PseudocontactShiftEnergy.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
// (c) addressed to University of Washington UW TechTransfer, email: license@u.washington.edu.

 //////////////////////////////////////////////
 /// @begin
 ///
 /// @file protocols/scoring/methods/pcs/PseudocontactShiftEnergy.hh
 ///
 /// @brief
 ///
 /// @detailed
 ///
 /// @param
 ///
 /// @return
 ///
 /// @remarks
 ///
 /// @references
 ///
 /// @authorsv Christophe Schmitz
 ///
 /// @last_modified June 2009
 ////////////////////////////////////////////////

#ifndef INCLUDED_protocols_scoring_methods_pcs_PseudocontactShiftEnergy_hh
#define INCLUDED_protocols_scoring_methods_pcs_PseudocontactShiftEnergy_hh

// Package headers
#include <protocols/scoring/methods/pcs/PseudocontactShiftData.fwd.hh>
#include <protocols/scoring/methods/pcs/PseudocontactShiftTensor.fwd.hh>
#include <protocols/scoring/methods/pcs/PseudocontactShiftEnergy.fwd.hh>

// Project headers
#include <core/pose/Pose.fwd.hh>
#include <core/scoring/methods/WholeStructureEnergy.hh>
#include <core/scoring/ScoreType.hh>

// Utility headers

// Numeric headers
#include <numeric/xyzVector.fwd.hh>

#include <utility/vector1.hh>


// Objexx headers

// C++ headers


namespace protocols {
namespace scoring {
namespace methods {
namespace pcs {

class PCS_Energy : public core::scoring::methods::WholeStructureEnergy {
public:
  typedef core::scoring::methods::WholeStructureEnergy parent;

public:

  PCS_Energy();

  ~PCS_Energy();

  PCS_Energy &
  operator=(PCS_Energy const & other);

  PCS_Energy(PCS_Energy const & other);

  virtual core::scoring::methods::EnergyMethodOP
  clone() const;

  void
  indicate_required_context_graphs( utility::vector1< bool > & ) const;

  void
  finalize_total_energy(
    core::pose::Pose & pose,
    core::scoring::ScoreFunction const &,
    core::scoring::EnergyMap & totals
  ) const;

  core::Real
  calculate_pcs_score( core::pose::Pose & pose, bool print_to_tracer ) const;

  core::Real
  calculate_scores_and_tensors_from_pose_and_PCS_data(
    utility::vector1<core::Real> & vec_best_score,
    utility::vector1<PCS_tensor> & vec_best_tensor,
    numeric::xyzVector< core::Real > & best_coo,
    core::pose::Pose const & pdb,
    PCS_data & pcs_d
  ) const;

  core::Real
  minimize_tensors_from_PCS_data(
    utility::vector1<PCS_tensor> & vec_best_tensor,
    numeric::xyzVector< core::Real > & best_coo,
    PCS_data const & pcs_d
  ) const;

  /*core::Real
  calculate_single_score_and_tensor_from_PCS_data_per_lanthanides(
    PCS_tensor & PCS_t,
    PCS_data_per_lanthanides & pcs_d_p_l
  ) const; */


  PCS_data &
  PCS_data_from_pose(core::pose::Pose & pose) const;

  void
  dump_PCS_info(
    utility::vector1<PCS_tensor> const & vec_tensor,
    numeric::xyzVector< core::Real > const & best_coo,
    PCS_data const &pcs_d
  ) const;

virtual
core::Size version() const;
};




class PCS_Energy_parameters_manager {
public:
  static
  PCS_Energy_parameters_manager *
  get_instance();

private:
  static PCS_Energy_parameters_manager * instance_;

  PCS_Energy_parameters_manager();

  core::Real grid_edge_;
  core::Real grid_step_;
  core::Real grid_small_cutoff_;
  core::Real grid_large_cutoff_;
  core::Real grid_cone_angle_cutoff_;
  std::string grid_atom_name_1_;
  std::string grid_atom_name_2_;
  core::Size grid_residue_num_1_;
  core::Size grid_residue_num_2_;
  core::Real grid_k_vector_;
  bool minimize_best_tensor_;
  core::Real pcs_weight_;
  utility::vector1<std::string> vec_filename_;
  utility::vector1<core::Real> vec_individual_weight_;

  utility::vector1< bool > vec_exclude_residues_;
  bool vec_exclude_residues_exists_;
  bool vec_exclude_residues_changed_;

public:

  //rvernon -> partial PCS score machinery in development
  void
  set_vector_exclude_residues(utility::vector1< core::Size > const vec_exclude);

  void
  remove_vector_exclude_residues();

  bool
  has_exclude_residues_vector();

  bool
  has_exclude_residues_vector_changed();

  void
  exclude_residues_vector_is_current();

  utility::vector1< bool >
  get_vector_exclude_residues();
  //rvernon




  void
  set_vector_name_and_weight(utility::vector1<std::string> const vec_filename,
                             utility::vector1<core::Real> const vec_individual_weight);

  void
  set_grid_param(core::Real const grid_edge,
                 core::Real const grid_step,
                 core::Real const grid_small_cutoff,
                 core::Real const grid_large_cutoff,
                 core::Real const grid_cone_angle_cutoff,
                 std::string const grid_atom_name_1,
                 std::string const grid_atom_name_2,
                 core::SSize const grid_residue_num_1,
                 core::SSize const grid_residue_num_2,
                 core::Real const grid_k_vector,
                 bool const minimize_best_tensor,
                 core::Real const pcs_weight
                 );
  void
  print_grid_param() const;

  core::Real
  get_grid_edge() const;

  core::Real
  get_grid_step() const;

  core::Real
  get_grid_small_cutoff() const;

  core::Real
  get_grid_large_cutoff() const;

  core::Real
  get_grid_cone_angle_cutoff() const;

  std::string
  get_grid_atom_name_1() const;

  std::string
  get_grid_atom_name_2() const;

  core::Size
  get_grid_residue_num_1() const;

  core::Size
  get_grid_residue_num_2() const;

  core::Real
  get_grid_k_vector() const;

  bool
  get_minimize_best_tensor() const;

  core::Real
  get_pcs_weight() const;

  utility::vector1<std::string> const &
  get_vector_filename() const;

  utility::vector1<core::Real> const &
  get_vector_weight() const;

};

} //pcs
} //methods
} //scoring
} //protocols

#endif // INCLUDED_protocols_scoring_methods_PseudocontactShiftEnergy_HH