compute_holes_score.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.

/// @file   core/scoring/packing/compute_holes_score.hh
/// @brief  Packing Score
/// @author Will Sheffler


#ifndef INCLUDED_core_scoring_packing_compute_holes_score_hh
#define INCLUDED_core_scoring_packing_compute_holes_score_hh


// AUTO-REMOVED #include <core/id/AtomID_Map.Pose.hh>
// AUTO-REMOVED #include <basic/options/option.hh>
// AUTO-REMOVED #include <core/pose/Pose.hh>
// AUTO-REMOVED #include <core/scoring/EnergyGraph.hh>
// you cannot #include yourself #include <core/scoring/packing/compute_holes_score.hh>
// AUTO-REMOVED #include <core/scoring/packing/HolesEnergy.hh>
#include <core/scoring/packing/HolesParams.hh>
#include <core/scoring/packing/PoseBalls.hh>
//#include <core/scoring/ScoringManager.hh>
// AUTO-REMOVED #include <basic/prof.hh>
#include <iomanip>
#include <iostream>
#include <numeric/numeric.functions.hh>
// AUTO-REMOVED #include <numeric/xyz.functions.hh>
#include <numeric/xyzMatrix.hh>
#include <numeric/xyzVector.hh>
#include <utility/exit.hh>
// AUTO-REMOVED #include <utility/vector1.hh>

#include <core/kinematics/Jump.hh>
#include <utility/vector1.hh>


namespace core {
namespace scoring {
namespace packing {

  /// the result class holding the three scores and the per-atom scores
  class HolesResult : public utility::pointer::ReferenceCount {
  public:
  ///@brief Automatically generated virtual destructor for class deriving directly from ReferenceCount
  virtual ~HolesResult();
    HolesResult() : score(0.0),decoy_score(0.0),resl_score(0.0),dec15_score(0.0) {}
    core::Real score, decoy_score, resl_score, dec15_score, natom;
    core::id::AtomID_Map< core::Real > atom_scores;
  };

  /// for the standard scores
  HolesResult
  compute_rosettaholes_score(
    pose::Pose const & pose
  );

  Real
  compute_dec15_score(
    pose::Pose const & pose
  );

  /// if you have custom parameters, or want per-atom scores for a specific score
  /// result goes into the "score" field
  HolesResult
  compute_holes_score(
    pose::Pose  const & pose,
    HolesParams const & params
  );

  /// computes the cartesian space derivative WRT the given params
  HolesResult
  compute_holes_deriv(
    pose::Pose  const & pose,
    HolesParams const & params,
    core::id::AtomID_Map< numeric::xyzVector<core::Real> > & deriv
  );

//////

  HolesResult
  compute_holes_deriv(
    pose::Pose  const & pose,
    PoseBalls         & pb,
    HolesParams const & params,
    core::id::AtomID_Map< numeric::xyzVector<core::Real> > & deriv
  );

  HolesResult
  compute_rosettaholes_score(
    pose::Pose const & pose,
    PoseBalls & pb,
    HolesParams const & resl_params,
    HolesParams const & dec_params,
    HolesParams const & dec15_params,
    bool use_cached_surfs = false,
    std::string cmd = ""
  );

   HolesResult
   compute_rosettaholes_score(
     pose::Pose const & pose,
    PoseBalls & pb
   );

  HolesResult
  compute_rosettaholes_score(
    pose::Pose  const & pose,
    HolesParams const & resl_params,
    HolesParams const & dec_params,
    HolesParams const & dec15_params
   );

   HolesResult
   compute_holes_score(
     pose::Pose  const & pose,
     PoseBalls         & pb,
     HolesParams const & params,
     bool use_cached_surfs = false,
     std::string cmd = ""
  );

   HolesResult
   compute_holes_score(
     pose::Pose  const & pose,
     std::string const & cmd
   );


}
}
}

#endif // INCLUDED_core_scoring_packing_compute_holes_score_HH