/*
* Project: MoleCuilder
* Description: creates and alters molecular systems
* Copyright (C) 2012 University of Bonn. All rights reserved.
*
*
* This file is part of MoleCuilder.
*
* MoleCuilder is free software: you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation, either version 2 of the License, or
* (at your option) any later version.
*
* MoleCuilder is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with MoleCuilder. If not, see .
*/
/*
* Filler.cpp
*
* Created on: Jan 16, 2012
* Author: heber
*/
// include config.h
#ifdef HAVE_CONFIG_H
#include
#endif
//#include "CodePatterns/MemDebug.hpp"
#include
#include
#include
#include
#include
#include "Filler.hpp"
#include "CodePatterns/Assert.hpp"
#include "CodePatterns/Log.hpp"
#include "Atom/atom.hpp"
#include "Box.hpp"
#include "ClusterInterface.hpp"
#include "Descriptors/AtomIdDescriptor.hpp"
#include "Inserter/Inserter.hpp"
#include "LinearAlgebra/RealSpaceMatrix.hpp"
#include "LinearAlgebra/Vector.hpp"
#include "molecule.hpp"
#include "NodeTypes.hpp"
#include "Predicates/FillPredicate.hpp"
#include "Predicates/Ops_FillPredicate.hpp"
#include "World.hpp"
Filler::Filler(const Mesh &_mesh, const FillPredicate &_predicate, const Inserter &_inserter) :
mesh(_mesh),
predicate(!_predicate),
inserter(_inserter)
{}
Filler::~Filler()
{}
bool Filler::operator()(
CopyAtomsInterface ©Method,
ClusterInterface::Cluster_impl cluster,
ClusterVector_t &ClonedClusters) 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)
return false;
NodeSet FillNodes(nodes.size(), zeroVec);
// evaluate predicates at each FillNode
{
// move filler cluster's atoms out of domain such that it does not disturb the predicate.
// we only move the atoms as otherwise two translate ShapeOps will be on top of the Shape
// which is subsequently copied to all other cloned Clusters ...
Vector BoxDiagonal;
{
const RealSpaceMatrix &M = World::getInstance().getDomain().getM();
BoxDiagonal = (M * Vector(1.,1.,1.));
BoxDiagonal -= cluster->getShape().getCenter();
BoxDiagonal *= 1. + 2.*cluster->getShape().getRadius()/BoxDiagonal.Norm(); // extend it a little further
AtomIdSet atoms = cluster->getAtoms();
for (AtomIdSet::iterator iter = atoms.begin(); iter != atoms.end(); ++iter)
(*iter)->setPosition( (*iter)->getPosition() + BoxDiagonal );
LOG(1, "INFO: Translating original cluster's atoms by " << BoxDiagonal << ".");
}
// 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());
// shift cluster back to original place
{
AtomIdSet atoms = cluster->getAtoms();
for (AtomIdSet::iterator iter = atoms.begin(); iter != atoms.end(); ++iter)
(*iter)->setPosition( (*iter)->getPosition() - BoxDiagonal );
LOG(1, "INFO: Translating original cluster's atoms back.");
}
}
if (FillNodes.size() == 0) {
ELOG(2, "For none of the nodes did the predicate return true.");
return false;
} else {
LOG(1, "INFO: " << FillNodes.size() << " out of " << nodes.size() << " returned true from predicate.");
}
// clone clusters
ClonedClusters.resize(FillNodes.size());
{
std::vector::iterator clusteriter = ClonedClusters.begin();
*clusteriter = cluster;
clusteriter++;
std::generate_n(clusteriter, FillNodes.size()-1,
boost::bind(&ClusterInterface::clone, boost::cref(cluster), boost::ref(copyMethod), zeroVec) );
}
// insert each cluster by abusing std::search a bit:
{
// we look for the subsequence of FillNodes inside clusters. If Inserter always
// returns true, we'll have the iterator pointing at first cluster
std::vector::const_iterator inserteriter =
std::search(ClonedClusters.begin(), ClonedClusters.end(), FillNodes.begin(), FillNodes.end(),
boost::bind(&Inserter::operator(), boost::cref(inserter), _1, _2));
if( inserteriter != ClonedClusters.begin()) {
ELOG(1, "Not all cloned clusters could be successfully inserted.");
return false;
}
}
// create molecules for each cluster and fill in atoms
{
std::vector molecules(ClonedClusters.size()-1, NULL);
std::generate_n(molecules.begin(), FillNodes.size()-1,
boost::bind(&World::createMolecule, World::getPointer()) );
std::vector::const_iterator clusteriter = ClonedClusters.begin();
++clusteriter;
std::vector::iterator moliter = molecules.begin();
for (;moliter != molecules.end(); ++clusteriter, ++moliter) {
AtomIdSet atoms = (*clusteriter)->getAtoms();
for (AtomIdSet::iterator iter = atoms.begin(); iter != atoms.end(); ++iter)
(*moliter)->AddAtom(*iter);
}
}
// give final statment on whether at least \a single cluster has been placed
return ( FillNodes.size() != 0);
}