SCMinMultifunc.hh

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// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
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// (c) The Rosetta software is developed by the contributing members of the Rosetta Commons.
// (c) For more information, see http://www.rosettacommons.org. Questions about this can be
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/// @file   core/pack/scmin/SCMinMultifunc.hh
/// @brief  Class for interfacing with the minimizer during sidechain minimization.
/// @author Andrew Leaver-Fay (aleaverfay@gmail.com)

#ifndef INCLUDED_core_pack_scmin_SCMinMultifunc_hh
#define INCLUDED_core_pack_scmin_SCMinMultifunc_hh

// Unit headers
#include <core/pack/scmin/SCMinMultifunc.fwd.hh>

// Package Headers
#include <core/pack/scmin/SCMinMinimizerMap.fwd.hh>

// Project Headers
#include <core/types.hh>
#include <core/conformation/Residue.fwd.hh>
// AUTO-REMOVED #include <core/id/AtomID.fwd.hh>
#include <core/optimization/Multifunc.hh>
#include <core/pose/Pose.fwd.hh>
// AUTO-REMOVED #include <core/scoring/EnergyMap.hh>
#include <core/scoring/MinimizationGraph.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>

// Utility headers
#include <utility/vector1.hh>
#include <utility/pointer/ReferenceCount.hh>

#include <core/scoring/ScoreType.hh>


namespace core {
namespace pack {
namespace scmin {

/// @brief
class SCMinMultifunc : public optimization::Multifunc
{
public:
  typedef optimization::Multivec Multivec;
public:
  /// @brief Constructor.  The pose is only modified during setup-for-scoring calls.  Its
  /// residue objects are untouched (though they are accessed).  The SCMinMultifunc modifies
  /// the residues that are contained in the SCMinMinimizerMap's AtomTreeCollection.  The
  /// minmap also describes which degrees of freedom are free.
  /// The minimization graph should have already been setup so that its edges connect all
  /// neighboring residues which will be involved in the minimization:
  /// any residue that's being minimized must have all of its neighbors represented by
  /// edges in the graph.  Active edges and nodes must already have had
  /// "setup_for_minimizing_for_{residue/residue_pair}" invoked: basically,
  /// the SCMinMultifunc is absolved of all responsibility for setting up.
  SCMinMultifunc(
    pose::Pose & p,
    utility::vector1< conformation::ResidueCOP > const & bg_residues,
    scoring::ScoreFunction const & sfxn,
    scoring::MinimizationGraph & mingraph,
    SCMinMinimizerMap & scminmap
  );

  virtual ~SCMinMultifunc();

  virtual
  Real
  operator ()( Multivec const & chi ) const;


  virtual
  void
  dfunc( Multivec const & chi, Multivec & dE_dchi ) const;

  virtual
  bool
  abort_min( Multivec const & ) const;

  using optimization::Multifunc::dump;

  /// @brief Error state reached; dump out something corresponding to the
  /// var assignment.  Default base class implementation: no_op();
  virtual
  void
  dump( Multivec const & /*vars*/, Multivec const & /*vars2*/ ) const;

private:

  /*void
  eval_atom_deriv(
    id::AtomID const & atom,
    Vector & F1,
    Vector & F2
  ) const;*/


private:
  pose::Pose & pose_;
  utility::vector1< conformation::ResidueCOP > const & bg_residues_;
  scoring::ScoreFunction const & sfxn_;
  scoring::MinimizationGraph & g_;
  SCMinMinimizerMap & scminmap_;

  //mutable scoring::EnergyMap emap_;
  scoring::ScoreTypes scoretypes_;
};



} // namespace scmin
} // namespace pack
} // namespace core

#endif