source: src/Descriptors/AtomSelectionDescriptor.cpp@ 1f244c

/*
 * Project: MoleCuilder
 * Description: creates and alters molecular systems
 * Copyright (C)  2010-2012 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 <http://www.gnu.org/licenses/>.
 */

/*
 * AtomSelectionDescriptor.cpp
 *
 *  Created on: Jul 16, 2010
 *      Author: crueger
 */

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

//#include "CodePatterns/MemDebug.hpp"

#include "Descriptors/AtomSelectionDescriptor.hpp"
#include "Descriptors/AtomSelectionDescriptor_impl.hpp"

#include "Helpers/helpers.hpp"

AtomSelectionDescriptor_impl::AtomSelectionDescriptor_impl(){}

AtomSelectionDescriptor_impl::~AtomSelectionDescriptor_impl(){}

bool AtomSelectionDescriptor_impl::predicate(std::pair<atomId_t,const atom*> atom) const{
  return getSelectedAtoms().count(atom.first);
}

atom* AtomSelectionDescriptor_impl::find(){
  World::AtomSet &set = getSelectedAtoms();
  World::AtomSet::internal_iterator begin = set.begin_internal();
  return (begin!=set.end_internal())?(begin->second):0;
}

const atom* AtomSelectionDescriptor_impl::find() const {
  const World::AtomSet &set = getSelectedAtoms();
  const World::AtomSet::const_iterator begin = set.begin();
  return (begin!=set.end())?(begin->second):0;
}

std::vector<atom*> AtomSelectionDescriptor_impl::findAll(){
  std::vector<atom*> res;
  World::AtomSet &set = getSelectedAtoms();
  transform(set.begin_internal(),
           set.end_internal(),
           back_inserter(res),
           _take<atom*,World::AtomSet::value_type>::get);
  return res;
}

std::vector<const atom*> AtomSelectionDescriptor_impl::findAll() const {
  std::vector<const atom*> res;
  const World::AtomSet &set = getSelectedAtoms();
  transform(set.begin(),
           set.end(),
           back_inserter(res),
           _take<atom*,World::AtomSet::value_type>::get);
  return res;
}

World::AtomSet& AtomSelectionDescriptor_impl::getSelectedAtoms(){
  return World::getInstance().selectedAtoms;
}

const World::AtomSet& AtomSelectionDescriptor_impl::getSelectedAtoms() const{
  return World::getInstance().selectedAtoms;
}

AtomDescriptor AtomsBySelection(){
  return AtomDescriptor(AtomDescriptor::impl_ptr(new AtomSelectionDescriptor_impl()));
}