SingleResidueMultifunc.hh

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// vi: set ts=2 noet:
//
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/// @file   core/optimization/SingleResidueMultifunc.hh
///
/// @brief
/// @author Ian W. Davis


#ifndef INCLUDED_core_optimization_SingleResidueMultifunc_hh
#define INCLUDED_core_optimization_SingleResidueMultifunc_hh

#include <core/optimization/SingleResidueMultifunc.fwd.hh>

#include <core/graph/Graph.fwd.hh>
#include <core/optimization/types.hh>

#include <core/optimization/AtomTreeMultifunc.hh>
// AUTO-REMOVED #include <core/optimization/MinimizerMap.fwd.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>

#include <utility/vector1.hh>


namespace core {
namespace optimization {

///@brief A streamlined AtomTreeMultifunc designed specifically for RTMIN.
///
///@details Evaluates only the energies between the specified residue and the rest
/// of the Pose, assuming the nbr_atoms do not move (as in rotamer trials and repacking).
/// Could probably be sped up further with a customized dfunc().
/// DFPMIN seems to spend most of its time in func() rather than dfunc(),
/// so there's not as much to gain there anyway.
///
class SingleResidueMultifunc : public AtomTreeMultifunc
{
  typedef AtomTreeMultifunc parent;

public:

  SingleResidueMultifunc(
    pose::Pose & pose_in,
    Size const rsd_id_in,
    MinimizerMap & min_map_in,
    scoring::ScoreFunction const & scorefxn_in,
    graph::GraphCOP packer_neighbor_graph_in,
    bool const deriv_check_in = false,
    bool const deriv_check_verbose_in = false
  );

  virtual ~SingleResidueMultifunc();

  // func
  virtual
  Real
  operator ()( Multivec const & vars ) const;

private:
  Size rsd_id_;
  graph::GraphCOP packer_neighbor_graph_;

}; // SingleResidueMultifunc


} // namespace optimization
} // namespace core

#endif // INCLUDED_core_optimization_SingleResidueMultifunc_HH