Changeset 6ce722 for molecuilder

Timestamp:

Oct 30, 2008, 4:17:23 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

09f4dc

Parents:

ab64f4

git-author:

Frederik Heber <heber@…> (10/30/08 01:01:04)

git-committer:

Frederik Heber <heber@…> (10/30/08 16:17:23)

Message:

Analyzer now produces data file with Frobenius norm of hessian matrix.

File:

• molecuilder/src/analyzer.cpp (modified) (1 diff)

molecuilder/src/analyzer.cpp

@@ -260 +260 @@
     if (!CreateDataDeltaHessianOrderPerAtom(Hessian, HessianFragments, KeySet, argv[3], "DeltaHessian_xx-Order", "Plot of error between approximated hessian and full hessian versus the Bond Order", datum)) return 1;
 
+    if (!CreateDataDeltaFrobeniusOrderPerAtom(Hessian, HessianFragments, KeySet, argv[3], "DeltaFrobeniusHessian_xx-Order", "Plot of error between approximated hessian and full hessian in the frobenius norm versus the Bond Order", datum)) return 1;
+
     // ++++++++++++++++++++++++++++++++++++++Plotting Hessian vs. Order
     if (!CreateDataHessianOrderPerAtom(HessianFragments, KeySet, argv[3], "Hessian_xx-Order", "Plot of approximated hessian versus the Bond Order", datum)) return 1;