Changeset fa2d7d for molecuilder/src/datacreator.cpp

Timestamp:

Oct 17, 2008, 1:22:38 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

f5d7e1

Parents:

f89a9e

Message:

Analyzer now writes usable plot and data files for shielding comparison (both relative (Delta...) and absolute).

We were able to use the ForceMatrix functions in a very straight-forward and simple manner (excellent programming if I may so :)

File:

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

molecuilder/src/datacreator.cpp

@@ -204 +204 @@
     Fragments.SumSubForces(Fragments, KeySet, BondOrder, -1.);
     // errors per atom
-    output << "#Order\t" << BondOrder+1 << endl;
+    output << endl << "#Order\t" << BondOrder+1 << endl;
     for(int j=0;j<Fragments.RowCounter[ Fragments.MatrixCounter ];j++) { 
       output << Fragments.Indices[Fragments.MatrixCounter][j] << "\t";