka.getRotationMatrix());
+
+        double[][] p1 = {
+            {16.754  ,20.462  ,45.049  },
+            {19.609  ,18.145  ,46.011  },
+            {17.101  ,17.256  ,48.707  },
+            {13.963  ,18.314  ,46.820  },
+            {14.151  ,15.343  ,44.482  },
+            {14.959  ,12.459  ,46.880  },
+            {11.987  ,13.842  ,48.862  },
+            {9.586  ,12.770  ,46.123  },
+            {11.006   ,9.245  ,46.116  },
+            {10.755   ,9.090  ,49.885  }
+        };
+        double[][] p2 = {
+            {70.246 ,317.510 ,188.263  },
+            {73.457 ,317.369 ,190.340  },
+            {71.257 ,318.976 ,193.018  },
+            {68.053 ,317.543 ,191.651  },
+            {68.786 ,313.954 ,192.637  },
+            {70.248 ,314.486 ,196.151  },
+            {67.115 ,316.584 ,196.561  },
+            {64.806 ,313.610 ,196.423  },
+            {66.804 ,311.735 ,199.035  },
+            {66.863 ,314.832 ,201.113  }
+        };
+        Atom[] a1 = new Atom[10];
+        Atom[] a2 = new Atom[10];
+        for (int i = 0; i < 10; i++) {
+            a1[i] = new Atom("C");
+            a1[i].setX3d( p1[i][0] );
+            a1[i].setY3d( p1[i][1] );
+            a1[i].setZ3d( p1[i][2] );
+            a2[i] = new Atom("C");
+            a2[i].setX3d( p2[i][0] );
+            a2[i].setY3d( p2[i][1] );
+            a2[i].setZ3d( p2[i][2] );
+        }
+        ka = new KabschAlignment(a1,a2);
+        ka.align();
+        rmsd = ka.getRMSD();
+        assertEquals(0.13479726, rmsd, 0.00000001);
     }
     
 }