source: src/Descriptors/MoleculeOrderDescriptor.cpp@ 1a0987

/*
 * 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.
 */

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

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

#include "Helpers/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(std::pair<moleculeId_t,molecule*> _molecule)
{
  molecule *mol = find();
  return (mol == _molecule.second);
}

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

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

  int i=0;
  molecule *mol = NULL;
  if (id > 0) {
    World::MoleculeSet::const_iterator res = molecules.begin();
    for (; res != molecules.end(); ++res) {
      ++i;
      if (id == i)
        break;
    }
    mol = res->second;
  } else {
    World::MoleculeSet::const_reverse_iterator res = molecules.rbegin();
    for (; res != molecules.rend(); --res) {
      --i;
      if (id == i)
        break;
    }
    mol = res->second;
  }

  return mol;
}

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