NcontactsFilter.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/NcontactsFilter.hh
/// @brief header file for NcontactsFilter class.
/// @detailed
/// @author Nobuyasu Koga ( nobuyasu@uw.edu )


#ifndef INCLUDED_protocols_fldsgn_filters_NcontactsFilter_hh
#define INCLUDED_protocols_fldsgn_filters_NcontactsFilter_hh

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

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

// Project Headers
#include <core/types.hh>
#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>

//// C++ headers
#include <map>
#include <string>

#include <utility/vector1.hh>


namespace protocols {
namespace fldsgn {
namespace filters {

class NcontactsFilter : public protocols::filters::Filter {
public:


  typedef protocols::filters::Filter Super;
  typedef std::string String;
  typedef core::Size Size;
  typedef core::Real Real;
  typedef protocols::filters::Filter Filter;
  typedef protocols::filters::FilterOP FilterOP;
  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
  NcontactsFilter();

  /// @brief default constructor
  NcontactsFilter( String const & report_type, Real const filter_value );

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

  /// @brief destructor
  virtual ~NcontactsFilter();


public:// virtual constructor


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

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


public:// accessor


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


public:// main calculator


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


public:// virtual main operations


  /// @brief used to report score
  virtual Real report_sm( Pose const & pose ) const;

  /// @brief used to report score
  virtual void report( std::ostream & out, 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;


public:// parser


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


private:

  /// @brief
  String report_type_;

  /// @brief
  Real filter_value_;

}; //NontactFilter


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

#endif