DGBindOptEData.hh

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// -*- mode:c++;tab-width:2;indent-tabs-mode:t;show-trailing-whitespace:t;rm-trailing-spaces:t -*-
// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
// (c) This file is part of the Rosetta software suite and is made available under license.
// (c) The Rosetta software is developed by the contributing members of the Rosetta Commons.
// (c) For more information, see http://www.rosettacommons.org. Questions about this can be
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/// @file   protocols/optimize_weights/DGBindOptEData.hh
///
/// @brief
/// @author Ian W. Davis


#ifndef INCLUDED_protocols_optimize_weights_DGBindOptEData_hh
#define INCLUDED_protocols_optimize_weights_DGBindOptEData_hh

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

#include <iostream>
// AUTO-REMOVED #include <fstream>

#include <utility/vector1.hh>


namespace protocols {
namespace optimize_weights {


///@brief Score a "bound" and an "unbound" structure, and minimize the squared error
/// between the difference in their scores and the experimental delta_G of binding.
class DGBindOptEData : public OptEPositionData
{
public:

  DGBindOptEData();
  virtual ~DGBindOptEData();

  // setters
  void deltaG_bind(Real x) { deltaG_bind_ = x; }
  void bound_struct(SingleStructureDataOP x) { bound_ = x; }
  void unbound_struct(SingleStructureDataOP x) { unbound_ = x; }

  // 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
  void
  range(
    ScoreTypes const & free_score_list,
    ScoreTypes const & fixed_score_list,
    EnergyMap & lower_bound,
    EnergyMap & upper_bound
  ) const;

  virtual
  Size
  size() const
  { return 2; }

  virtual
  OptEPositionDataType
  type() const
  { return dG_binding_correlation; }

  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

private:
  Real deltaG_bind_;
  SingleStructureDataOP bound_;
  SingleStructureDataOP unbound_;

}; // DGBindOptEData


} // namespace optimize_weights
} // namespace protocols

#endif // INCLUDED_protocols_optimize_weights_DGBindOptEData_HH