FilterScan.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 sw=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 protocols/filters/FilterScan.hh
/// @brief Scans a task factory, mutates to each designable residue and evaluates a filter. Mutations that pass the filter are output in a resfile format
/// @author Sarel Fleishman (sarelf@uw.edu)

#ifndef INCLUDED_protocols_protein_interface_design_filters_FilterScan_hh
#define INCLUDED_protocols_protein_interface_design_filters_FilterScan_hh


// Project Headers
#include <protocols/filters/Filter.hh>
#include <core/pose/Pose.fwd.hh>
#include <utility/tag/Tag.fwd.hh>
#include <protocols/moves/DataMap.fwd.hh>
#include <protocols/moves/Mover.fwd.hh>
#include <protocols/protein_interface_design/filters/FilterScan.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>

#include <core/pack/task/TaskFactory.fwd.hh>
#include <utility/vector1.hh>
#include <core/chemical/AA.hh>
#include <protocols/simple_filters/DeltaFilter.fwd.hh>

// Unit headers

namespace protocols {
namespace protein_interface_design{
namespace filters {

class FilterScanFilter : public protocols::filters::Filter
{
private:
  typedef protocols::filters::Filter parent;
public:
  /// @brief default ctor
  FilterScanFilter();
  virtual ~FilterScanFilter();

  ///@brief Constructor with a single target residue
  virtual bool apply( core::pose::Pose const & pose ) const;
  virtual void report( std::ostream & out, core::pose::Pose const & pose ) const;
  virtual core::Real report_sm( core::pose::Pose const & pose ) const;
  virtual protocols::filters::FilterOP clone() const;
  virtual protocols::filters::FilterOP fresh_instance() const;
  /// Undefined, commenting out to fix PyRosetta build  core::Real compute( core::pose::Pose const & pose ) const;
  core::pack::task::TaskFactoryOP task_factory() const;
  void task_factory( core::pack::task::TaskFactoryOP task_factory );
  void resfile_name( std::string const resfile_name);
  void score_log_file( std::string const score_log_file);
  std::string resfile_name() const;
  std::string score_log_file() const;
  protocols::filters::FilterOP triage_filter() const;
  void triage_filter( protocols::filters::FilterOP filter );

  protocols::filters::FilterOP filter() const;
  void filter( protocols::filters::FilterOP filter );
  std::string resfile_general_property() const;
  void resfile_general_property( std::string const );
  void relax_mover( protocols::moves::MoverOP  mover );
  protocols::moves::MoverOP relax_mover() const;
  core::scoring::ScoreFunctionOP scorefxn() const;
  void scorefxn( core::scoring::ScoreFunctionOP scorefxn );
  void parse_my_tag( utility::tag::TagPtr const tag,
    protocols::moves::DataMap &,
    protocols::filters::Filters_map const &,
    protocols::moves::Movers_map const &,
    core::pose::Pose const & );
  bool unbound() const;
  void unbound( bool const u );
  core::Size jump() const;
  void jump( core::Size const j );
  bool delta() const;
  void delta( bool const d );
  bool report_all() const;
  void report_all( bool const ra );
  void dump_pdb( bool const d );
  bool dump_pdb() const;
  bool rtmin() const{ return rtmin_; }
  void rtmin( bool const r ){ rtmin_ = r; }
  void single_substitution( core::pose::Pose & pose, core::Size const resi, core::chemical::AA const target_aa ) const;
  utility::vector1< protocols::simple_filters::DeltaFilterOP > delta_filters() const;
  void delta_filters( utility::vector1< protocols::simple_filters::DeltaFilterOP > const d );
private:
  core::pack::task::TaskFactoryOP task_factory_;
  protocols::filters::FilterOP triage_filter_;//dflt null; mutations that are categorically rejected, no matter what
  protocols::filters::FilterOP filter_;//dflt null; a filter to use for its report functionality to probe the pose's state
  std::string score_log_file_;
  std::string resfile_name_;
  std::string resfile_general_property_; //dflt nataa; what to write in the resfile above the 'start' line
  protocols::moves::MoverOP relax_mover_; //dflt nullmover; what to do after mutation
  core::scoring::ScoreFunctionOP scorefxn_; // which scorefxn to use during packing
  bool delta_; // dflt false; compute as delta? If true, all values are reported relative to the baseline input pose's filter evaluation.
  bool unbound_;
  bool report_all_;
  core::Size jump_;
  void unbind( core::pose::Pose & ) const; //utility function for unbinding the pose
  bool dump_pdb_; // dflt false; dump a pdb for each substitution (with extensions signifying the substitution).
  bool rtmin_; //dflt false; shall we do rtmin after each mutation (and at baseline)?
  utility::vector1< protocols::simple_filters::DeltaFilterOP > delta_filters_;
};

} // filters
} //protein_interface_design
} // protocols

#endif //INCLUDED_protocols_Filters_FilterScanFilter_HH_