source: src/Descriptors/MoleculeOrderDescriptor.cpp@ 6b7765

/*
 * 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/>.
 */

/*
 * MoleculeOrderDescriptor.cpp
 *
 *  Created on: Dec 7, 2010
 *      Author: heber
 */

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

//#include "CodePatterns/MemDebug.hpp"

#include "MoleculeOrderDescriptor.hpp"
#include "MoleculeOrderDescriptor_impl.hpp"

#include "molecule.hpp"

using namespace std;


MoleculeOrderDescriptor_impl::MoleculeOrderDescriptor_impl(int _id) :
  id(_id)
{}

MoleculeOrderDescriptor_impl::~MoleculeOrderDescriptor_impl()
{}

bool MoleculeOrderDescriptor_impl::predicate(const std::pair<moleculeId_t,const molecule*> _molecule) const
{
  const molecule *mol = find();
  return (mol == _molecule.second);
}

MoleculeDescriptor MoleculeByOrder(int id){
  return MoleculeDescriptor(MoleculeDescriptor::impl_ptr(new MoleculeOrderDescriptor_impl(id)));
}

World::MoleculeSet& MoleculeOrderDescriptor_impl::getMolecules()
{
  return World::getInstance().molecules;
}

const World::MoleculeSet& MoleculeOrderDescriptor_impl::getMolecules() const
{
  return World::getInstance().molecules;
}

molecule* MoleculeOrderDescriptor_impl::find() {
  World::MoleculeSet &molecules = getMolecules();

  int i=0;
  molecule *mol = NULL;
  if (id == 0) {
    return NULL;
  } else if (id > 0) {
    World::MoleculeSet::internal_iterator res = molecules.begin_internal();
    for (; res != molecules.end_internal(); ++res) { // when iterator is normal, ++ goes forward!
      ++i;
      if (id == i) {
        mol = res->second;
        break;
      }
    }
  } else {
    World::MoleculeSet::reverse_internal_iterator res = molecules.rbegin_internal();
    for (; res != molecules.rend_internal(); ++res) {  // when iterator is reverse, ++ goes backward!
      --i;
      if (id == i) {
        mol = res->second;
        break;
      }
    }
  }

  return mol;
}

const molecule* MoleculeOrderDescriptor_impl::find() const {
  const World::MoleculeSet &molecules = getMolecules();

  int i=0;
  const molecule *mol = NULL;
  if (id == 0) {
    return NULL;
  } else if (id > 0) {
    World::MoleculeSet::const_iterator res = molecules.begin();
    for (; res != molecules.end(); ++res) { // when iterator is normal, ++ goes forward!
      ++i;
      if (id == i) {
        mol = res->second;
        break;
      }
    }
  } else {
    World::MoleculeSet::const_reverse_iterator res = molecules.rbegin();
    for (; res != molecules.rend(); ++res) {  // when iterator is reverse, ++ goes backward!
      --i;
      if (id == i) {
        mol = res->second;
        break;
      }
    }
  }

  return mol;
}


vector<molecule*> MoleculeOrderDescriptor_impl::findAll(){
  molecule *res = find();
  return (res)?(vector<molecule*>(1,res)):(vector<molecule*>());
}

vector<const molecule*> MoleculeOrderDescriptor_impl::findAll() const {
  const molecule *res = find();
  return (res)?(vector<const molecule*>(1,res)):(vector<const molecule*>());
}