HSSTripletFilter.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 ./src/protocols/fldsgn/filters/HSSTripletFilter.hh
/// @brief header file for HSSTripletFilter class.
/// @detailed
/// @author Nobuyasu Koga ( nobuyasu@uw.edu )


#ifndef INCLUDED_protocols_fldsgn_filters_HSSTripletFilter_hh
#define INCLUDED_protocols_fldsgn_filters_HSSTripletFilter_hh

// Unit Headers
#include <protocols/fldsgn/filters/HSSTripletFilter.fwd.hh>

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

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

// Utility headers

// 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 fldsgn {
namespace filters {

class HSSTripletFilter : public protocols::filters::Filter {
public:


  typedef protocols::filters::Filter Super;
  typedef protocols::filters::Filter Filter;
  typedef std::string String;
  typedef core::Real Real;
  typedef core::Size Size;
  typedef protocols::filters::FilterOP FilterOP;
  typedef core::pose::Pose Pose;
  typedef protocols::fldsgn::topology::HSSTriplet  HSSTriplet;
  typedef protocols::fldsgn::topology::HSSTriplets  HSSTriplets;
  typedef protocols::fldsgn::topology::HSSTripletSet  HSSTripletSet;
  typedef protocols::fldsgn::topology::HSSTripletSetOP  HSSTripletSetOP;

  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
  HSSTripletFilter();

  // @brief constructor with arguments
  HSSTripletFilter( HSSTriplets const & hss3s );

  // @brief constructor with arguments
  HSSTripletFilter( String const & hss3s );

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

  virtual ~HSSTripletFilter(){}


public:// virtual constructor


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

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


public:// mutator


  // @brief add hsstriplets for filtering
  void add_hsstriplets( HSSTriplets const & hss3s );

  // @brief set secondary strucure elements
  void secstruct( String const & ss );

  // @brief minimum distance for filtering
  void filter_min_dist( Real const r );

  // @brief maximum distance for filtering
  void filter_max_dist( Real const r );

  /// @brief miniimum angle for filtering
  void filter_min_angle( Real const r );

  /// @brief maximum angle for filtering
  void filter_max_angle( Real const r );

  /// @brief set output id
  void output_id( Size const i );

  /// @brief set output type
  void output_type( String const & s );


public:// accessor


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


public:// parser


  virtual void parse_my_tag( TagPtr const tag,
                             DataMap &,
                             Filters_map const &,
                             Movers_map const &,
                             Pose const & );


public:// virtual main operation


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

  /// @brief
  Real compute( Pose const & pose ) const;


  // @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;


private:


  /// @brief hsstriplet
  HSSTripletSetOP hss3set_;

  /// @brief if value is empty, dssp will run for ss definition ( default is emptry )
  mutable String secstruct_;

  /// @brief filtered min distance between helix and sheet
  Real filter_min_dist_;

  /// @brief filtered max distance between helix and sheet
  Real filter_max_dist_;

  /// @brief filtered min angle between helix and sheet
  Real filter_min_angle_;

  /// @brief filtered max angle between helix and sheet
  Real filter_max_angle_;

  /// @brief output id of HSSTriplet
  Size output_id_;

  /// @brief output type, dist or angle
  String output_type_;

  /// @brief output value, the result of filterring calculation
  mutable Real output_value_;


};

} // filters
} // fldsgn
} // protocols

#endif