OtherContextScoreFunction.hh

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//
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/// @file   protocols/flexpack/OtherContextScoreFunction.hh
/// @brief
/// @author Andrew Leaver-Fay (aleaverfay@gmail.com), Florian Richter (floric@u.washington.edu)

#ifndef INCLUDED_protocols_flexpack_OtherContextScoreFunction_hh
#define INCLUDED_protocols_flexpack_OtherContextScoreFunction_hh

/// Unit headers
/// 1. CREATE THE FORWARD DECLARATION FILE
/// 2. #INCLUDE IT HERE

/// Project headers
#include <core/scoring/ScoreFunction.hh>
#include <core/pose/Pose.fwd.hh>  // GET OUT OF THE HABIT OF #INCLUDING POSE.HH IN HEADER FILES

#include <utility/vector1.hh>



namespace protocols {
namespace flexpack {

class OtherContextScoreFunction : public core::scoring::ScoreFunction
{

public:
  typedef core::scoring::ScoreFunction parent;

public:
  OtherContextScoreFunction();
  ~OtherContextScoreFunction();/// ALWAYS EXPLICITLY DEFINE A DSTOR -- *ESPECIALLY* IF THE CLASS CONTAINS AN OP TO SOME OTHER CLASS

  OtherContextScoreFunction(
    core::pose::Pose const & context_pose
  );

  void
  set_context_pose( core::pose::Pose const & pose );

  void pre_scoring(); //call this before scoring.

  void
  eval_cd_1b(
    core::conformation::Residue const & rsd,
    core::pose::Pose const & pose,
    core::scoring::EnergyMap & emap
  ) const;


  /// @brief accumulate unweighted interaction energies between rsd1 and rsd2
  /// for all short ranged context dependent two body energies contained in this scorefunction
  void
  eval_cd_2b(
    core::conformation::Residue const & rsd1,
    core::conformation::Residue const & rsd2,
    core::pose::Pose const & pose,
    core::scoring::EnergyMap & emap
  ) const;


  void
  eval_cd_intrares_energy(
    core::conformation::Residue const & rsd,
    core::pose::Pose const & pose,
    core::scoring::EnergyMap & emap
  ) const;


private:

  core::pose::PoseOP context_pose_;
  bool scored_context_pose_;
};

/// CREATE A .FWD.HH FILE AND PUT THIS TYPEDEF THERE
typedef utility::pointer::owning_ptr< OtherContextScoreFunction > OtherContextScoreFunctionOP;
typedef utility::pointer::owning_ptr< OtherContextScoreFunction const > OtherContextScoreFunctionCOP;

}
}

#endif