ConstraintEnergyContainer.hh

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//
// (c) Copyright Rosetta Commons Member Institutions.
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/// @file   core/scoring/constraints/ConstraintsEnergyContainer.hh
/// @brief  Constraints Energy Container class declaration
/// @author Andrew Leaver-Fay

#ifndef INCLUDED_core_scoring_constraints_ConstraintEnergyContainer_hh
#define INCLUDED_core_scoring_constraints_ConstraintEnergyContainer_hh

// Unit headers
#include <core/scoring/constraints/ConstraintEnergyContainer.fwd.hh>

// Package headers
#include <core/scoring/LREnergyContainer.hh>
#include <core/scoring/constraints/ConstraintGraph.fwd.hh>
#include <core/scoring/constraints/ConstraintSet.fwd.hh>

#include <core/scoring/EnergyMap.fwd.hh>
// AUTO-REMOVED #include <core/scoring/ScoreFunction.fwd.hh>

// AUTO-REMOVED #include <core/scoring/ScoreType.hh>

// Project headers
#include <core/pose/Pose.fwd.hh>
#include <core/graph/Graph.hh>

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


namespace core {
namespace scoring {
namespace constraints {

class CstResNeighbIterator : public ResidueNeighborIterator {
public:
  typedef graph::Node::EdgeListIter EdgeListIter;

public:

  CstResNeighbIterator( Size focused_node, EdgeListIter edge_iter);

  virtual ~CstResNeighbIterator();

  virtual ResidueNeighborIterator const & operator = ( ResidueNeighborIterator const & );
  virtual ResidueNeighborIterator const & operator ++ ();
  virtual bool operator == ( ResidueNeighborIterator const & ) const;
  virtual bool operator != ( ResidueNeighborIterator const & ) const;

  virtual Size upper_neighbor_id() const;
  virtual Size lower_neighbor_id() const;

  virtual Size residue_iterated_on() const;
  virtual Size neighbor_id() const;

  virtual void save_energy( EnergyMap const & );
  virtual void retrieve_energy( EnergyMap & ) const;
  virtual void accumulate_energy( EnergyMap & ) const;

  virtual void mark_energy_computed();
  virtual void mark_energy_uncomputed();

  virtual bool energy_computed() const;
protected:

  static ConstraintEdge * downcast_cstedge( graph::Edge * );

private:
  Size focused_node_;
  EdgeListIter edge_iter_;

};

class CstResNeighbConstIterator : public ResidueNeighborConstIterator {
public:
  typedef graph::Node::EdgeListConstIter EdgeListConstIter;

public:
  CstResNeighbConstIterator( Size focused_node, EdgeListConstIter edge_iter);

  virtual ~CstResNeighbConstIterator();

  virtual ResidueNeighborConstIterator const & operator = ( ResidueNeighborConstIterator const & );
  virtual ResidueNeighborConstIterator const & operator ++ ();
  virtual bool operator == ( ResidueNeighborConstIterator const & ) const;
  virtual bool operator != ( ResidueNeighborConstIterator const & ) const;

  virtual Size upper_neighbor_id() const;
  virtual Size lower_neighbor_id() const;

  virtual Size residue_iterated_on() const;
  virtual Size neighbor_id() const;

  virtual void retrieve_energy( EnergyMap & ) const;
  virtual void accumulate_energy( EnergyMap & ) const;

  virtual bool energy_computed() const;

protected:
  static ConstraintEdge const * downcast_cstedge( graph::Edge const * );

private:
  Size focused_node_;
  graph::Node::EdgeListConstIter edge_iter_; // no need to store a const iterator if this class guarantees that no non-const methods are called

};

class CstEnergyContainer : public LREnergyContainer {

public:
  CstEnergyContainer();

  CstEnergyContainer( pose::Pose const & );

  virtual
  ~CstEnergyContainer();

  virtual
  bool empty() const;

  virtual
  LREnergyContainerOP clone() const;

  virtual
  void
  set_num_nodes( Size );

  virtual
  ResidueNeighborConstIteratorOP
  const_neighbor_iterator_begin( int resid ) const;

  virtual
  ResidueNeighborConstIteratorOP
  const_neighbor_iterator_end( int resid ) const;

  virtual
  ResidueNeighborConstIteratorOP
  const_upper_neighbor_iterator_begin( int resid ) const;

  virtual
  ResidueNeighborConstIteratorOP
  const_upper_neighbor_iterator_end( int resid ) const;

  virtual
  ResidueNeighborIteratorOP
  neighbor_iterator_begin( int resid );

  virtual
  ResidueNeighborIteratorOP
  neighbor_iterator_end( int resid );

  virtual
  ResidueNeighborIteratorOP
  upper_neighbor_iterator_begin( int resid );

  virtual
  ResidueNeighborIteratorOP
  upper_neighbor_iterator_end( int resid );

  /// Does the constraint graph that this CEC defines match up with the constraint set stored
  /// in the pose?
  bool
  matches( ConstraintSetCOP cst_set );

private:
  ConstraintGraphOP cst_graph_;

  Size cst_set_revision_id_;
  ConstraintSetCOP constraint_set_;

};

}
}
}

#endif