Changeset b6f776

Timestamp:

Oct 9, 2016, 9:19:14 PM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Add_FitFragmentPartialChargesAction, Fix_ChargeSampling_PBC, Fix_FitPartialCharges

Children:

4d08b7

Parents:

dfd0f7

git-author:

Frederik Heber <heber@…> (10/09/16 21:19:12)

git-committer:

Frederik Heber <heber@…> (10/09/16 21:19:14)

Message:

FIX: PartialNucleiChargeFitter needs to reconstruct matrix after SVD.

• SVD overwrites original matrix and this causes the residuum to be calculated wrong.

File:

• src/Potentials/PartialNucleiChargeFitter.cpp (modified) (2 diffs)

src/Potentials/PartialNucleiChargeFitter.cpp

@@ -325 +325 @@
 //  LOG(4, "DEBUG: Solution vector is " << (*PotentialFromCharges) * (*PartialCharges) << ".");
 
+  LOG(2, "DEBUG: Norm of right-hand side is " << SampledPotential.Norm());
+
+  // need to reconstruct matrix as it was overwritten by SVD
+  constructMatrix();
+
   // calculate residual vector
   VectorContent residuum = (*PotentialFromCharges) * (*PartialCharges) - SampledPotential;
@@ -366 +371 @@
 void PartialNucleiChargeFitter::writeMatrix()
 {
-  constructMatrix();
+  // only construct if not yet present
+  if (PotentialFromCharges == NULL)
+    constructMatrix();
 
   // write matrix as paraview csv file file