source: src/Python/getSelectedAtomPositions.cpp@ 13e5be

/*
 * Project: MoleCuilder
 * Description: creates and alters molecular systems
 * Copyright (C)  2020 Frederik Heber. 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 <http://www.gnu.org/licenses/>.
 */

/*
 * getSelectedAtomPositions.cpp
 *
 *  Created on: Nov 17, 2020
 *      Author: heber
 */

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

//#include "CodePatterns/MemDebug.hpp"

#include "modules.hpp"

#include "CodePatterns/Log.hpp"

#include "LinearAlgebra/Vector.hpp"
#include "LinearAlgebra/VectorContent.hpp"

#include "Atom/atom.hpp"
#include "World.hpp"

#include <string>

/** =========== define the function ====================== */
MoleCuilder::detail::atomPositionsVec MoleCuilder::detail::module_getSelectedAtomPositions()
{
  atomPositionsVec returnvalues;
  for(World::AtomSelectionConstIterator iter = World::getInstance().beginAtomSelection();
      iter != World::getInstance().endAtomSelection();
      ++iter) {
    const Vector &vec = iter->second->getPosition();
    returnvalues.push_back(
        std::vector<double>(
          vec.get()->const_Pointer(0),
          vec.get()->const_Pointer(2)+1
        )
      );
  }
  return returnvalues;
}