Changeset 9171d8

Timestamp:

Apr 23, 2021, 8:53:22 PM (5 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

ff2c52

Parents:

1be100

git-author:

Frederik Heber <frederik.heber@…> (03/27/21 22:52:52)

git-committer:

Frederik Heber <frederik.heber@…> (04/23/21 20:53:22)

Message:

Using lowest contribution found in homology container.

• also listing range of energy contributions found.
• DOCU: Made note in userguide.

Files:

• doc/userguide/userguide.xml (modified) (1 diff)
• src/Actions/GraphAction/ChemicalSpaceEvaluatorAction.cpp (modified) (2 diffs)

doc/userguide/userguide.xml

@@ -1345 +1345 @@
         whether the molecule candidate is stable or not. Note that this requires
         that a suitable homology container file has been loaded first that contains
-        all necessary fragments.</para>
+        all necessary fragments. If multiple entries and thus multiple energies
+        are present for a given fragment, then the lowest energy is taken for the
+        summation.</para>
         <note>The graph is automatically saturated with hydrogens in obeying
         the octet rule, i.e. hydrogen should not be given in the list of elements.</note>

src/Actions/GraphAction/ChemicalSpaceEvaluatorAction.cpp

@@ -300 +300 @@
 
 
+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
@@ -530 +536 @@
         ELOG(1, "Cannot find fragment graph " << nodes_graph << " to graph " << elementnumbers);
       } else {
-        // list first energy
-        LOG(1, "Fragment graph " << nodes_graph << " has contribution " << range.first->second.energy);
-        total_energy += range.first->second.energy;
+        // list lowest energy
+        const HomologyContainer::const_iterator lowest_contribution_graph =
+            std::min_element(range.first, range.second, compareEnergyContribution);
+        const HomologyContainer::const_iterator highest_contribution_graph =
+            std::max_element(range.first, range.second, 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;
       }
     }