Changeset 564f17

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

Files:

• Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) (2 diffs)
• Actions/GraphAction/ChemicalSpaceEvaluatorAction.cpp (modified) (1 diff)
• Actions/PotentialAction/FitCompoundPotentialAction.cpp (modified) (1 diff)
• Actions/PotentialAction/FitPotentialAction.cpp (modified) (1 diff)
• Actions/PotentialAction/ParseHomologiesAction.cpp (modified) (1 diff)
• Fragmentation/Homology/HomologyContainer.cpp (modified) (3 diffs)
• Fragmentation/Homology/HomologyContainer.hpp (modified) (5 diffs)
• Fragmentation/Homology/unittests/HomologyContainerUnitTest.cpp (modified) (3 diffs)
• FunctionApproximation/TrainingData.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;
                   }

src/Fragmentation/Homology/HomologyContainer.cpp

@@ -63 +63 @@
     out << "Graph: " << iter->first
         << ", (Fragment " << iter->second.fragment
-        << ":" << iter->second.energy
+        << ":" << iter->second.fragmentenergy
+        << ":" << iter->second.contribution
         << ":" << iter->second.charge_distribution.integral()
         << ")\n";
@@ -74 +75 @@
   if (fragment != othervalue.fragment)
     return false;
-  if (energy != othervalue.energy)
+  if (fragmentenergy != othervalue.fragmentenergy)
+    return false;
+  if (contribution != othervalue.contribution)
     return false;
   if (charge_distribution != othervalue.charge_distribution)
@@ -117 +120 @@
       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;
+  return a.second.contribution < b.second.contribution;
+}
+
+bool HomologyContainer::compareEnergy(
+      const std::pair<const HomologyGraph, HomologyContainer::value_t> &a,
+      const std::pair<const HomologyGraph, HomologyContainer::value_t> &b) {
+  return a.second.fragmentenergy < b.second.fragmentenergy;
 }
 

src/Fragmentation/Homology/HomologyContainer.hpp

@@ -60 +60 @@
     Fragment fragment;
     FragmentationEdges::edges_t edges;
-    double energy;
+    double fragmentenergy;
+    double contribution;
     bool containsGrids;
     SamplingGrid charge_distribution;
@@ -66 +67 @@
 
     value_t() :
-      energy(0.),
+      fragmentenergy(0.),
+      contribution(0.),
       containsGrids(false)
     {}
@@ -81 +83 @@
       if (version > 1)
         ar & edges;
-      ar & energy;
+      if (version <= 2)
+        ar & contribution;
+      if (version > 2) {
+        ar & fragmentenergy;
+        ar & contribution;
+      }
       if (version > 0) {
         ar & containsGrids;
@@ -96 +103 @@
       const std::pair<const HomologyGraph, HomologyContainer::value_t> &b);
 
+  static bool compareEnergy(
+      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;
@@ -229 +240 @@
 
 // version for serialized information associated to HomologyGraph
-BOOST_CLASS_VERSION(HomologyContainer::value_t, 2)
+BOOST_CLASS_VERSION(HomologyContainer::value_t, 3)
 
 #endif /* HOMOLOGYCONTAINER_HPP_ */

src/Fragmentation/Homology/unittests/HomologyContainerUnitTest.cpp

@@ -103 +103 @@
   HomologyContainer::value_t value1;
   value1.fragment = dummy1;
-  value1.energy = 1.;
+  value1.contribution = 1.;
   HomologyContainer::value_t value2;
   value2.fragment = dummy2;
-  value2.energy = 1.5;
+  value2.contribution = 1.5;
   HomologyContainer::value_t value3;
   value3.fragment = dummy;
-  value3.energy = 2.;
+  value3.contribution = 2.;
   container +=
       std::make_pair( graph, value1 ),
@@ -139 +139 @@
   HomologyContainer::value_t value;
   value.fragment = dummy;
-  value.energy = 1.;
+  value.contribution = 1.;
   newcontainer +=
       std::make_pair( graph, value );
@@ -165 +165 @@
   HomologyContainer::value_t value;
   value.fragment = dummy;
-  value.energy = 1.;
+  value.contribution = 1.;
   newcontainer +=
       std::make_pair( graph, value );

src/FunctionApproximation/TrainingData.cpp

@@ -68 +68 @@
         );
     DistanceVector.push_back( all_args );
-    const double &energy = iter->second.energy;
+    const double &energy = iter->second.contribution;
     EnergyVector.push_back( FunctionModel::results_t(1, energy) );
     // filter distances out of list of all arguments