source: src/Dynamics/BondVectors_impl.hpp@ c41ce0

/*
 * BondVectors_impl.hpp
 *
 *  Created on: Jun 13, 2017
 *      Author: heber
 */


#ifndef DYNAMICS_BONDVECTORS_IMPL_HPP_
#define DYNAMICS_BONDVECTORS_IMPL_HPP_

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

#include "BondVectors.hpp"

#include <algorithm>

#include "Atom/atom.hpp"

BondVectors::BondVectors() :
  map_is_dirty(false),
  current_step_for_map((size_t)-1)
{}

template <class T>
void BondVectors::setFromAtomRange(
    typename T::iterator _start,
    typename T::iterator _end,
    const size_t &_step)
{
  container.clear();
  for (typename T::iterator iter = _start; iter != _end; ++iter) {
    const atom &walker = **iter;
    const BondList &ListOfBonds = walker.getListOfBondsAtStep(_step);
    container.insert(container.end(), ListOfBonds.begin(), ListOfBonds.end());
  }
  // sort and make unique
  std::sort(container.begin(), container.end());
  container.erase(std::unique(container.begin(), container.end()), container.end());
  map_is_dirty = true;
}

const BondVectors::mapped_t&
BondVectors::getBondVectorsAtStep(const size_t &_step) const
{
  if (map_is_dirty || (current_step_for_map != _step))
    recalculateBondVectorsAtStep(_step);
  return current_mapped_vectors;
}

const BondVectors::container_t&
BondVectors::getSorted() const
{
  ASSERT( !container.empty(),
      "BondVectors::getSorted() - empty internal container, not set properly?");
  return container;
}

#endif /* DYNAMICS_BONDVECTORS_IMPL_HPP_ */