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core::scoring::MinimizationGraph Class Reference

Class to hold all the minimization-specific data that's required to efficiently evaluate the score function and its derivatives on a structure of fixed sequence and chemical identity. More...

#include <MinimizationGraph.hh>

Inheritance diagram for core::scoring::MinimizationGraph:
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Public Types

typedef utility::graph::Graph parent
 
typedef std::list< EnergyMethodCOP > Energies
 
typedef Energies::const_iterator EnergiesIterator
 

Public Member Functions

 ~MinimizationGraph () override
 
 MinimizationGraph (Size num_nodes)
 
 MinimizationGraph ()
 
 MinimizationGraph (MinimizationGraph const &src)
 
MinimizationGraphoperator= (MinimizationGraph const &rhs)
 assignment operator – performs a deep copy More...
 
MinimizationNode const * get_minimization_node (Size index) const
 
MinimizationNodeget_minimization_node (Size index)
 
MinimizationEdgefind_minimization_edge (Size n1, Size n2)
 
MinimizationEdge const * find_minimization_edge (Size n1, Size n2) const
 
void delete_edge (utility::graph::Edge *edge) override
 
void add_whole_pose_context_enmeth (EnergyMethodCOP enmeth, core::pose::Pose const &pose)
 
EnergiesIterator whole_pose_context_enmeths_begin () const
 
EnergiesIterator whole_pose_context_enmeths_end () const
 
void set_fixed_energies (EnergyMap const &)
 
EnergyMap const & fixed_energies () const
 

Public Attributes

 __pad0__:EnergyMethodCOP EnergyMethodCOP
 

Protected Member Functions

Size count_static_memory () const override
 
Size count_dynamic_memory () const override
 
utility::graph::Nodecreate_new_node (Size index) override
 Factory method for node creation. More...
 
utility::graph::Edgecreate_new_edge (Size index1, Size index2) override
 Factory method for edge creation. More...
 
utility::graph::Edgecreate_new_edge (utility::graph::Edge const *example_edge) override
 Factory copy-constructor method for edge creation. More...
 

Private Attributes

Energies whole_pose_context_enmeths_
 
EnergyMap fixed_energies_
 
boost::unordered_object_pool< MinimizationEdge > * minimization_edge_pool_
 

Detailed Description

Class to hold all the minimization-specific data that's required to efficiently evaluate the score function and its derivatives on a structure of fixed sequence and chemical identity.

Member Typedef Documentation

◆ Energies

typedef std::list< EnergyMethodCOP > core::scoring::MinimizationGraph::Energies

◆ EnergiesIterator

typedef Energies::const_iterator core::scoring::MinimizationGraph::EnergiesIterator

◆ parent

Constructor & Destructor Documentation

◆ ~MinimizationGraph()

core::scoring::MinimizationGraph::~MinimizationGraph ( )
override

◆ MinimizationGraph() [1/3]

core::scoring::MinimizationGraph::MinimizationGraph ( Size  num_nodes)

This does not call the base class parent( Size ) constructor since that produces calls to the polymorphic function create_new_node() and polymorphism does not work during constructor intialization.

◆ MinimizationGraph() [2/3]

core::scoring::MinimizationGraph::MinimizationGraph ( )

Referenced by count_static_memory().

◆ MinimizationGraph() [3/3]

core::scoring::MinimizationGraph::MinimizationGraph ( MinimizationGraph const &  src)

Notice that this does not call the parent( src ) copy constructor. This is because the copy constructor relies on polymorphic functions which are unavailable during the Graph constructor. Instead, this function waits until parent construction is complete, and relies on the assigmnent operator.

Member Function Documentation

◆ add_whole_pose_context_enmeth()

void core::scoring::MinimizationGraph::add_whole_pose_context_enmeth ( EnergyMethodCOP  enmeth,
core::pose::Pose const &  pose 
)

◆ count_dynamic_memory()

Size core::scoring::MinimizationGraph::count_dynamic_memory ( ) const
overrideprotected

◆ count_static_memory()

Size core::scoring::MinimizationGraph::count_static_memory ( ) const
overrideprotected

References MinimizationGraph().

◆ create_new_edge() [1/2]

Edge * core::scoring::MinimizationGraph::create_new_edge ( Size  index1,
Size  index2 
)
overrideprotected

Factory method for edge creation.

References minimization_edge_pool_.

◆ create_new_edge() [2/2]

Edge * core::scoring::MinimizationGraph::create_new_edge ( utility::graph::Edge const *  example_edge)
overrideprotected

Factory copy-constructor method for edge creation.

References minimization_edge_pool_.

◆ create_new_node()

Node * core::scoring::MinimizationGraph::create_new_node ( Size  index)
overrideprotected

Factory method for node creation.

◆ delete_edge()

void core::scoring::MinimizationGraph::delete_edge ( utility::graph::Edge edge)
override

◆ find_minimization_edge() [1/2]

MinimizationEdge * core::scoring::MinimizationGraph::find_minimization_edge ( Size  n1,
Size  n2 
)

◆ find_minimization_edge() [2/2]

MinimizationEdge const * core::scoring::MinimizationGraph::find_minimization_edge ( Size  n1,
Size  n2 
) const

◆ fixed_energies()

EnergyMap const & core::scoring::MinimizationGraph::fixed_energies ( ) const

References fixed_energies_.

◆ get_minimization_node() [1/2]

MinimizationNode* core::scoring::MinimizationGraph::get_minimization_node ( Size  index)
inline

◆ get_minimization_node() [2/2]

MinimizationNode const* core::scoring::MinimizationGraph::get_minimization_node ( Size  index) const
inline

◆ operator=()

MinimizationGraph & core::scoring::MinimizationGraph::operator= ( MinimizationGraph const &  rhs)

assignment operator – performs a deep copy

◆ set_fixed_energies()

void core::scoring::MinimizationGraph::set_fixed_energies ( EnergyMap const &  vals)

References fixed_energies_.

◆ whole_pose_context_enmeths_begin()

MinimizationGraph::EnergiesIterator core::scoring::MinimizationGraph::whole_pose_context_enmeths_begin ( ) const

◆ whole_pose_context_enmeths_end()

MinimizationGraph::EnergiesIterator core::scoring::MinimizationGraph::whole_pose_context_enmeths_end ( ) const

Member Data Documentation

◆ __pad0__

core::scoring::MinimizationGraph::__pad0__

◆ fixed_energies_

EnergyMap core::scoring::MinimizationGraph::fixed_energies_
private

◆ minimization_edge_pool_

boost::unordered_object_pool< MinimizationEdge >* core::scoring::MinimizationGraph::minimization_edge_pool_
private

◆ whole_pose_context_enmeths_

Energies core::scoring::MinimizationGraph::whole_pose_context_enmeths_
private

The documentation for this class was generated from the following files: