BoltzmannFilter.hh

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// vi: set ts=2 sw=2 noet:
//
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/// @file protocols/filters/BoltzmannFilter.hh
/// @brief Reports the average degree of connectivity of interface residues
/// @author Sarel Fleishman (sarelf@uw.edu)

#ifndef INCLUDED_protocols_protein_interface_design_filters_BoltzmannFilter_hh
#define INCLUDED_protocols_protein_interface_design_filters_BoltzmannFilter_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/BoltzmannFilter.fwd.hh>

#include <utility/vector1.hh>

// Unit headers

namespace protocols {
namespace protein_interface_design{
namespace filters {

class BoltzmannFilter : public protocols::filters::Filter
{
private:
  typedef protocols::filters::Filter parent;
public:
  /// @brief default ctor
  BoltzmannFilter();
  ///@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 ~BoltzmannFilter();
  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 & );
  void add_positive_filter( protocols::filters::FilterOP f );
  void add_negative_filter( protocols::filters::FilterOP f );
  void anchors( utility::vector1< core::Real > const anchors );
  utility::vector1< core::Real > anchors() const;
  utility::vector1< protocols::filters::FilterOP > get_positive_filters() const;
  utility::vector1< protocols::filters::FilterOP > get_negative_filters() const;
  void temperature( core::Real const temp );
  core::Real temperature() const;
  void triage_threshold( core::Real const t );
  core::Real triage_threshold() const;
  core::Real fitness_threshold() const;
  void fitness_threshold( core::Real const f );
  bool norm_neg() const;
  void norm_neg( bool const n );
private:
  utility::vector1< protocols::filters::FilterOP > positive_filters_;
  utility::vector1< protocols::filters::FilterOP > negative_filters_;
  utility::vector1< core::Real > anchors_; // anchors to positive states, to ensure that they don't drift upwards in energy too much. Defaults to empty vector, in which case this is not applied.

  core::Real temperature_;
  core::Real fitness_threshold_;
  core::Real triage_threshold_;
  bool norm_neg_;
};

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

#endif //INCLUDED_protocols_Filters_BoltzmannFilter_HH_