PcsEnergy.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/pcs2/PcsEnergy.hh
 ///
 /// @brief
 ///
 /// @detailed
 ///
 /// @param
 ///
 /// @return
 ///
 /// @remarks
 ///
 /// @references
 ///
 /// @authorsv Christophe Schmitz
 ///
 /// @last_modified February 2010
 ////////////////////////////////////////////////


#ifndef INCLUDED_protocols_scoring_methods_pcs2_PcsEnergy_hh
#define INCLUDED_protocols_scoring_methods_pcs2_PcsEnergy_hh

// Package headers
//#include <protocols/scoring/methods/pcs2/PcsEnergy.fwd.hh>

#include <protocols/scoring/methods/pcs2/PcsDataCenter.fwd.hh>
#include <protocols/scoring/methods/pcs2/PcsDataCenterManager.fwd.hh>
#include <protocols/scoring/methods/pcs2/PcsDataCenterManagerSingleton.fwd.hh>
#include <protocols/scoring/methods/pcs2/PcsTensor.fwd.hh>
// AUTO-REMOVED #include <protocols/scoring/methods/pcs2/PcsDataLanthanide.fwd.hh>
#include <protocols/scoring/methods/pcs2/GridSearchIteratorCA.fwd.hh>

// Project headers
#include <core/scoring/methods/WholeStructureEnergy.hh>
#include <core/optimization/Minimizer.fwd.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 pcs2 {

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

public:

  PcsEnergy(); //Construct

  ~PcsEnergy(); //Destruct

  PcsEnergy & // =
  operator=(PcsEnergy const & other);

  PcsEnergy(PcsEnergy const & other); //copy

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

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

  /// @brief This is called to start the PCS machinerie and get the score (set in totals)
  void
  finalize_total_energy(
    core::pose::Pose & pose,
    core::scoring::ScoreFunction const &,
    core::scoring::EnergyMap & totals
  ) const;

  /// @brief Return the PCS score given the pose, the given PcsDataCenter, and the lanthanide number
  core::Real
  calculate_pcs_score_on_PCS_data_center_CA( core::pose::Pose & pose,
                                             bool print_to_tracer,
                                             PcsDataCenter & pcs_d,
                                             core::Size i_multi_data,
                                             GridSearchIteratorCA & grid_it ) const;


  /// @brief Return the PCS score given the pose, the given PcsDataCenter, and the lanthanide number,
  /// return the vec of best score, vec of best tensor, and the vec of best x-y-z coordinate
  core::Real
  CA_search_scores_and_tensors(
    utility::vector1<core::Real> & vec_best_score,
    utility::vector1<PcsTensor> & vec_best_tensor,
    numeric::xyzVector< core::Real > & best_coo,
    core::pose::Pose const & pdb,
    PcsDataCenter & pcs_d,
    core::Size i_multi_data,
    GridSearchIteratorCA & grid_it
  ) const;

  core::Real
  CA_search_scores_and_tensors_with_svd(utility::vector1<core::Real> & vec_best_score,
                                        utility::vector1<PcsTensor> & vec_best_tensor,
                                        numeric::xyzVector< core::Real > & best_coo,
                                        core::pose::Pose const & /* pdb*/,
                                        PcsDataCenter & pcs_d_c,
                                        core::Size,
                                        GridSearchIteratorCA & grid_it) const;


  core::Real
  minimize_tensors_from_PCS_data(
    utility::vector1<PcsTensor> & vec_best_tensor,
    numeric::xyzVector< core::Real > & best_coo,
    PcsDataCenter const & pcs_d,
    core::optimization::Minimizer & minimizer,
    utility::vector1<core::Real> & vect_to_opti
  ) const;

  core::Real
  minimize_tensors_from_PCS_data_with_svd(  utility::vector1<PcsTensor> & vec_best_tensor,
                                            numeric::xyzVector< core::Real > & best_coo,
                                            PcsDataCenter const & /*pcs_d_c*/,
                                            core::optimization::Minimizer & minimizer,
                                            utility::vector1<core::Real> & vect_to_opti
                                            ) const;

  core::Real
  minimize_tensors_fix_from_PCS_data(
    utility::vector1<PcsTensor> & vec_best_tensor,
    PcsDataCenter const & pcs_d/*,
    core::Real xM,
    core::Real yM,
    core::Real zM*/
  ) const;


  /* core::Real
  calculate_single_score_and_tensor_from_PCS_data_per_lanthanides(
    PcsTensor & PCS_t,
    PcsDataLanthanide & pcs_d_p_l
  ) const; */


  PcsDataCenterManager &
  PCS_multi_data_from_pose(core::pose::Pose & pose) const;

  PcsDataCenterManagerSingleton &
  PCS_multi_data_from_noone() const;

  void
  dump_PCS_info(
    utility::vector1<PcsTensor> const & vec_tensor,
    numeric::xyzVector< core::Real > const & best_coo,
    PcsDataCenter const &pcs_d
  ) const;
virtual
core::Size version() const;
};

} //PCS
} //methods
} //scoring
} //core

#endif