BindingStrainFilter.hh

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// vi: set ts=2 sw=2 noet:
//
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/// @file protocols/filters/BindingStrainFilter.hh
/// @brief Reports the rotameric energy strain upon binding, by separating the monomers, repacking, minimizing, and measuring the energy difference from the bound but separated state
/// @author Sarel Fleishman (sarelf@uw.edu)

#ifndef INCLUDED_protocols_protein_interface_design_filters_BindingStrainFilter_hh
#define INCLUDED_protocols_protein_interface_design_filters_BindingStrainFilter_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/protein_interface_design/filters/BindingStrainFilter.fwd.hh>
#include <protocols/moves/Mover.fwd.hh>
#include <core/pack/task/TaskFactory.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>

#include <utility/vector1.hh>

// Unit headers

namespace protocols {
namespace protein_interface_design{
namespace filters {

class BindingStrainFilter : public protocols::filters::Filter
{
private:
  typedef protocols::filters::Filter parent;
public:
  /// @brief default ctor
  BindingStrainFilter();
  ///@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;
  core::Real compute( core::pose::Pose const & pose ) const;
  virtual ~BindingStrainFilter();
  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 & );
  core::Size jump() const;
  void jump( core::Size const j );
  protocols::moves::MoverOP relax_mover() const;
  void relax_mover( protocols::moves::MoverOP const mover );
  core::scoring::ScoreFunctionOP scorefxn() const;
  void scorefxn( core::scoring::ScoreFunctionOP scorefxn );
  core::pack::task::TaskFactoryOP task_factory() const;
  void task_factory( core::pack::task::TaskFactoryOP task );
  core::Real threshold() const;
  void threshold( core::Real const t );
private:
  core::pack::task::TaskFactoryOP task_factory_; // what to repack?
  core::scoring::ScoreFunctionOP scorefxn_;
  protocols::moves::MoverOP relax_mover_; // potentially useful for minimizing after separation
  core::Size jump_; // dflt 1; which jump to separate
  core::Real threshold_; // dflt 3; how much strain to allow?
  void unbind( core::pose::Pose & ) const; //utility function for unbinding the pose
};

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

#endif //INCLUDED_protocols_Filters_BindingStrainFilter_HH_