SetAACompositionPotential.hh

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// vi: set ts=2 noet:
//
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/// @file   protocols/forge/components/SetAACompositionPotential.hh
/// @brief
/// @author Nobuyasu Koga ( nobuyasu@u.washington.edu )

#ifndef INCLUDED_protocols_fldsgn_potentials_SetAACompositionPotential_HH
#define INCLUDED_protocols_fldsgn_potentials_SetAACompositionPotential_HH

// unit headers
#include <protocols/fldsgn/potentials/SetAACompositionPotential.fwd.hh>
// AUTO-REMOVED #include <protocols/fldsgn/potentials/AACompositionEnergy.fwd.hh>

// project headers
#include <core/chemical/AA.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <protocols/moves/Mover.hh>

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

// C++ headers
#include <map>
#include <string>
#include <utility/tag/Tag.fwd.hh>

#include <utility/vector1.hh>


namespace protocols {
namespace fldsgn {
namespace potentials {

class SetAACompositionPotential : 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::chemical::AA AA;
  typedef core::scoring::ScoreFunction ScoreFunction;
  typedef core::scoring::ScoreFunctionOP ScoreFunctionOP;
  typedef protocols::moves::MoverOP MoverOP;

  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
  SetAACompositionPotential();

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

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


private: // disallow assignment


  /// @brief copy assignment
  /// @remarks Mover base class prevents this from working properly...
  SetAACompositionPotential & operator =( SetAACompositionPotential 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: // virtual main methods


  /// @brief apply defined moves to given Pose
  virtual
  void apply( 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


  bool set_parameters( String const & file );


private: // data


  /// @brief
  std::map< core::chemical::AA, std::pair< Real, Real > > comp_constraint_aas_;

  /// @brief weight for composition constraints
  Real weight_;

  /// @brief scorefunction to use
  ScoreFunctionOP sfx_;

  /// @brief
  bool loaded_;


};

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


#endif /* INCLUDED_protocols_fldsgn_SetAACompositionPotential_HH */