PNatLigPoseOptEData.hh

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// vi: set ts=2 noet:
//
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// (c) For more information, see http://www.rosettacommons.org. Questions about this can be
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/// @file   protocols/optimize_weights/PNatLigPoseOptEData.hh
///
/// @brief
/// @author Ian W. Davis


#ifndef INCLUDED_protocols_optimize_weights_PNatLigPoseOptEData_hh
#define INCLUDED_protocols_optimize_weights_PNatLigPoseOptEData_hh

#include <protocols/optimize_weights/PNatLigPoseOptEData.fwd.hh>
#include <protocols/optimize_weights/OptEData.hh>

#include <utility/vector1.hh>


namespace protocols {
namespace optimize_weights {


///@brief
///
///@details
///
class PNatLigPoseOptEData : public PNatStructureOptEData
{
public:

  PNatLigPoseOptEData();
  virtual ~PNatLigPoseOptEData();

  // my invention to avoid code duplication
  virtual
  Real
  do_score(
    std::ostream & ostr,
    Multivec const & component_weights,
    Multivec const & vars,
    Multivec & dE_dvars,
    /// Basically, turn over all the private data from OptEMultiFunc
    Size const num_energy_dofs,
    int const num_ref_dofs,
    int const num_total_dofs,
    EnergyMap const & fixed_terms,
    ScoreTypes const & score_list,
    ScoreTypes const & fixed_score_list,
    bool const print
  ) const;

  // inherited from OptEPositionData
  virtual
  Real
  get_score(
    Multivec const & component_weights,
    Multivec const & vars,
    Multivec & dE_dvars,
    /// Basically, turn over all the private data from OptEMultiFunc
    Size const num_energy_dofs,
    int const num_ref_dofs,
    int const num_total_dofs,
    EnergyMap const & fixed_terms,
    ScoreTypes const & score_list,
    ScoreTypes const & fixed_score_list
  ) const
  { return do_score(std::cout, component_weights, vars, dE_dvars, num_energy_dofs, num_ref_dofs, num_total_dofs, fixed_terms, score_list, fixed_score_list, false /* don't print */); }

  virtual
  void
  print_score(
    std::ostream & ostr,
    Multivec const & component_weights,
    Multivec const & vars,
    Multivec & dE_dvars,
    /// Basically, turn over all the private data from OptEMultiFunc
    Size const num_energy_dofs,
    int const num_ref_dofs,
    int const num_total_dofs,
    EnergyMap const & fixed_terms,
    ScoreTypes const & score_list,
    ScoreTypes const & fixed_score_list
  ) const
  { do_score(ostr, component_weights, vars, dE_dvars, num_energy_dofs, num_ref_dofs, num_total_dofs, fixed_terms, score_list, fixed_score_list, true /* do print */); }

  /*
  virtual
  Size
  size() const;
  */

  virtual
  OptEPositionDataType
  type() const;

  /*
  virtual
  void
  write_to_file( std::ofstream & outfile ) const;

  virtual
  void
  read_from_file( std::ifstream & infile );

  virtual
  void
  write_to_binary_file( std::ofstream & outfile ) const;

  virtual
  void
  read_from_binary_file( std::ifstream & infile );

  virtual
  Size
  memory_use() const;

#ifdef USEMPI
  virtual
  void
  send_to_node( int const destination_node, int const tag ) const;

  virtual
  void
  receive_from_node( int const source_node, int const tag );
#endif

  void
  set_total_residue( Size total_residue );

  void
  add_native( SingleStructureDataOP native );

  void
  add_decoy( SingleStructureDataOP decoy );

private:
  Size total_residue_;
  SingleStructureDataOPs natives_;
  SingleStructureDataOPs decoys_;
  */

private:
  Real kT_;
  Real multiplier_; //< to make it stand up to the much more numerous sequence recovery entries

}; // PNatLigPoseOptEData


} // namespace optimize_weights
} // namespace protocols

#endif // INCLUDED_protocols_optimize_weights_PNatLigPoseOptEData_HH