source: src/Filling/Filler.cpp@ 595cfd

/*
 * Project: MoleCuilder
 * Description: creates and alters molecular systems
 * Copyright (C)  2012 University of Bonn. All rights reserved.
 * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
 */

/*
 * Filler.cpp
 *
 *  Created on: Jan 16, 2012
 *      Author: heber
 */


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

#include "CodePatterns/MemDebug.hpp"

#include <algorithm>
#include <boost/bind.hpp>
#include <boost/lambda/lambda.hpp>
#include <sstream>
#include <vector>

#include "Filler.hpp"

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

#include "Atom/atom.hpp"
#include "ClusterInterface.hpp"
#include "Descriptors/AtomIdDescriptor.hpp"
#include "LinearAlgebra/Vector.hpp"
#include "NodeTypes.hpp"
#include "Predicates/FillPredicate.hpp"
#include "Predicates/Ops_FillPredicate.hpp"
#include "World.hpp"


/** Constructor for class Filler.
 *
 * \note We store inverted \a _predicate because we need it only for
 * remove_copy_if which works in this inverted way as desired.
 *
 * @param mesh Mesh with a NodeSet that fills its Shape
 * @param predicate predicate construct to check at each Node
 */
Filler::Filler(const Mesh &_mesh, const FillPredicate &_predicate) :
  mesh(_mesh),
  predicate(!_predicate)
{}

/** Destructor for class Filler.
 *
 */
Filler::~Filler()
{}

/** Fill in the desired Cluster at each remaining node.
 *
 * \note The cluster is non-const because it is moved to the first vacant node.
 *
 * @param copyMethod functor that knows how to copy atoms.
 * @param cluster set of atomic ids contained in a specific Shape to fill each Node with
 */
void Filler::operator()(
    CopyAtomsInterface &copyMethod,
    ClusterInterface::Cluster_impl cluster) const
{
  const NodeSet &nodes = mesh.getNodes();
  std::stringstream output;
  std::for_each( nodes.begin(), nodes.end(), output << boost::lambda::_1 << " ");
  LOG(3, "DEBUG: Listing nodes to check: " << output.str());
  if (nodes.size() == 0) {
    ASSERT(false,
      "Filler::operator() - Mesh contains no nodes.");
    return;
  }
  NodeSet FillNodes(nodes.size(), zeroVec);

  // evaluate predicate and gather into new set
  NodeSet::iterator transform_end  =
      std::remove_copy_if(nodes.begin(), nodes.end(), FillNodes.begin(), predicate );
  FillNodes.erase(transform_end, FillNodes.end());

  if (FillNodes.size() == 0) {
    ELOG(2, "For none of the nodes did the predicate return true.");
    return;
  } else {
    LOG(1, "INFO: " << FillNodes.size() << " out of " << nodes.size() << " returned true from predicate.");
  }

  // skip first node (as we must keep the original atoms)
  NodeSet::iterator iter = ++FillNodes.begin();

  // fill all other true nodes
  std::for_each(iter , FillNodes.end(),
      boost::bind(&ClusterInterface::clone, boost::cref(cluster), boost::ref(copyMethod), _1) );

  // move cluster to first node
  cluster->translate(*FillNodes.begin());
}