RotamerDNAHBondFilter.hh

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// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
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/// @file   protocols/dna/RotamerDNAHBondFilter.hh
/// @brief  when passed to a PackerTask, filters rotamers for contact to DNA in an -ex dependent manner
/// @author ashworth

#ifndef INCLUDED_protocols_dna_RotamerDNAHBondFilter_hh
#define INCLUDED_protocols_dna_RotamerDNAHBondFilter_hh

// Unit Headers
#include <protocols/dna/RotamerDNAHBondFilter.fwd.hh>

// Package Headers
#include <core/pack/rotamer_set/RotamerSet.fwd.hh>
#include <core/pack/rotamer_set/RotamerSetOperation.hh>
#include <core/graph/Graph.fwd.hh>
#include <core/pack/task/PackerTask.fwd.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <core/pack/dunbrack/ChiSet.fwd.hh>
#include <core/scoring/hbonds/HBondDatabase.fwd.hh>
#include <core/scoring/hbonds/HBondOptions.fwd.hh>

#include <utility/vector1.hh>


namespace protocols {
namespace dna {

class RotamerDNAHBondFilter : public core::pack::rotamer_set::RotamerOperation
{
public:
  RotamerDNAHBondFilter(
    core::Real threshold = -0.5,
    bool base_only = true
  );
  virtual ~RotamerDNAHBondFilter();

  virtual
  bool
  operator() (
    core::conformation::ResidueOP rotamer,
    core::pose::Pose const & pose,
    core::scoring::ScoreFunction const & scorefxn,
    core::pack::task::ResidueLevelTask const & rtask,
    core::graph::GraphCOP packer_neighbor_graph,
    core::pack::dunbrack::ChiSetOP chi_set
  );

  void report() const;

private:
  core::Real threshold_;
  bool base_only_;
  core::Size nfiltered_;
  core::Size naccepted_;
  core::scoring::hbonds::HBondDatabaseCOP hb_database_;
  core::scoring::hbonds::HBondOptionsOP hbondoptions_;

};

}
}

#endif