RmsdFilter.hh

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// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
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/// @file protocols/protein_interface_design/filters/RmsdFilter.hh
/// @brief Find packing defects at an interface using packstat score terms
/// @author Jacob Corn (jecorn@u.washington.edu)

#ifndef INCLUDED_protocols_protein_interface_design_filters_RmsdFilter_hh
#define INCLUDED_protocols_protein_interface_design_filters_RmsdFilter_hh


#include <core/pose/Pose.fwd.hh>
#include <core/types.hh>
#include <protocols/filters/Filter.hh>
#include <utility/tag/Tag.fwd.hh>
#include <list>

#include <utility/vector1.hh>


namespace protocols {
namespace protein_interface_design {
namespace filters {

class RmsdFilter : public protocols::filters::Filter
{
public:
  RmsdFilter();
  RmsdFilter(
    std::list<core::Size> const selection,
    bool const superimpose,
    core::Real const threshold,
    core::pose::PoseOP reference_pose
  );
  bool apply( core::pose::Pose const & pose ) const;
  protocols::filters::FilterOP clone() const;
  protocols::filters::FilterOP fresh_instance() const{
    return new RmsdFilter();
  }
  void report( std::ostream & out, core::pose::Pose const & pose ) const;
  core::Real report_sm( core::pose::Pose const & pose ) const;
  core::Real compute( core::pose::Pose const & pose ) const;
  virtual ~RmsdFilter();
  void parse_my_tag( utility::tag::TagPtr const tag, protocols::moves::DataMap & data_map, protocols::filters::Filters_map const &, protocols::moves::Movers_map const &, core::pose::Pose const & reference_pose );
  void superimpose_on_all( bool const b ){ superimpose_on_all_ = b; }
  bool superimpose_on_all() const{ return superimpose_on_all_; }
private:
  std::list< core::Size > selection_;
  bool superimpose_, symmetry_;
  core::Real threshold_;
  core::pose::PoseOP reference_pose_;

  bool selection_from_segment_cache_;
  bool superimpose_on_all_; // dflt false; if segments are defined, are those to be used for superimposing or only to measure rmsd?

};

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

#endif //INCLUDED_protocols_protein_interface_design_filters_RmsdFilter_HH_