source: src/Jobs/MPQCJob.hpp@ 91c409

/*
 * MPQCJob.hpp
 *
 *  Created on: Jul 10, 2012
 *      Author: heber
 */

#ifndef MPQCJOB_HPP_
#define MPQCJOB_HPP_


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

#include "boost/serialization/export.hpp"

#ifdef HAVE_JOBMARKET
#include "JobMarket/Jobs/FragmentJob.hpp"
#else
#include "Jobs/JobMarket/FragmentJob.hpp"
#endif

#include "Fragmentation/Summation/SetValues/SamplingGridProperties.hpp"
#include "Fragmentation/Summation/Containers/MPQCData.hpp"

#include <string>

/** This class encapsulates a MPQC Job.
 *
 */
class MPQCJob : public FragmentJob
{
public:
  MPQCJob(
      const JobId_t _JobId,
      const std::string &_inputfile,
      const double _begin[NDIM],
      const double _end[NDIM],
      const int _level,
      const int _verbose);
  virtual ~MPQCJob();

  FragmentResult::ptr Work();

  //!> whether to actually sample the density
  MPQCData::DoLongrange_t DoLongrange;

  //!> whether to sample just the valence or the total electron and nuclei density
  MPQCData::DoValenceOnly_t DoValenceOnly;

  //!> verbosity level of mpqc: 0 will mute all std out
  int verbose;

private:
  //!> contents of inputfile
  const std::string inputfile;
  //!> information for how to sample the density
  const SamplingGridProperties grid;

private:
  /** private default cstor for serialization only
   */
  MPQCJob();

  friend class boost::serialization::access;
  // serialization
  template <typename Archive>
  void serialize(Archive& ar, const unsigned int version)
  {
    ar & boost::serialization::base_object<FragmentJob>(*this);
    ar & DoLongrange;
    ar & DoValenceOnly;
    ar & verbose;
    ar & const_cast<std::string &>(inputfile);
    ar & const_cast<SamplingGridProperties &>(grid);
  }
};

// we need to give this class a unique key for serialization
// its is only serialized through its base class FragmentJob
BOOST_CLASS_EXPORT_KEY(MPQCJob)

#endif /* MPQCJOB_HPP_ */