SetSecStructEnergies.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 protocols/fldsgn/potentials/SetSecStructEnergies.hh
/// @brief mover for setting centroid score of secondary structure through parser
/// @author Nobuyasu Koga ( nobuyasu@uw.edu )

#ifndef INCLUDED_protocols_fldsgn_potentials_SetSecStructEnergies_hh
#define INCLUDED_protocols_fldsgn_potentials_SetSecStructEnergies_hh

// unit headers
#include <protocols/fldsgn/potentials/SetSecStructEnergies.fwd.hh>
#include <protocols/fldsgn/potentials/sspot/NatbiasHelicesSheetPotential.fwd.hh>
#include <protocols/fldsgn/potentials/sspot/NatbiasHelixPairPotential.fwd.hh>

// type headers
#include <core/types.hh>

// project headers
#include <core/conformation/symmetry/SymmetryInfo.fwd.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <protocols/jd2/parser/BluePrint.fwd.hh>
#include <protocols/moves/Mover.hh>

// C++ headers
#include <string>

#include <utility/tag/Tag.fwd.hh>

#include <utility/vector1.hh>


namespace protocols {
namespace fldsgn {
namespace potentials {


class SetSecStructEnergies : public protocols::moves::Mover {


private: // typedefs


  typedef protocols::moves::Mover Super;


public: // typedefs


  typedef std::string String;

  typedef core::Real Real;
  typedef core::Size Size;
  typedef core::pose::Pose Pose;
  typedef core::pose::PoseOP PoseOP;
  typedef core::scoring::ScoreFunction ScoreFunction;
  typedef core::scoring::ScoreFunctionOP ScoreFunctionOP;

  typedef protocols::moves::MoverOP MoverOP;
  typedef protocols::jd2::parser::BluePrint BluePrint;
  typedef protocols::jd2::parser::BluePrintOP BluePrintOP;

  typedef core::conformation::symmetry::SymmetryInfoOP SymmetryInfoOP;

  typedef protocols::fldsgn::potentials::sspot::NatbiasHelixPairPotential NatbiasHelixPairPotential;
  typedef protocols::fldsgn::potentials::sspot::NatbiasHelixPairPotentialOP NatbiasHelixPairPotentialOP;
  typedef protocols::fldsgn::potentials::sspot::NatbiasHelicesSheetPotential NatbiasHelicesSheetPotential;
  typedef protocols::fldsgn::potentials::sspot::NatbiasHelicesSheetPotentialOP NatbiasHelicesSheetPotentialOP;

  typedef utility::tag::TagPtr TagPtr;
  typedef protocols::filters::Filters_map Filters_map;
  typedef protocols::moves::DataMap DataMap;
  typedef protocols::moves::Movers_map Movers_map;


public: // construct/destruct


  /// @brief default constructor
  SetSecStructEnergies();

  /// @brief value constructor
  SetSecStructEnergies( ScoreFunctionOP const sfx, String const & filename, bool const ss_from_blueprint=true );

  /// @brief value constructor
  SetSecStructEnergies( ScoreFunctionOP const sfx, BluePrintOP const blueprintOP, bool const ss_from_blueprint=true );

  /// @brief copy constructor
  SetSecStructEnergies( SetSecStructEnergies const & rval );

  /// @brief default destructor
  virtual ~SetSecStructEnergies();


private: // disallow assignment


  /// @brief copy assignment
  /// @remarks Mover base class prevents this from working properly...
  SetSecStructEnergies & operator =( SetSecStructEnergies const & rval );


public: // virtual constructors


  /// @brief clone this object
  virtual
  MoverOP clone() const;

  /// @brief create this type of object
  virtual
  MoverOP fresh_instance() const;


public: // mutators


  /// @brief define secondary structrue by blueprint
  inline void ss_from_blueprint( bool const flag ){ ss_from_blueprint_ = flag;  }

  /// @brief set the centroid level score function
  void scorefunction( ScoreFunction const & sfx );

  /// @brief set the centroid level score function
  void scorefunction( ScoreFunctionOP sfx );

  /// @brief set blueprint file by filename
  void set_blueprint( String const & filename );

  /// @brief set blueprint file
  void set_blueprint( BluePrintOP const blp );



public: // virtual main methods


  /// @brief apply defined moves to given Pose
  virtual
  void apply( Pose & pose );

  virtual
  std::string get_name() const;


public: //parser


  /// @brief parse xml file
  void parse_my_tag( TagPtr const tag,
                     DataMap & data,
                     Filters_map const &,
                     Movers_map const &,
                     Pose const & );


private: // helper functions


  String symmetric_secstruct( SymmetryInfoOP const syminfo, String const & ss );


private: // data


  /// @brief
  bool loaded_;

  /// @brief bluerprint file for setting build instruction
  BluePrintOP blueprint_;

  /// @brief
  bool ss_from_blueprint_;

  /// @brief the centroid scorefunction to use, default "remodel_cen"
  ScoreFunctionOP sfx_;

  /// @brief weight for helix and helix pairing potential
  Real hh_weight_;

  /// @brief weight for heilx and strand pairing potential
  Real hs_weight_;

  /// @brief weight for strand and strand pairing potential
  Real ss_weight_;

  /// @brief weight for sheet twist potential
  Real stwist_weight_;

  /// @brief weight for hs_pair
  Real hs_pair_weight_;

  /// @brief weight for ss_pair
  Real ss_pair_weight_;

  /// @brief weight for strand and strand pairing potential
  Real rsigma_weight_;

  NatbiasHelixPairPotentialOP hpairpot_;

  NatbiasHelicesSheetPotentialOP hspot_;

};

} // namespace potentials
} // namespace fldsgn
} // namespace protocols


#endif /* INCLUDED_protocols_forge_components_SetSecStructEnergies_HH */