SidechainStateAssignment.hh

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/// @file   core/pack/scmin/SidechainStateAssignment.hh
/// @brief  Declaration for the class that holds a state assignment for an entire system under continuous sidechain optimization
/// @author Andrew Leaver-Fay (aleaverfay@gmail.com)

#ifndef INCLUDED_core_pack_scmin_SidechainStateAssignment_HH
#define INCLUDED_core_pack_scmin_SidechainStateAssignment_HH

// Package Headers
// AUTO-REMOVED #include <core/pack/scmin/AtomTreeCollection.hh>

// utility
#include <utility/vector1.hh>

#include <core/types.hh>
#include <core/pack/scmin/AtomTreeCollection.fwd.hh>


namespace core {
namespace pack {
namespace scmin {


/// A simple class for tracking a network state and its energy where
/// each sidechain's state is described by a series of chi angles.
class SidechainStateAssignment {
public:
  SidechainStateAssignment( Size nmoltenres );
  SidechainStateAssignment( SidechainStateAssignment const & );
  SidechainStateAssignment const &
  operator = ( SidechainStateAssignment const & );

  scmin::ResidueAtomTreeCollectionMomento & state_momento( Size moltenresid );
  void assign_state( Size moltenresid, Size orig_rotid );
  void assign_energy( Real energy );

  scmin::ResidueAtomTreeCollectionMomento const & momento_for_moltenres( Size moltenresid ) const;
  Size orig_rotamer_id_for_moltenres( Size moltenres ) const;
  Real energy() const { return energy_; }
  bool any_unassigned() const;
  Size n_unassigned() const { return n_unassigned_; }

private:
  Size nmoltenres_;
  utility::vector1< scmin::ResidueAtomTreeCollectionMomento > state_assignments_;
  utility::vector1< Size > original_rotamer_id_;
  Real energy_;
  Size n_unassigned_;
};


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

#endif