source: src/Actions/FillAction/FillRegularGridAction.cpp@ 896f4a

/*
 * Project: MoleCuilder
 * Description: creates and alters molecular systems
 * Copyright (C)  2010-2012 University of Bonn. All rights reserved.
 * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
 */

/*
 * FillRegularGridAction.cpp
 *
 *  Created on: Jan 12, 2012
 *      Author: heber
 */

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

#include "CodePatterns/MemDebug.hpp"

#include "Atom/atom.hpp"
#include "Atom/CopyAtoms/CopyAtoms_withBonds.hpp"
#include "CodePatterns/Log.hpp"
#include "Descriptors/MoleculeOrderDescriptor.hpp"
#include "Filling/Cluster.hpp"
#include "Filling/Filler.hpp"
#include "Filling/Inserter/Inserter.hpp"
#include "Filling/Inserter/RandomInserter.hpp"
#include "Filling/Mesh/CubeMesh.hpp"
#include "Filling/Predicates/IsInsideSurface_FillPredicate.hpp"
#include "Filling/Predicates/IsVoidNode_FillPredicate.hpp"
#include "Filling/Predicates/Ops_FillPredicate.hpp"
#include "LinkedCell/linkedcell.hpp"
#include "LinkedCell/PointCloudAdaptor.hpp"
#include "molecule.hpp"
#include "MoleculeListClass.hpp"
#include "Parser/FormatParserInterface.hpp"
#include "Parser/FormatParserStorage.hpp"
#include "Shapes/BaseShapes.hpp"
#include "Tesselation/tesselation.hpp"
#include "Tesselation/BoundaryLineSet.hpp"
#include "Tesselation/BoundaryTriangleSet.hpp"
#include "Tesselation/CandidateForTesselation.hpp"
#include "World.hpp"


#include <algorithm>
#include <iostream>
#include <string>
#include <vector>

#include "Actions/FillAction/FillRegularGridAction.hpp"

using namespace MoleCuilder;

// and construct the stuff
#include "FillRegularGridAction.def"
#include "Action_impl_pre.hpp"
/** =========== define the function ====================== */
Action::state_ptr FillRegularGridAction::performCall() {
  typedef std::vector<atom*> AtomVector;

  // obtain information
  getParametersfromValueStorage();

  // get all present atoms for UndoState
  AtomVector presentatoms = World::getInstance().getAllAtoms();

  // get the filler molecule and move to origin
  const std::vector< molecule *> molecules = World::getInstance().getSelectedMolecules();
  if (molecules.size() != 1) {
    ELOG(1, "No exactly one molecule selected, aborting,");
    return Action::failure;
  }
  molecule *filler = *(molecules.begin());
  LOG(1, "INFO: Chosen molecule has " << filler->size() << " atoms.");

  // check for selected molecules and create surfaces from them
  std::vector<atom *> atoms(World::getInstance().getSelectedAtoms());
  FillPredicate * surface_predicate = NULL;
  LinkedCell_deprecated * LC = NULL;
  Tesselation * TesselStruct = NULL;
  if (params.SphereRadius != 0.) {
    if ( molecules.size() == 0) {
      ELOG(1, "You have given a sphere radius " << params.SphereRadius
          << " != 0, but have not select any molecules.");
    }
    // create adaptor for the selected atoms
    PointCloudAdaptor< std::vector<atom *> > cloud(&atoms, std::string("Selected atoms"));

    // create tesselation
    LC = new LinkedCell_deprecated(cloud, 2.*params.SphereRadius);
    TesselStruct = new Tesselation;
    (*TesselStruct)(cloud, params.SphereRadius);

    // and create predicate
    surface_predicate = new FillPredicate( IsInsideSurface_FillPredicate( *TesselStruct, *LC ) );
  }

  // create predicate, mesh, and filler
  bool successflag = false;
  {
    FillPredicate *voidnode_predicate = new FillPredicate(
        IsVoidNode_FillPredicate(
            Sphere(zeroVec, params.mindistance)
            )
        );
    FillPredicate Andpredicate = (*voidnode_predicate);
    if (surface_predicate != NULL)
      Andpredicate = (Andpredicate) && !(*surface_predicate);
    Mesh *mesh = new CubeMesh(params.counts, params.offset, World::getInstance().getDomain().getM());
    Inserter *inserter = new Inserter(
        Inserter::impl_ptr(
            new RandomInserter(
                params.RandAtomDisplacement,
                params.RandMoleculeDisplacement,
                params.DoRotate)
            )
        );

    // fill
    {
      Filler *fillerFunction = new Filler(*mesh, Andpredicate, *inserter);
      ClusterInterface::Cluster_impl cluster( new Cluster( filler->getAtomIds(), filler->getBoundingShape()) );
      CopyAtoms_withBonds copyMethod;
      successflag = (*fillerFunction)(copyMethod, cluster);
      delete fillerFunction;
    }

    // remove
    delete mesh;
    delete inserter;
    delete voidnode_predicate;
    delete surface_predicate;
    delete LC;
    delete TesselStruct;
  }

  // generate list of newly created atoms
  // (we can in general remove more quickly from a list than a vector)
  AtomVector filleratoms = World::getInstance().getAllAtoms();
//  LOG(0, filleratoms.size() << " atoms are present.");
  std::list<atom *> filleratoms_list;
  std::copy( filleratoms.begin(),  filleratoms.end(), std::back_inserter( filleratoms_list ));
//  LOG(0, filleratoms_list.size() << " atoms have been copied.");
  for (AtomVector::const_iterator iter = presentatoms.begin();
      iter != presentatoms.end();
      ++iter) {
    filleratoms_list.remove(*iter);
  }
//  LOG(0, filleratoms_list.size() << " atoms left after removal.");
  filleratoms.clear();
  std::copy(filleratoms_list.begin(), filleratoms_list.end(), std::back_inserter( filleratoms ));

//  LOG(0, filleratoms.size() << " atoms have been inserted.");

  if (successflag)
    return Action::state_ptr(new FillRegularGridState(filleratoms,params));
  else
    return Action::failure;
}

Action::state_ptr FillRegularGridAction::performUndo(Action::state_ptr _state) {
//  FillRegularGridState *state = assert_cast<FillRegularGridState*>(_state.get());
//
//  BOOST_FOREACH(atom *_atom, state->filleratoms) {
//    World::getInstance().destroyAtom(Walker);
//  }
//
//  // as atoms and atoms from state are removed, we have to create a new one
//  std::vector<atom*> filleratoms;
//  return Action::state_ptr(new FillRegularGridState(filleratoms,state->params));
  return Action::failure;
}

Action::state_ptr FillRegularGridAction::performRedo(Action::state_ptr _state){
  //FillRegularGridState *state = assert_cast<FillRegularGridState*>(_state.get());

  return Action::failure;
  //return Action::state_ptr(_state);
}

bool FillRegularGridAction::canUndo() {
  return false;
}

bool FillRegularGridAction::shouldUndo() {
  return false;
}
/** =========== end of function ====================== */