source: src/Fragmentation/Summation/Containers/FragmentationChargeDensity.hpp@ 45f4b6b

/*
 * FragmentationChargeDensity.hpp
 *
 *  Created on: Aug 31, 2012
 *      Author: heber
 */

#ifndef FRAGMENTATIONCHARGEDENSITY_HPP_
#define FRAGMENTATIONCHARGEDENSITY_HPP_


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

#include <map>
#include <vector>

#ifdef HAVE_JOBMARKET
#include "JobMarket/types.hpp"
#else
typedef size_t JobId_t;
#endif

#include "Fragmentation/Summation/Containers/MPQCData.hpp"
#include "Fragmentation/Summation/Containers/MPQCDataMap.hpp"
#include "Fragmentation/Summation/SetValues/Fragment.hpp"
#include "Fragmentation/Summation/SetValues/SamplingGrid.hpp"
#include "Fragmentation/Summation/IndexSet.hpp"

class KeySetsContainer;

/** This structure is a container for the summed up charge density per level.
 *
 */
struct FragmentationChargeDensity
{
  /** Prepare the orthogonal summation.
   *
   * @param fragmentData MPQCData resulting from the jobs, each associated to a job
   */
  FragmentationChargeDensity(const std::map<JobId_t,MPQCData> &fragmentData);

  /** Performs the actual orthogonal summation of the charge grids over all
   * fragments.
   *
   * @param fragmentData MPQCData resulting from the jobs, each associated to a job
   * @param KeySet KeySets of all (non-hydrogen) atoms
   * @param _zero_globalgrid zero grid to use in summation (i.e. to enforce
   *        downsample() in summation)
   */
  void operator()(
      const std::map<JobId_t,MPQCData> &fragmentData,
      const KeySetsContainer& KeySet,
      const SamplingGrid &_zero_globalgrid);

  std::vector<SamplingGrid> getFullSampledGrid();

  //!> results per level of summed up sampled grid charge
  std::vector<MPQCDataGridMap_t> Result_Grid_fused;

  //!> results per IndexSet of summed up sampled grid charge
  std::map<IndexSet::ptr, std::pair<MPQCDataGridMap_t, MPQCDataGridMap_t> > Result_perIndexSet_Grid;

private:
  /** Helper function to call OrthogonalSummation.
   *
   * \param fragmentData map of calculated jobs
   * \param KeySet container of all keysets
   * \param MatrixNrLookup map with enumerated job ids
   */
  void sumUp(
      const std::map<JobId_t,MPQCData> &fragmentData,
      const KeySetsContainer &KeySet,
      const std::map< JobId_t, size_t > &MatrixNrLookup);

  //!> lookup from job number to a consecutive index starting at 0
  std::map< JobId_t, size_t > MatrixNrLookup;
};

#endif /* FRAGMENTATIONCHARGEDENSITY_HPP_ */