Changeset 1356af for src/Graph

Timestamp:

Jul 12, 2017, 7:10:32 PM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Action_Thermostats, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, AutomationFragmentation_failures, Candidate_v1.6.1, ChemicalSpaceEvaluator, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Exclude_Hydrogens_annealWithBondGraph, Fix_Verbose_Codepatterns, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, Gui_displays_atomic_force_velocity, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, PythonUI_with_named_parameters, Recreated_GuiChecks, StoppableMakroAction, TremoloParser_IncreasedPrecision

Children:

0dc8bf2

Parents:

6e5b8d

git-author:

Frederik Heber <frederik.heber@…> (05/19/17 09:25:53)

git-committer:

Frederik Heber <frederik.heber@…> (07/12/17 19:10:32)

Message:

Moved BoostGraphCreator::createFromRange into extra impl module.

Location:

src/Graph

Files:

• BoostGraphCreator.cpp (modified) (2 diffs)
• BoostGraphCreator.hpp (modified) (2 diffs)
• BoostGraphCreator_impl.hpp (added)
• Makefile.am (modified) (2 diffs)

src/Graph/BoostGraphCreator.cpp

@@ -39 +39 @@
 
 #include <algorithm>
-#include <iterator>
 
 #include "CodePatterns/Assert.hpp"
-#include "CodePatterns/Log.hpp"
 
 #include "Atom/atom.hpp"
-#include "Bond/bond.hpp"
 #include "molecule.hpp"
 
@@ -105 +102 @@
 }
 
-template <typename iterator>
-void BoostGraphCreator::createFromRange(
-    const iterator &_begin,
-    const iterator &_end,
-    const size_t &_no_nodes,
-    const predicate_t &_pred
-    )
-{
-  graph = UndirectedGraph();
-
-  // add vertices
-  for(iterator iter = _begin; iter != _end; ++iter) {
-    const atomId_t atomid = (*iter)->getId();
-    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
-  for(iterator iter = _begin; iter != _end; ++iter) {
-    LOG(2, "DEBUG: Looking at atom " << (*iter)->getId());
-    const BondList& ListOfBonds = (*iter)->getListOfBonds();
-    for(BondList::const_iterator bonditer = ListOfBonds.begin();
-        bonditer != ListOfBonds.end(); ++bonditer) {
-      LOG(2, "DEBUG: Looking at bond " << *(*bonditer));
-      const atomId_t leftid = (*bonditer)->leftatom->getId();
-      const nodeId_t leftnodeid = getNodeId(leftid);
-      const atomId_t rightid = (*bonditer)->rightatom->getId();
-      const nodeId_t rightnodeid = getNodeId(rightid);
-      // only pick each bond once and evaluate predicate
-      if ((leftid == (*iter)->getId())
-          && (_pred(**bonditer))) {
-        LOG(3, "DEBUG: ADDING edge " << leftnodeid << " <-> " << rightnodeid);
-        boost::add_edge(leftnodeid, rightnodeid, graph);
-      } else {
-        LOG(3, "DEBUG: Discarding edge " << leftnodeid << " <-> " << rightnodeid);
-      }
-    }
-  }
-  LOG(2, "DEBUG: We have " << getNumVertices() << " nodes and " << getNumEdges()
-      << " edges in the molecule graph.");
-}
-
-

src/Graph/BoostGraphCreator.hpp

@@ -116 +116 @@
   nodeId_t getNodeId(const atomId_t &_atomid) const;
 
-private:
   /** General purpose function that contains the internal logic of walking the
    * bonds of a set of atoms given by \a _begin and \a _end iterators and
@@ -145 +144 @@
 };
 
+#include "BoostGraphCreator_impl.hpp"
+
 
 #endif /* GRAPH_BOOSTGRAPHCREATOR_HPP_ */

src/Graph/Makefile.am

@@ -17 +17 @@
         Graph/BoostGraphCreator.hpp \
         Graph/BoostGraphHelpers.hpp \
+        Graph/BoostGraphCreator_impl.hpp \
         Graph/BreadthFirstSearchGatherer.hpp \
         Graph/BuildInducedSubgraph.hpp \
@@ -23 +24 @@
         Graph/DepthFirstSearchAnalysis.hpp \
         Graph/ListOfLocalAtoms.hpp
-
 
 noinst_LTLIBRARIES += libMolecuilderGraph.la