MMLJEnergyIntra.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.
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// (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   core/scoring/methods/MMLJEnergyIntra.hh
/// @brief  molecular mechanics lj energy
/// @author P. Douglas Renfrew (renfrew@unc.edu)

#ifndef INCLUDED_core_scoring_methods_MMLJEnergyIntra_hh
#define INCLUDED_core_scoring_methods_MMLJEnergyIntra_hh

// Unit headers
#include <core/scoring/methods/MMLJEnergyIntra.fwd.hh>
// AUTO-REMOVED #include <core/scoring/mm/MMLJLibrary.hh>
// AUTO-REMOVED #include <core/scoring/mm/MMLJEnergyTable.hh>

// Package headers
#include <core/scoring/methods/ContextIndependentTwoBodyEnergy.hh>
#include <core/scoring/etable/count_pair/CountPairFunction.fwd.hh>

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

// C++ headers
#include <iostream>

#include <core/scoring/mm/MMLJEnergyTable.fwd.hh>
#include <utility/vector1.hh>



namespace core {
namespace scoring {
namespace methods {

class MMLJEnergyIntra : public ContextIndependentTwoBodyEnergy {
public:
  typedef ContextIndependentTwoBodyEnergy  parent;
public:

  /// ctor
  MMLJEnergyIntra();

  /// clone
  virtual
  EnergyMethodOP
  clone() const;

  void
  setup_for_minimizing(
    pose::Pose & pose,
    ScoreFunction const & sfxn,
    kinematics::MinimizerMapBase const & min_map
  ) const;

  ///
  virtual
  void
  residue_pair_energy(
    conformation::Residue const & rsd1,
    conformation::Residue const & rsd2,
    pose::Pose const & pose,
    ScoreFunction const &,
    EnergyMap & emap
  ) 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
  bool
  defines_intrares_energy( EnergyMap const & ) const;

  virtual
  void
  eval_intrares_energy(
    conformation::Residue const & rsd,
    pose::Pose const & pose,
    ScoreFunction const & sfxn,
    EnergyMap & emap
  ) const;

  /// @brief MMLJEnergy does not have an atomic interation threshold
  virtual
  Distance
  atomic_interaction_cutoff() const;

  /// @brief MMLJEnergy is context independent; indicates that no context graphs are required
  virtual
  void
  indicate_required_context_graphs( utility::vector1< bool > & ) const;

  /// @brief required for neighbor list and to be more lke the ETable
  etable::count_pair::CountPairFunctionCOP
  get_count_pair_function(
    Size res1,
    Size res2,
    pose::Pose const & pose,
    ScoreFunction const & sfxn
  ) const;

  /// @brief required for neighbor list and to be more lke the ETable
  etable::count_pair::CountPairFunctionCOP
  get_count_pair_function(
    conformation::Residue const & res1,
    conformation::Residue const & res2,
    pose::Pose const & pose,
    ScoreFunction const & sfxn
  ) const;

  /// @brief required for neighbor list and to be more lke the ETable
  etable::count_pair::CountPairFunctionOP
  get_intrares_countpair(
    conformation::Residue const & res,
    pose::Pose const & pose,
    ScoreFunction const & sfxn
  ) const;

private:
  core::scoring::mm::MMLJEnergyTable const & potential_;
virtual
core::Size version() const;

};

} // namespace methods
} // namespace scoring
} // namespace core


#endif // INCLUDED_core_scoring_methods_MMLJEnergyIntra_HH