PackerNeighborGraphFilter.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
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/// @file src/protocols/simple_filters/PackerNeighborGraphFilter.hh
/// @brief header file for packer neighbor graph based filter
/// @detailed
///
///
///
/// @author Florian Richter, floric@u.washington.edu (march 09 )

#ifndef INCLUDED_protocols_simple_filters_PackerNeighborGraphFilter_hh
#define INCLUDED_protocols_simple_filters_PackerNeighborGraphFilter_hh

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

// Project Headers
//#include <core/graph/Graph.fwd.hh>
#include <core/pack/task/PackerTask.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/types.hh>


// Utility headers
//#include <utility/pointer/ReferenceCount.hh>
// AUTO-REMOVED #include <utility/vector1.hh>

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

#include <utility/vector1.hh>


namespace protocols {
namespace simple_filters {



/// @details helper class for PackerNeighborGraphFilter
class RegionalConnections {

public:

  RegionalConnections(
    std::set< core::Size > const & reg1,
    std::set< core::Size > const & reg2,
    core::Size required_cons
    ) : region1_( reg1 ), region2_( reg2 ), required_connections_( required_cons ), num_cons_( 0 )
  {}

  std::set< core::Size > const &
  region1() const {
    return region1_; }

  std::set< core::Size > const &
  region2() const {
    return region2_; }

  bool
  enough_connections() const {
    return (required_connections_ <= num_cons_); }

  //core::Size
  //num_connections() const {
  //  return num_connections_; }

  void
  reset_num_connections() const{
    num_cons_ = 0; }

  void
  check_if_connected_residues_belong_to_regions(
    core::Size res1,
    core::Size res2
  ) const;

private:
  std::set< core::Size > region1_;
  std::set< core::Size > region2_;

  core::Size required_connections_;

  mutable core::Size num_cons_;

};

/// @details filter that creates a packer neighbor graph of the pose
/// @details in every apply function and returns true if this graph
/// @details satisfies a specified connectivity
class PackerNeighborGraphFilter : public protocols::filters::Filter {

public:

  PackerNeighborGraphFilter(
    core::pack::task::PackerTaskCOP task,
    core::scoring::ScoreFunctionCOP sfxn
    ) : task_( task ), sfxn_( sfxn ), task_invalidated_( false ) {}


  PackerNeighborGraphFilter();

  ~PackerNeighborGraphFilter();


  filters::FilterOP clone() const {
    return new PackerNeighborGraphFilter( *this ); }

  filters::FilterOP fresh_instance() const {
    return new PackerNeighborGraphFilter(); }



  /// @brief Returns true if the given pose passes the filter, false otherwise.
  virtual bool apply( core::pose::Pose const & pose ) const;

  virtual
  std::string name() const { return "PackerNeighborGraphFilter"; }

  void
  set_task( core::pack::task::PackerTaskCOP task ){
    task_ = task; }

  /// @brief note: will overwrite if information for this residue has already been entered
  void
  set_required_connections_for_residue(
    core::Size residue,
    core::Size required_connections
  );

  /// @brief note: will increase required connections for this residue by 1
  void
  add_required_connection_for_residue(
    core::Size residue
  );

  void
  add_required_connections_between_regions(
    std::set< core::Size > const & region1,
    std::set< core::Size > const & region2,
    core::Size required_connections
  );


private:

  core::pack::task::PackerTaskCOP task_;
  core::scoring::ScoreFunctionCOP sfxn_;

  std::map< core::Size, core::Size > required_connections_per_res_;

  utility::vector1< RegionalConnections > required_connections_between_regions_;

  bool task_invalidated_;

};


typedef utility::pointer::owning_ptr< PackerNeighborGraphFilter >  PackerNeighborGraphFilterOP;
typedef utility::pointer::owning_ptr< PackerNeighborGraphFilter const >  PackerNeighborGraphFilterCOP;

} // filters
} // protocols

#endif