[Cdk-commits] SF.net SVN: cdk: [10260] branches/miguelrojasch/removemfa/src/main/org/ openscience/cdk/qsar/descriptors/molecular/MomentOfInertiaDescriptor.java

[<eg...@us...>]

Revision: 10260
          http://cdk.svn.sourceforge.net/cdk/?rev=10260&view=rev
Author:   egonw
Date:     2008-02-26 13:38:52 -0800 (Tue, 26 Feb 2008)

Log Message:
-----------
Fixed a typo

Modified Paths:
--------------
    branches/miguelrojasch/removemfa/src/main/org/openscience/cdk/qsar/descriptors/molecular/MomentOfInertiaDescriptor.java

Modified: branches/miguelrojasch/removemfa/src/main/org/openscience/cdk/qsar/descriptors/molecular/MomentOfInertiaDescriptor.java
===================================================================
--- branches/miguelrojasch/removemfa/src/main/org/openscience/cdk/qsar/descriptors/molecular/MomentOfInertiaDescriptor.java	2008-02-26 16:43:29 UTC (rev 10259)
+++ branches/miguelrojasch/removemfa/src/main/org/openscience/cdk/qsar/descriptors/molecular/MomentOfInertiaDescriptor.java	2008-02-26 21:38:52 UTC (rev 10260)
@@ -234,8 +234,8 @@
         double pri = 0.0;
         IMolecularFormula formula = MolecularFormulaManipulator.getMolecularFormula(container);
         if (Math.abs(eval[2]) > eps) pri = Math.pow(eval[0] * eval[1] * eval[2], 1.0 / 3.0);
-        else pri = Math.sqrt(eval[0] * ccf / MolecularFormulaManipulator.getTotalNaturalAbundance(formula));
-        retval.add(Math.sqrt(Math.PI * 2 * pri * ccf / MolecularFormulaManipulator.getTotalNaturalAbundance(formula)));
+        else pri = Math.sqrt(eval[0] * ccf / MolecularFormulaManipulator.getTotalExactMass(formula));
+        retval.add(Math.sqrt(Math.PI * 2 * pri * ccf / MolecularFormulaManipulator.getTotalExactMass(formula)));
 
         String[] names = {
                 "MOMI-X", "MOMI-Y", "MOMI-Z",


This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.