Changeset d83d64 for src/Graph/BoostGraphCreator.cpp

Timestamp:

Jun 21, 2018, 9:12:08 AM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Children:

a951f3

Parents:

8d56a6

git-author:

Frederik Heber <frederik.heber@…> (09/26/17 22:30:01)

git-committer:

Frederik Heber <frederik.heber@…> (06/21/18 09:12:08)

Message:

Added Graph6Reader, extended BoostGraphCreator, added ChemicalSpaceEvaluatorAction.

• TESTS: due to new option "graph6" containing a digit we needed to modify moltest_check.py to also scan for digits and not just letters.

File:

• src/Graph/BoostGraphCreator.cpp (modified) (2 diffs)

src/Graph/BoostGraphCreator.cpp

@@ -43 +43 @@
 
 #include "Atom/atom.hpp"
+#include "Graph/Graph6Reader.hpp"
 #include "molecule.hpp"
 
@@ -94 +95 @@
 }
 
+void BoostGraphCreator::createFromGraph6String(
+    const std::string &_graph_string)
+{
+  Graph6Reader reader;
+  {
+    std::stringstream inputstream(_graph_string);
+    reader(inputstream);
+  }
+
+  graph = UndirectedGraph();
+
+  // add nodes
+  for(int numbers = 0; numbers < reader.get_num_nodes(); ++numbers) {
+    const atomId_t atomid = numbers;
+    Vertex v = boost::add_vertex(atomid, graph);
+    const atomId_t vertexname = boost::get(boost::get(boost::vertex_name, graph), v);
+    const nodeId_t vertexindex = boost::get(boost::get(boost::vertex_index, graph), v);
+    LOG(2, "DEBUG: Adding node " << vertexindex << " associated to atom #" << vertexname);
+    ASSERT( vertexname == atomid,
+        "BoostGraphCreator::createFromRange() - atomid "+toString(atomid)
+        +" is not name of vertex "+toString(vertexname)+".");
+    atomids_nodeids.insert( std::make_pair(vertexname, vertexindex) );
+  }
+
+  // add edges
+  const Graph6Reader::edges_t &edges = reader.get_edges();
+  for(Graph6Reader::edges_t::const_iterator iter = edges.begin();
+      iter != edges.end(); ++iter) {
+    // graph6 contains only upper triangle of adjacency matrix, hence add only once
+    const nodeId_t leftnodeid = iter->first;
+    const nodeId_t rightnodeid = iter->second;
+    boost::add_edge(leftnodeid, rightnodeid, graph);
+  }
+}
+
 BoostGraphCreator::nodeId_t BoostGraphCreator::getNodeId(
     const atomId_t &_atomid) const