Changeset 564f17 for src/Actions

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.

Location:

src/Actions

Files:

• FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) (2 diffs)
• GraphAction/ChemicalSpaceEvaluatorAction.cpp (modified) (1 diff)
• PotentialAction/FitCompoundPotentialAction.cpp (modified) (1 diff)
• PotentialAction/FitPotentialAction.cpp (modified) (1 diff)
• PotentialAction/ParseHomologiesAction.cpp (modified) (1 diff)

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)

src/Actions/GraphAction/ChemicalSpaceEvaluatorAction.cpp

@@ -535 +535 @@
             std::max_element(range.first, range.second, HomologyContainer::compareEnergyContribution);
         LOG(2, "INFO: Fragment graph " << nodes_graph << " has energy contributions from "
-            << lowest_contribution_graph->second.energy << " Ht till "
-            << highest_contribution_graph->second.energy << " Ht, picking lowest.");
-        total_energy += lowest_contribution_graph->second.energy;
+            << lowest_contribution_graph->second.contribution << " Ht till "
+            << highest_contribution_graph->second.contribution << " Ht, picking lowest.");
+        total_energy += lowest_contribution_graph->second.contribution;
       }
     }

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()
         << ".");

src/Actions/PotentialAction/FitPotentialAction.cpp

@@ -130 +130 @@
     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()
         << ".");

src/Actions/PotentialAction/ParseHomologiesAction.cpp

@@ -87 +87 @@
             std::max_element(range.first, range.second, HomologyContainer::compareEnergyContribution);
         LOG(3, "DEBUG: Energy contributions range from "
-            <<  lowest_contribution_graph->second.energy << " Ht to "
-            << highest_contribution_graph->second.energy << " Ht.");
+            <<  lowest_contribution_graph->second.contribution << " Ht to "
+            << highest_contribution_graph->second.contribution << " Ht.");
                     olditer = iter;
                   }