ScoringSecMatchRPE.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:
//
// This file is part of the Rosetta software suite and is made available under license.
// The Rosetta software is developed by the contributing members of the Rosetta Commons consortium.
// (C) 199x-2009 Rosetta Commons participating institutions and developers.
// For more information, see http://www.rosettacommons.org/.

/// @file   protocols/match/downstream/GeometrySecMatchRPE.hh
/// @brief
/// @author Kui K. Chan, kuichan@u.washington.edu, Oct 09

#ifndef INCLUDED_protocols_match_downstream_ScoringSecMatchRPE_hh
#define INCLUDED_protocols_match_downstream_ScoringSecMatchRPE_hh


// Unit headers
#include <protocols/match/downstream/SecMatchResiduePairEvaluator.hh>
#include <protocols/match/downstream/ScoringSecMatchRPE.fwd.hh>
// AUTO-REMOVED #include <protocols/toolbox/match_enzdes_util/MatchConstraintFileInfo.fwd.hh>

// Project headers
#include <core/types.hh>
// AUTO-REMOVED #include <core/chemical/ResidueType.fwd.hh>
#include <core/conformation/Residue.fwd.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <core/scoring/ScoreType.hh>

// Utility headers
#include <utility/pointer/ReferenceCount.hh>
// AUTO-REMOVED #include <utility/string_util.hh>

// C++ headers
// AUTO-REMOVED #include <list>
// AUTO-REMOVED #include <string>

#include <utility/vector1.hh>


namespace protocols {
namespace match {
namespace downstream {


class ScoringSecMatchRPE : public SecMatchResiduePairEvaluator
{

public:

  core::Size scoringEval_counter;

  //ScoringSecMatchRPE( std::string const & s_in, std::string const & pdb_file);

  //ScoringSecMatchRPE( std::string const & s_in);
  ScoringSecMatchRPE( std::string const & s_in, core::pose::Pose const & ref_pose);

  virtual ~ScoringSecMatchRPE();

  virtual
  core::Real
  getCutoff() const;

  core::scoring::ScoreFunctionCOP
  getScoreFunction() const;

  core::scoring::ScoreFunctionOP
  getScoreFunction();

  virtual
  void
  setPose( core::pose::Pose const & ref_pose );

  virtual
  bool
  evaluate_residues(
  core::conformation::Residue const & match_res,
  core::conformation::Residue const & target_res
  ) const;

  virtual
  bool
  eval_cd_2b_residues(
  core::conformation::Residue const & match_res,
  core::conformation::Residue const & target_res
  ) const;

  virtual
  bool
  eval_longRange_2b_residue(
  core::conformation::Residue const & match_res,
  core::conformation::Residue const & target_res
  ) const;

  virtual
  bool
  require_all_target_residue_atom_coordinates() const;

  virtual
  bool
  require_target_atom_coordinate( Size target_atom_id ) const;

  virtual
  bool
  check2bsc(
  core::scoring::ScoreType sType,
  core::Real wts
  );


private:

  utility::vector1< core::scoring::ScoreType > secmatch_scotypes_cutoff_;
  utility::vector1< core::Real > secmatch_value_cutoff_;

  core::Real total_score_cutoff_;
  bool cutoff_flag_;
  bool cutoff_scoreType_flag_;

  core::pose::PoseOP ref_pose_;
  core::scoring::ScoreFunctionOP sfxn_;

  bool shortRange_;
  bool longRange_;
  core::pose::PoseOP cd_2b_pose_;


};


}
}
}

#endif