DownstreamRMSEvaluator.hh

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/// @file   protocols/match/output/DownstreamRMSEvaluator.hh
/// @brief
/// @author Alex Zanghellini (zanghell@u.washington.edu)
/// @author Andrew Leaver-Fay (aleaverfay@gmail.com), porting to mini

#ifndef INCLUDED_protocols_match_output_DownstreamRMSEvaluator_hh
#define INCLUDED_protocols_match_output_DownstreamRMSEvaluator_hh

// Unit headers
#include <protocols/match/output/DownstreamRMSEvaluator.fwd.hh>

// Package headers
#include <protocols/match/output/MatchEvaluator.hh>
#include <protocols/match/downstream/DownstreamBuilder.fwd.hh>

// Project headers
// AUTO-REMOVED #include <core/id/AtomID.hh>
#include <core/pose/Pose.fwd.hh>

// Utility headers
// AUTO-REMOVED #include <utility/vector1.hh>

// Numeric headers
// AUTO-REMOVED #include <numeric/xyzVector.hh>

#include <core/id/AtomID.fwd.hh>
#include <utility/vector1.hh>



namespace protocols {
namespace match {
namespace output {

/// @brief In the best of all possible worlds, this class would be sufficiently
/// generic such that I could compare RMS for arbitrary subsets of atoms on
/// the downstream partner, but in my first pass implementation, I'm writing
/// while aiming at the RigidLigandBuilder -- 1 residue -- and I'll compare
/// all heavy atoms.
class DownstreamRMSEvaluator : public MatchEvaluator
{
public:
  typedef core::Size       Size;
  typedef core::Vector     Vector;
  typedef core::id::AtomID AtomID;
public:
  DownstreamRMSEvaluator();
  virtual ~DownstreamRMSEvaluator();

  void
  set_downstream_pose( core::pose::PoseCOP dspose );

  void
  set_n_geometric_constraints( Size setting );

  void
  set_downstream_builder(
    Size which_geom_cst,
    downstream::DownstreamBuilderCOP ds_builder
  );

  virtual
  Real
  score( match const & m ) const;

  /// @brief Causes a graceful exit.  The DownstreamRMSEvaluator is incompatible with
  /// the match_dspos1 match definition!
  virtual
  Real
  score( match_dspos1 const & m ) const;

private:
  core::pose::PoseCOP dspose_;

  Size n_geometric_constraints_;

  utility::vector1< AtomID > atoms_to_compare_;
  utility::vector1< downstream::DownstreamBuilderCOP > ds_builders_;

};

}
}
}

#endif