Changeset 0b7036 for src/FunctionApproximation

Timestamp:

Oct 3, 2016, 11:13:52 AM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Fix_FitPotential_needs_atomicnumbers

Children:

11bab4

Parents:

be20db

git-author:

Frederik Heber <heber@…> (10/03/16 11:13:49)

git-committer:

Frederik Heber <heber@…> (10/03/16 11:13:52)

Message:

Added getSubgraph() to all EmpiricalPotentials.

• this encodes the specific bonding structure which this potential represents and which allows finding all(!) subgraphs within the fragment graph in the correct manner.

File:

• src/FunctionApproximation/Extractors.cpp (modified) (2 diffs)

src/FunctionApproximation/Extractors.cpp

@@ -43 +43 @@
 #include <boost/bind.hpp>
 #include <boost/foreach.hpp>
+#include <boost/graph/adjacency_list.hpp>
 
 #include "CodePatterns/Assert.hpp"
@@ -195 +196 @@
     }
     LOG(4, "DEBUG: Created unique types as keys " << UniqueTypes << ".");
+
+    /// turn fragment into graph from the known edges
+    boost::adjacency_list<> fragmentgraph(_types.size());
+    for(FunctionModel::arguments_t::const_iterator iter = args.begin();
+        iter != args.end(); ++iter)
+      boost::add_edge(iter->indices.first, iter->indices.second, fragmentgraph);
+    boost::graph_traits < boost::adjacency_list <> >::vertex_iterator i, end;
+    boost::graph_traits < boost::adjacency_list <> >::adjacency_iterator ai, a_end;
+    boost::property_map < boost::adjacency_list <>, boost::vertex_index_t >::type
+        index_map = boost::get(boost::vertex_index, fragmentgraph);
 
     /// Finally, we use the unique key list to pick corresponding arguments from the map