RG_Energy_Fast.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/methods/RG_Energy_Fast.hh
/// @brief  Statistically derived rotamer pair potential class declaration
/// @author James Thompson


#ifndef INCLUDED_core_scoring_methods_RG_Energy_Fast_hh
#define INCLUDED_core_scoring_methods_RG_Energy_Fast_hh


// Package headers
#include <basic/datacache/CacheableData.hh>

#include <core/scoring/methods/WholeStructureEnergy.hh>
#include <core/scoring/ScoreType.hh>
#include <core/scoring/ScoreFunction.fwd.hh>

// Project headers
#include <core/pose/Pose.fwd.hh>
#include <utility/vector1.fwd.hh>

#include <utility/vector1.hh>
#include <numeric/xyzVector.hh>


// Utility headers


namespace core {
namespace scoring {
namespace methods {

class RG_MinData:  public basic::datacache::CacheableData {
public:
  RG_MinData(): com(0,0,0), rg(0), nres_scored(0) {}

  basic::datacache::CacheableDataOP clone() const {
    return new RG_MinData(*this);
  }

  numeric::xyzVector< core::Real > com;
  core::Real rg;
  core::Size nres_scored;
};

typedef utility::pointer::owning_ptr< RG_MinData > RG_MinDataOP;

class RG_Energy_Fast : public WholeStructureEnergy  {
public:
  typedef WholeStructureEnergy  parent;
public:

  /// @brief Defines a center of mass based RG calculation that is O(n) rather
  /// than O(n^2).
  RG_Energy_Fast();

  /// clone
  virtual
  EnergyMethodOP
  clone() const;

  /////////////////////////////////////////////////////////////////////////////
  // scoring
  /////////////////////////////////////////////////////////////////////////////

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


  core::Real
  calculate_rg_score( pose::Pose const & pose ) const;

  core::Real
  calculate_rg_score(
    pose::Pose const & pose,
    utility::vector1< bool > const & relevant_residues) const;

  // derivatives
  virtual void setup_for_derivatives( pose::Pose & pose, ScoreFunction const & sf) const;

  virtual void
  eval_atom_derivative(
    id::AtomID const & id,
    pose::Pose const & pose,
    kinematics::DomainMap const &domain_map,
    ScoreFunction const & sfxn,
    EnergyMap const & weights,
    Vector & F1,
    Vector & F2
  ) const;


  virtual
  core::Size version() const;

  void
  indicate_required_context_graphs(
    utility::vector1< bool > & /*context_graphs_required*/
  ) const {}

private:
  RG_MinData const & mindata_from_pose( pose::Pose const & ) const;
  RG_MinData & nonconst_mindata_from_pose( pose::Pose & ) const;
};


}
}
}

#endif // INCLUDED_core_scoring_methods_RG_Energy_Fast_HH