Changeset ff2c52 for src/Actions/GraphAction/ChemicalSpaceEvaluatorAction.cpp

Timestamp:

Apr 23, 2021, 8:55:19 PM (5 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

5196ca

Parents:

9171d8

git-author:

Frederik Heber <frederik.heber@…> (03/28/21 11:47:07)

git-committer:

Frederik Heber <frederik.heber@…> (04/23/21 20:55:19)

Message:

ParseHomologies action lists values and their energy range per key.

• i.e. we get how many values are stored per homology graph.
• DOCU: Added note in userguide.

File:

• src/Actions/GraphAction/ChemicalSpaceEvaluatorAction.cpp (modified) (2 diffs)

src/Actions/GraphAction/ChemicalSpaceEvaluatorAction.cpp

@@ -299 +299 @@
 }
 
-
-bool compareEnergyContribution(
-      const std::pair<const HomologyGraph, HomologyContainer::value_t> &a,
-      const std::pair<const HomologyGraph, HomologyContainer::value_t> &b) {
-  return a.second.energy < b.second.energy;
-}
-
 ActionState::ptr GraphChemicalSpaceEvaluatorAction::performCall() {
   /// 1. create boost::graph from graph6 string
@@ -538 +531 @@
         // list lowest energy
         const HomologyContainer::const_iterator lowest_contribution_graph =
-            std::min_element(range.first, range.second, compareEnergyContribution);
+            std::min_element(range.first, range.second, HomologyContainer::compareEnergyContribution);
         const HomologyContainer::const_iterator highest_contribution_graph =
-            std::max_element(range.first, range.second, compareEnergyContribution);
+            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 "