source: src/Graph/BoostGraphCreator_impl.hpp@ 5fa1e86

/*
 * BoostGraphCreator_impl.hpp
 *
 *  Created on: May 18, 2017
 *      Author: heber
 */


#ifndef GRAPH_BOOSTGRAPHCREATOR_IMPL_HPP_
#define GRAPH_BOOSTGRAPHCREATOR_IMPL_HPP_

// include config.h
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif

#include "BoostGraphCreator.hpp"

#include "CodePatterns/Assert.hpp"
#include "CodePatterns/Log.hpp"

#include "Atom/atom.hpp"
#include "Bond/bond.hpp"

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.");
}


#endif /* GRAPH_BOOSTGRAPHCREATOR_IMPL_HPP_ */