ConstraintGraph.hh

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// vi: set ts=2 noet:
//
// (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_ConstraintGraph_hh
#define INCLUDED_core_scoring_constraints_ConstraintGraph_hh

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

// Project headers
#include <core/graph/Graph.hh>
#include <core/types.hh>

namespace core {
namespace scoring {
namespace constraints {

class ConstraintNode : public graph::Node
{

public:
  typedef graph::Node parent;
  typedef graph::Node Node;

public:
  ConstraintNode( graph::Graph*, Size node_id );
  virtual ~ConstraintNode();

  virtual void copy_from( Node const * source );

  virtual Size count_static_memory() const;
  virtual Size count_dynamic_memory() const;

};

class ConstraintEdge : public graph::Edge
{

public:
  typedef graph::Edge parent;
  typedef graph::Edge Edge;

public:
  ConstraintEdge( graph::Graph* owner, Size first_node_ind, Size second_node_ind);
  ConstraintEdge( graph::Graph* owner, ConstraintEdge const & example_edge );
  virtual ~ConstraintEdge();

  virtual void copy_from( Edge const * source );

  virtual Size count_static_memory() const;
  virtual Size count_dynamic_memory() const;

  void rna_bond_geometry_energy( Energy );
  void atom_pair_constraint_energy( Energy );
  void coordinate_constraint_energy( Energy );
  void angle_constraint_energy( Energy );
  void dihedral_constraint_energy( Energy );
  void backbone_stub_constraint_energy( Energy );
  void res_type_linking_constraint_energy( Energy );


  Energy rna_bond_geometry_energy() const;
  Energy atom_pair_constraint_energy() const;
  Energy coordinate_constraint_energy() const;
  Energy angle_constraint_energy() const;
  Energy dihedral_constraint_energy() const;
  Energy backbone_stub_constraint_energy() const;
  Energy res_type_linking_constraint_energy() const;

  void energy_computed( bool setting );
  bool energy_computed() const;

private:

  Energy rna_bond_geometry_energy_;
  Energy atom_pair_constraint_energy_;
  Energy coordinate_constraint_energy_;
  Energy angle_constraint_energy_;
  Energy dihedral_constraint_energy_;
  Energy backbone_stub_constraint_energy_;
  Energy res_type_linking_constraint_energy_;


  bool energy_computed_;

};

class ConstraintGraph : public graph::Graph
{

public:
  typedef graph::Graph parent;
  typedef graph::Graph Graph;

public:
  ConstraintGraph();
  ConstraintGraph(Size num_nodes);
  ConstraintGraph( ConstraintGraph const & source );
  ConstraintGraph & operator = ( ConstraintGraph const & source );

  virtual ~ConstraintGraph();

  virtual void delete_edge( graph::Edge * edge );

  //virtual void copy_from( Graph const * source ); //? why haven't I implemented something like this in the base class?

protected:

  virtual Size count_static_memory() const;
  virtual Size count_dynamic_memory() const;

  virtual graph::Node * create_new_node( Size node_index );
  virtual graph::Edge * create_new_edge( Size index1, Size index2);
  virtual graph::Edge * create_new_edge( graph::Edge const * example_edge );


};

}
}
}

#endif