Changeset ff2c52

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.

Files:

• doc/userguide/userguide.xml (modified) (1 diff)
• src/Actions/GraphAction/ChemicalSpaceEvaluatorAction.cpp (modified) (2 diffs)
• src/Actions/PotentialAction/ParseHomologiesAction.cpp (modified) (1 diff)
• src/Fragmentation/Homology/HomologyContainer.cpp (modified) (1 diff)
• src/Fragmentation/Homology/HomologyContainer.hpp (modified) (1 diff)

doc/userguide/userguide.xml

@@ -2242 +2242 @@
         <para>This parses the all homologies contained in the file
         <filename>homologies.dat</filename> and <emphasis role="italic">appends</emphasis> them to the homology
-        container.</para>
+        container. It will also print all found homology graphs and the range
+        of energies calculated for them if the <link linkend="various.verbose">verbosity</link>
+        is suitably set.</para>
         <programlisting>... --save-homologies homologies.dat</programlisting>
         <para>Complementary, this stores the current contents of the homology

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 "

src/Actions/PotentialAction/ParseHomologiesAction.cpp

@@ -78 +78 @@
                   // if it's the same as the old one, skip it
                   if (olditer == iter)
-                        continue;
-                  else
-                        olditer = iter;
-                  LOG(3, "DEBUG: " << *iter);
+                    continue;
+                  else {
+              const HomologyContainer::range_t range = homology_container.getHomologousGraphs(*iter);
+              LOG(2, "DEBUG: " << *iter << " with " << std::distance(range.first, range.second) << " values.");
+        const HomologyContainer::const_iterator lowest_contribution_graph =
+            std::min_element(range.first, range.second, HomologyContainer::compareEnergyContribution);
+        const HomologyContainer::const_iterator highest_contribution_graph =
+            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.");
+                    olditer = iter;
+                  }
                 }
     }

src/Fragmentation/Homology/HomologyContainer.cpp

@@ -114 +114 @@
 }
 
+bool HomologyContainer::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;
+}
+
 // we need to explicitly instantiate the serialization functions
 BOOST_CLASS_EXPORT_IMPLEMENT(HomologyContainer)

src/Fragmentation/Homology/HomologyContainer.hpp

@@ -92 +92 @@
   };
 
+  static bool compareEnergyContribution(
+      const std::pair<const HomologyGraph, HomologyContainer::value_t> &a,
+      const std::pair<const HomologyGraph, HomologyContainer::value_t> &b);
+
 public:
   typedef std::multimap< HomologyGraph, value_t> container_t;