ShapeComplementarityFilter.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/simple_filters/ShapeComplementarityFilter.hh
/// @brief  header file for ShapeComplementarityFilter class
/// @author Luki Goldschmidt (luki@mbi.ucla.edu)


#ifndef INCLUDED_protocols_simple_filters_ShapeComplementarityFilter_hh
#define INCLUDED_protocols_simple_filters_ShapeComplementarityFilter_hh

// Unit Headers
#include <protocols/simple_filters/ShapeComplementarityFilter.fwd.hh>

// Package Headers
#include <protocols/filters/Filter.hh>

// Project Headers
#include <core/pose/Pose.fwd.hh>
#include <core/scoring/sc/ShapeComplementarityCalculator.hh>

// Utility headers
#include <utility/vector1.fwd.hh>

// Parser headers
#include <protocols/moves/DataMap.fwd.hh>
#include <protocols/moves/Mover.fwd.hh>
#include <protocols/filters/Filter.fwd.hh>
#include <utility/tag/Tag.fwd.hh>

#include <utility/vector1.hh>


//// C++ headers

namespace protocols {
namespace simple_filters {

class ShapeComplementarityFilter : public protocols::filters::Filter {
public:

  typedef protocols::filters::Filter Super;
  typedef protocols::filters::Filter Filter;
  typedef protocols::filters::FilterOP FilterOP;
  typedef core::Real Real;
  typedef core::pose::Pose Pose;

  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:// constructor/destructor


  // @brief default constructor
  ShapeComplementarityFilter();

  // @brief constructor with arguments
  ShapeComplementarityFilter( Real const & filtered_sc, Real const & filtered_area,
    Size const & jump_id, Size const & quick, Size const & verbose);

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

  virtual ~ShapeComplementarityFilter(){}


public:// virtual constructor


  // @brief make clone
  virtual filters::FilterOP clone() const { return new ShapeComplementarityFilter( *this ); }

  // @brief make fresh instance
  virtual filters::FilterOP fresh_instance() const { return new ShapeComplementarityFilter(); }


public:// accessor


  // @brief get name of this filter
  virtual std::string name() const { return "ShapeComplementarity"; }


public:// mutator

  void filtered_sc( Real const & filtered_sc );
  void filtered_area( Real const & filtered_area );
  void jump_id( Size const & jump_id );
  void quick( Size const & quick );
  void verbose( Size const & verbose );
  void multicomp( bool multicomp );
  void sym_dof_name( std::string const & sym_dof_name );

  std::string sym_dof_name() const;
  bool multicomp( ) const;

public:// parser

  virtual void parse_my_tag( TagPtr const tag,
    DataMap &,
    filters::Filters_map const &,
    Movers_map const &,
    Pose const & );
  void parse_def( utility::lua::LuaObject const & def,
          utility::lua::LuaObject const & score_fxns,
          utility::lua::LuaObject const & tasks );


public:// virtual main operation


  // @brief returns true if the given pose passes the filter, false otherwise.
  // In this case, the test is whether the give pose is the topology we want.
  virtual bool apply( Pose const & pose ) const;

  /// @brief
  virtual Real report_sm( Pose const & pose ) const;

  /// @brief calc shape complementarity
  virtual Size compute( Pose const & pose ) const;


private:

  core::scoring::sc::ShapeComplementarityCalculator mutable scc_;

  Real filtered_sc_;
  Real filtered_area_;
  Size jump_id_;
  Size quick_;
  Size verbose_;
  utility::vector1<core::Size> residues1_;
  utility::vector1<core::Size> residues2_;
  bool write_int_area_;

  // symmetry-specific
  bool multicomp_;
  std::string sym_dof_name_;

};

} // filters
} // protocols

#endif