source: src/Actions/MoleculeAction/FillVoidWithMoleculeAction.cpp@ dc031c

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

/*
 * FillVoidWithMoleculeAction.cpp
 *
 *  Created on: May 10, 2010
 *      Author: heber
 */

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

#include "CodePatterns/MemDebug.hpp"

#include "atom.hpp"
#include "bondgraph.hpp"
#include "boundary.hpp"
#include "config.hpp"
#include "molecule.hpp"
#include "CodePatterns/Verbose.hpp"
#include "World.hpp"

#include "Parser/MpqcParser.hpp"
#include "Parser/PcpParser.hpp"
#include "Parser/PdbParser.hpp"
#include "Parser/TremoloParser.hpp"
#include "Parser/XyzParser.hpp"
#include "Parser/FormatParserStorage.hpp"

#include <iostream>
#include <string>

using namespace std;

#include "Actions/MoleculeAction/FillVoidWithMoleculeAction.hpp"

// and construct the stuff
#include "FillVoidWithMoleculeAction.def"
#include "Action_impl_pre.hpp"
/** =========== define the function ====================== */
Action::state_ptr MoleculeFillVoidWithMoleculeAction::performCall() {

  // obtain information
  getParametersfromValueStorage();

  DoLog(1) && (Log() << Verbose(1) << "Filling Box with water molecules, lengths(" << params.lengths[0] << "," << params.lengths[1] << "," << params.lengths[2] << "), distances (" << params.distances[0] << "," << params.distances[1] << "," << params.distances[2] << "), DoRotate " << params.DoRotate << "." << endl);
  // construct water molecule
  molecule *filler = World::getInstance().createMolecule();
  std::string FilenameSuffix = params.fillername.string().substr(params.fillername.string().find_last_of('.')+1, params.fillername.string().length());
  ifstream input;
  input.open(params.fillername.string().c_str());
  switch (FormatParserStorage::getInstance().getTypeFromSuffix(FilenameSuffix)) {
    case mpqc:
      {
        MpqcParser mpqcparser;
        mpqcparser.load(&input);
        break;
      }
    case pcp:
      {
        PcpParser pcpparser;
        pcpparser.load(&input);
        break;
      }
    case pdb:
      {
        PdbParser pdbparser;
        pdbparser.load(&input);
        break;
      }
    case tremolo:
      {
        TremoloParser tremoloparser;
        tremoloparser.load(&input);
        break;
      }
    case xyz:
      {
        XyzParser xyzparser;
        xyzparser.load(&input);
        break;
      }
    default:
      DoeLog(0) && (eLog()<< Verbose(0) << "Could not parse filler molecule from " << params.fillername << "." << endl);
      break;
  }
  World::MoleculeIterator iter = World::getInstance().getMoleculeIter();
  for (; iter != World::getInstance().moleculeEnd(); ++iter)
    filler = *iter; // get last molecule
  filler->SetNameFromFilename(params.fillername.string().c_str());
  World::getInstance().getConfig()->BG->ConstructBondGraph(filler);

  // call routine
  double distance[NDIM];
  for (int i=0;i<NDIM;i++)
    distance[i] = params.distances[i];
  FillVoidWithMolecule(filler, *(World::getInstance().getConfig()), distance, params.lengths[0], params.lengths[1], params.lengths[2], params.DoRotate);

  return Action::success;
}

Action::state_ptr MoleculeFillVoidWithMoleculeAction::performUndo(Action::state_ptr _state) {
//  MoleculeFillVoidWithMoleculeState *state = assert_cast<MoleculeFillVoidWithMoleculeState*>(_state.get());

//  string newName = state->mol->getName();
//  state->mol->setName(state->lastName);

  return Action::failure;
}

Action::state_ptr MoleculeFillVoidWithMoleculeAction::performRedo(Action::state_ptr _state){
  // Undo and redo have to do the same for this action
  return performUndo(_state);
}

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

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