AlaScan.hh

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// vi: set ts=2 noet:
//
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/// @file protocols/simple_filters/AlaScan.hh
/// @brief definition of filter class AlsScan.
/// @author Sarel Fleishman (sarelf@u.washington.edu), Jacob Corn (jecorn@u.washington.edu)

#ifndef INCLUDED_protocols_simple_filters_AlaScan_hh
#define INCLUDED_protocols_simple_filters_AlaScan_hh

#include <protocols/simple_filters/AlaScan.fwd.hh>


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

#include <utility/vector1.hh>

namespace protocols {
namespace simple_filters {
  
class AlaScan : public filters::Filter
{
public :
  AlaScan() : filters::Filter( "AlaScan" ) {}
  AlaScan( bool const chain1, bool const chain2, core::Size const repeats, core::Real const dist, core::scoring::ScoreFunctionCOP scorefxn, core::Size const jump, bool const symmetry );
  bool apply( core::pose::Pose const & ) const{ return true; }
  filters::FilterOP clone() const {
    return new AlaScan( *this );
  }
  filters::FilterOP fresh_instance() const{
    return new AlaScan();
  }

  void report( std::ostream & out, core::pose::Pose const & pose ) const;
  void report_symmetry( std::ostream & out, core::pose::Pose const & pose ) const;
  core::Real report_sm( core::pose::Pose const & ) const { return (0.0); };
  void chain1( bool const c1 ){ chain1_ = c1; }
  void chain2( bool const c2 ){ chain2_ = c2; }
  void dist( core::Real const d ){ distance_threshold_ = d; }
  void scorefxn( core::scoring::ScoreFunctionOP scorefxn );
  core::Real ddG_for_single_residue( core::pose::Pose const & pose, core::Size const resi ) const;
  bool chain1() const{ return chain1_; }
  bool chain2() const{ return chain2_; }
  core::Size repeats() const { return repeats_; }
  void repeats( core::Size const r ) { repeats_ = r; }
  core::Size jump() const { return jump_; }
  void jump( core::Size const j ) { jump_ = j; }
  core::Real dist() const{ return distance_threshold_; }
  virtual ~AlaScan();
  void repack( bool const repack );
  bool repack() const;
  void parse_my_tag( utility::tag::TagPtr const tag, protocols::moves::DataMap &, filters::Filters_map const &, protocols::moves::Movers_map const &, core::pose::Pose const & );
private:
  bool chain1_, chain2_;
  core::Size repeats_;
  core::Real distance_threshold_;
  core::Size jump_;
  bool symmetry_;
  core::scoring::ScoreFunctionOP scorefxn_;
  bool repack_; //dflt true; do you want to repack the partners in the bound and unbound states?
};


}
}
#endif