DiversifyCrmsdByClustering.hh

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// vi: set ts=2 noet:
//
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/// @file   protocols/frag_picker/DiversifyCrmsdByClustering.hh
/// @brief provides a selector that picks fragments diversified by crmsd (by means of hierarchical clustering)
/// @author Dominik Gront (dgront@chem.uw.edu.pl)

#ifndef INCLUDED_protocols_frag_picker_DiversifyCrmsdByClustering_hh
#define INCLUDED_protocols_frag_picker_DiversifyCrmsdByClustering_hh

// package headers
#include <protocols/frag_picker/FragmentCandidate.fwd.hh>
#include <protocols/frag_picker/FragmentSelectingRule.hh>
#include <protocols/frag_picker/scores/FragmentScoreMap.fwd.hh>

// AUTO-REMOVED #include <core/pose/Pose.fwd.hh>

#include <core/types.hh>

#include <ObjexxFCL/FArray2D.hh>
#include <ObjexxFCL/FArray1D.hh>

#include <utility/vector1.hh>


namespace protocols {
namespace frag_picker {

using namespace ObjexxFCL;
using namespace core;

/// @brief selects fragments by running several selectors
class DiversifyCrmsdByClustering: public FragmentSelectingRule {
public:

  /// @brief  Constructor sets the desired number of fragments and crmsd cutoff.
  DiversifyCrmsdByClustering(Size frags_per_pos) : FragmentSelectingRule(frags_per_pos) {}

  /// @brief  Selects desired number of fragments from a given set of candidates
  virtual void select_fragments( ScoredCandidatesVector1 const&, ScoredCandidatesVector1& );

  virtual ~DiversifyCrmsdByClustering() {
  }

private:
  void copy_coordinates(FragmentCandidateOP src,FArray2D_double & dst);
  Real resulting_cutoff_;
  utility::vector1<FArray2D_double> xyz_;
  FArray1D_double weights_;
};

} // frag_picker
} // protocols


#endif /* INCLUDED_protocols_frag_picker_DiversifyCrmsdByClustering_HH */