source: src/Actions/FillAction/FillSphericalSurfaceAction.cpp@ 57dd40

/*
 * 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.
 */

/*
 * FillSphericalSurfaceAction.cpp
 *
 *  Created on: Mar 29, 2012
 *      Author: heber, bollerhe
 */

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

#include "CodePatterns/MemDebug.hpp"

#include "Atom/CopyAtoms/CopyAtoms_withBonds.hpp"
#include "CodePatterns/Log.hpp"
#include "Filling/Cluster.hpp"
#include "Filling/Filler.hpp"
#include "Filling/Inserter/Inserter.hpp"
#include "Filling/Inserter/SurfaceInserter.hpp"
#include "Filling/Mesh/MeshAdaptor.hpp"
#include "Filling/Predicates/IsVoidNode_FillPredicate.hpp"
#include "molecule.hpp"
#include "Shapes/BaseShapes.hpp"
#include "World.hpp"


#include <algorithm>
#include <boost/foreach.hpp>
#include <boost/function.hpp>
#include <iostream>
#include <string>
#include <vector>

#include "Actions/FillAction/FillSphericalSurfaceAction.hpp"

using namespace MoleCuilder;

// and construct the stuff
#include "FillSphericalSurfaceAction.def"
#include "Action_impl_pre.hpp"
/** =========== define the function ====================== */
Action::state_ptr FillSphericalSurfaceAction::performCall() {
  // obtain information
  getParametersfromValueStorage();

  // check for selected atoms
  // 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.");

  // center filler's tip at origin
  Vector max;
  filler->CenterEdge(&max);

  // determine center with respect to alignment axis
  Vector sum = zeroVec;
  for (molecule::iterator it2=filler->begin();it2 !=filler->end();++it2) {
    const Vector helper = (**it2).getPosition().partition(params.AlignedAxis).second;
    sum += helper;
  }
  sum *= 1./filler->size();

  // translate molecule's closest atom to origin (such that is resides on the filler spot)
  LOG(1, "DEBUG: molecule is off Alignment axis by " << sum << ", shifting ...");
  {
    Vector translater = -1.*sum;
    filler->Translate(&translater);
  }

  // create predicate, mesh, and filler
  bool successflag = false;
  {
    FillPredicate *voidnode_predicate = new FillPredicate(
        IsVoidNode_FillPredicate(
            Sphere(zeroVec, params.mindistance)
            )
        );
    Shape s = Sphere(params.center, params.radius);
    boost::function<const NodeSet ()> func = 
        boost::bind(&Shape::getHomogeneousPointsOnSurface, boost::ref(s), params.N);
    Mesh *mesh = new MeshAdaptor(func);
    Inserter *inserter = new Inserter(
        Inserter::impl_ptr(new SurfaceInserter(s, params.AlignedAxis)));

    // fill
    {
      Filler *fillerFunction = new Filler(*mesh, *voidnode_predicate, *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;
  }

  if (successflag)
    return Action::success;
  else
    return Action::failure;
}

Action::state_ptr FillSphericalSurfaceAction::performUndo(Action::state_ptr _state) {
  return Action::failure;
}

Action::state_ptr FillSphericalSurfaceAction::performRedo(Action::state_ptr _state){
  return Action::failure;
}

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

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