source: src/Fragmentation/Exporters/ExportGraph_ToJobs.hpp@ 7294dc

/*
 * ExportGraph_ToJobs.hpp
 *
 *  Created on: 08.03.2012
 *      Author: heber
 */

#ifndef EXPORTGRAPH_TOJOBS_HPP_
#define EXPORTGRAPH_TOJOBS_HPP_

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

#include <string>
#include <vector>

#include "Fragmentation/HydrogenSaturation_enum.hpp"
#include "Fragmentation/Exporters/ExportGraph.hpp"
#include "Fragmentation/Summation/SetValues/SamplingGridProperties.hpp"
#include "LinearAlgebra/Vector.hpp"

class ExportGraph_ToJobsTest;

/** ExportGraph_ToJobs implements an ExportGraph by sending the created
 * configurations of fragmentary systems as jobs to a server.
 *
 */
class ExportGraph_ToJobs : public ExportGraph
{
  //!> grant unit test access
  friend class ExportGraph_ToJobsTest;
public:
  /** Constructor for ExportGraph_ToJobs.
   *
   * Sets default level.
   *
   * \param _graph Graph with all KeySet's
   * \param _treatment whether hydrogen is excluded in the _graph or not
   * \param _saturation whether we saturate dangling bonds or not
   * \param _globalsaturationpositions possibly empty map with global information
   *        where to place saturation hydrogens to fulfill consistency principle
   */
  ExportGraph_ToJobs(
      const Graph &_graph,
      const enum HydrogenTreatment _treatment,
      const enum HydrogenSaturation _saturation,
      const SaturatedFragment::GlobalSaturationPositions_t &_globalsaturationpositions);
  virtual ~ExportGraph_ToJobs();

        bool operator()();

        /** Sets the level for the sampling of the density.
         *
         * \param _level level to set
         */
  void setLevel(const size_t _level) { level = _level; }

  /** Sets how far apart discrete points may be at most per axis.
   *
   * \param _max_meshwidth maximum allowed mesh width.
   */
  void setMaximumMeshWidth(const double _max_meshwidth) { max_meshwidth = _max_meshwidth; }

  /** Helper to get the global domain grid from the current simulation box.
   *
   * Grid extensions are obtained from World::getDomain(). Level from parameter.
   *
   * \param _level level for this SamplingGrid
   * \return domain grid as SamplingGridProperties
   */
  static SamplingGridProperties getDomainGrid(const int _level);

private:

  /** Helper function to get the discrete extent of the grid that
   * captures the whole of the fragment inside \a _minmax, and some
   * additional boundary \a _minimum_empty_boundary for a given
   * domain \a _domain with some grid level. If the fragment is larger than
   * the empty boundary, we make the small fragment grid at most three times
   * the extent of the fragment.
   *
   * We need to maintain the following properties:
   * -# the fragment grid's begin and end need to reside (exactly) on grid points
   *    of the global \a _domain
   * -# the length of the fragment grid in \a _domain's deltas needs to be a
   *    power of 2.
   *
   * In order to achieve these, we use the center of the fragment obtained from
   * its extensions in \a _minmax and convert it to the next lower and upper grid
   * points on \a _domain. For increasing powers of 2 we check the extent of the
   * gridpoints by going half of the gridpoints back and forth relative to these
   * center grid points. If their length relative to \a _domain's delta is
   * sufficient to capture the desired extent of fragment, namely \a _minmax
   * including \a _minimum_empty_boundary, we are done. We need to do this
   * iteratively, as the fragment grid may exceed \a _domain's begin or end
   * and shifting is required.
   *
   * \param _minmax minimum and maximum components of fragment's bounding box
   * \param _domain grid with begin and end components and grid level
   * \param _minimum_empty_boundary additional empty boundary around fragment
   * \return grid with begin and end points and and grid level to have same spacing as domain
   */
  static SamplingGridProperties getGridExtentsForGivenBoundingBox(
      const std::pair<Vector, Vector> &_minmax,
      const SamplingGridProperties &_domain,
      const double & _minimum_empty_boundary);

  /** Helper function to calculate the required grid level for a fragment \a _grid
   * such that is discretization mesh width is below the acceptable \a _max_meshwidth.
   *
   * \param _grid grid properties of the fragment, sets its level on return
   * \param _max_meshwidth uppermost acceptable mesh width
   */
  static void setAcceptableFragmentLevel(
      SamplingGridProperties &_grid,
      const double &_max_meshwidth);

  //>! log of two
  static const double log_two;

private:
  //!> resolution of sampled electron density as \f$2^{\mathrm{level}}\f$
  size_t level;
  //!> maximum allowed mesh width, i.e. discrete points may be at most that far part per axis
  double max_meshwidth;
  //!> desired minimum empty boundary around the fragment
  const double minimum_empty_boundary;
};

#endif /* EXPORTGRAPH_TOJOBS_HPP_ */