Changeset 564f17 for src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp

Timestamp:

Apr 28, 2021, 10:02:49 PM (4 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

5aa337

Parents:

e0e77e

git-author:

Frederik Heber <frederik.heber@…> (04/18/21 12:23:17)

git-committer:

Frederik Heber <frederik.heber@…> (04/28/21 22:02:49)

Message:

Extended HomologyContainer::value_t by fragment energy.

• renamed energy to contribution to notice all old usages.

File:

• src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) (2 diffs)

src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp

@@ -380 +380 @@
     }
     value.edges = *edgeiter;
-    value.energy = boost::fusion::at_key<MPQCDataFused::energy_total>(energyiter->second.second); // contributions
+    value.contribution = boost::fusion::at_key<MPQCDataFused::energy_total>(energyiter->second.second); // contributions
+    value.fragmentenergy = boost::fusion::at_key<MPQCDataFused::energy_total>(energyiter->second.first); // contributions
 
     // only store sampled grids if desired
@@ -442 +443 @@
       output << "DEBUG: graph " << iter->first
           << " has Fragment " << iter->second.fragment
-          << ", associated energy " << iter->second.energy;
+          << ", associated energy contribution " << iter->second.contribution;
       if (iter->second.containsGrids)
 #if defined(HAVE_JOBMARKET) && defined(HAVE_VMG)