Changeset d951a5 for src/Actions/GraphAction/ChemicalSpaceEvaluatorAction.cpp

Timestamp:

Apr 23, 2021, 8:51:43 PM (5 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

1be100

Parents:

0f9eb0

git-author:

Frederik Heber <frederik.heber@…> (03/27/21 14:54:53)

git-committer:

Frederik Heber <frederik.heber@…> (04/23/21 20:51:43)

Message:

FIX: Small changes to ChemicalSpaceEvaluatorAction.

• discarding degree combination before we begin calculating the fragment

energy.

• made the log info more specific and easier to read.
• FIX: CSE used wrong graph when generating the homology graph key.

File:

• src/Actions/GraphAction/ChemicalSpaceEvaluatorAction.cpp (modified) (9 diffs)

src/Actions/GraphAction/ChemicalSpaceEvaluatorAction.cpp

@@ -160 +160 @@
 static SaturatedGraph saturateGraph(
     const graph_type &graph,
-    const Extractors::nodes_t &nodes,
     const BoostGraphCreator::name_map_t &name_map,
     const Extractors::type_index_lookup_t &type_index_lookup,
@@ -192 +191 @@
   }
 
+  LOG(2, "DEBUG: Saturating graph with " << boost::num_vertices(newgraph.saturated_graph) << " nodes.");
   size_t no_nodes = boost::num_vertices(newgraph.saturated_graph);
   // step through every node, sum up its degrees
@@ -406 +406 @@
   }
 
+  // put all nodes in a list
+  Extractors::nodes_t nodes;
+  for (size_t nodeid = 0; nodeid < nodes_in_graph; ++nodeid) {
+    nodes.insert(nodeid);
+  }
+
   typedef std::vector<
       std::pair<
@@ -416 +422 @@
       degrees_iter != list_of_edge_degrees.end(); ++degrees_iter) {
     const degrees_t &current_degrees = *degrees_iter;
+    LOG(2, "DEBUG: Current degree combination is " << current_degrees);
+
+    // saturate subgraph: add to nodes, add to type_index_lookup, index_map
+      // saturate any leftover valence with hydrogen nodes
+    SaturatedGraph fullgraph =
+        saturateGraph(graph, name_map,
+            type_index_lookup, type_valence_map, edge_index,
+            edges, current_degrees);
+
+    // don't add if one of the node's valence cannot be fulfilled
+    if (!fullgraph.ValencesAllFulfilled) {
+      LOG(2, "DEBUG: The degree combination " << current_degrees << " can NOT be fulfilled.");
+      continue;
+    } else {
+      LOG(2, "DEBUG: The degree combination is admissable.");
+    }
+
 
     // simply sum up the contributions from all fragments for the total energy
@@ -426 +449 @@
         nodesiter != set_of_nodes.end(); ++nodesiter) {
       const Extractors::nodes_t &current_nodes = *nodesiter;
-      LOG(2, "DEBUG: Nodes for graph are " << current_nodes);
+      LOG(2, "DEBUG: Fragment nodes for graph are " << current_nodes);
 
       // create subgraph
@@ -438 +461 @@
         for (; viter != vend; ++viter) {
           const atomId_t vindex = boost::get(new_name_map, *viter);
-          LOG(4, "DEBUG: Copied node has index " << vindex);
+          LOG(4, "DEBUG: Copied node in fragment has index " << vindex);
         }
       }
@@ -444 +467 @@
       // saturate subgraph: add to nodes, add to type_index_lookup, index_map
         // saturate any leftover valence with hydrogen nodes
-      SaturatedGraph fullgraph =
-          saturateGraph(newgraph, current_nodes, new_name_map,
+      SaturatedGraph fragmentgraph =
+          saturateGraph(newgraph, new_name_map,
               type_index_lookup, type_valence_map, edge_index,
               edges, current_degrees);
 
       // don't add if one of the node's valence cannot be fulfilled
-      if (!fullgraph.ValencesAllFulfilled)
-        continue;
+      ASSERT(fragmentgraph.ValencesAllFulfilled,
+          "GraphChemicalSpaceEvaluatorAction::performCall() - encountered subgraph whose valences cannot be fulfilled.");
 
       const Extractors::index_map_t subgraph_index_map =
-          boost::get(boost::vertex_index, fullgraph.saturated_graph);
-      const BoostGraphCreator::name_map_t subgraph_name_map =
-          boost::get(boost::vertex_name, fullgraph.saturated_graph);
+          boost::get(boost::vertex_index, fragmentgraph.saturated_graph);
+      // const BoostGraphCreator::name_map_t subgraph_name_map =
+      //    boost::get(boost::vertex_name, fragmentgraph.saturated_graph);
 
       Extractors::nodes_t saturated_nodes;
       BoostGraphCreator::vertex_iter viter, vend;
-      boost::tie(viter, vend) = boost::vertices(fullgraph.saturated_graph);
+      boost::tie(viter, vend) = boost::vertices(fragmentgraph.saturated_graph);
       for (; viter != vend; ++viter) {
         const Extractors::node_t vindex = boost::get(subgraph_index_map, *viter);
-        LOG(4, "DEBUG: Adding node index " << vindex << " to saturated nodes list.");
+        LOG(4, "DEBUG: Adding fragment node index " << vindex << " of type "
+            << Extractors::getParticleTypeToNode(fragmentgraph.type_index_lookup, vindex)
+            << " to saturated fragment nodes list.");
         saturated_nodes.insert(vindex);
       }
@@ -470 +495 @@
           Extractors::createHomologyGraphFromNodes(
               saturated_nodes,
-              fullgraph.type_index_lookup,
-              fullgraph.saturated_graph,
+              fragmentgraph.type_index_lookup,
+              fragmentgraph.saturated_graph,
               subgraph_index_map);
-      LOG(2, "DEBUG: Looking for graph " << nodes_graph);
+      LOG(2, "DEBUG: Looking for fragment graphs " << nodes_graph << " in homology container.");
 
       /// Query HomologyContainer for this HomologyGraph.
@@ -487 +512 @@
       }
     }
-    LOG(1, "The graph with degrees " << *degrees_iter << " has a total energy of " << total_energy);
+    LOG(1, "The graph with degrees " << current_degrees << " has a total BOSSANOVA energy of " << total_energy);
   }