Changeset 564f17 for src/Actions/PotentialAction/FitCompoundPotentialAction.cpp

Timestamp:

Apr 28, 2021, 10:02:49 PM (5 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/PotentialAction/FitCompoundPotentialAction.cpp (modified) (1 diff)

src/Actions/PotentialAction/FitCompoundPotentialAction.cpp

@@ -78 +78 @@
     LOG(1, "INFO: graph " << iter->first
         << " has Fragment " << iter->second.fragment
-        << ", associated energy " << iter->second.energy
+        << ", associated energy " << iter->second.contribution
         << ", and sampled grid integral " << iter->second.charge_distribution.integral()
         << ".");