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:

[legend]

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)

MinimizationGraph &	operator= (MinimizationGraph const &rhs)
	assignment operator – performs a deep copy More...

MinimizationNode const *	get_minimization_node (Size index) const

MinimizationNode *	get_minimization_node (Size index)

MinimizationEdge *	find_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::Node *	create_new_node (Size index) override
	Factory method for node creation. More...

utility::graph::Edge *	create_new_edge (Size index1, Size index2) override
	Factory method for edge creation. More...

utility::graph::Edge *	create_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

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

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

typedef utility::graph::Graph core::scoring::MinimizationGraph::parent

Constructor & Destructor Documentation

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

override

References minimization_edge_pool_.

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.

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

Referenced by count_static_memory().

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

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

References core::scoring::MinimizationNode::add_sfs_drs_enmeth(), get_minimization_node(), and whole_pose_context_enmeths_.

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

overrideprotected

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

overrideprotected

References MinimizationGraph().

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

overrideprotected

Factory method for edge creation.

References minimization_edge_pool_.

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_.

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

overrideprotected

Factory method for node creation.

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

override

References minimization_edge_pool_.

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

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

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

References fixed_energies_.

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

inline

Referenced by add_whole_pose_context_enmeth(), core::pack::compare_mingraph_and_energy_graph(), protocols::ligand_docking::ga_ligand_dock::GridScorer::derivatives(), core::pack::scmin::SCMinMultifunc::dfunc(), core::pack::scmin::CartSCMinMultifunc::dfunc(), protocols::ligand_docking::ga_ligand_dock::GridScorer::dof_derivative(), core::pack::scmin::SCMinMultifunc::operator()(), core::pack::scmin::CartSCMinMultifunc::operator()(), and core::pack::reinitialize_mingraph_neighborhood_for_residue().

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

inline

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

assignment operator – performs a deep copy

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

References fixed_energies_.

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

References whole_pose_context_enmeths_.

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

References whole_pose_context_enmeths_.

Member Data Documentation

core::scoring::MinimizationGraph::__pad0__

EnergyMap core::scoring::MinimizationGraph::fixed_energies_

private

Referenced by fixed_energies(), and set_fixed_energies().

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

private

Referenced by create_new_edge(), delete_edge(), and ~MinimizationGraph().

Energies core::scoring::MinimizationGraph::whole_pose_context_enmeths_

private

Referenced by add_whole_pose_context_enmeth(), whole_pose_context_enmeths_begin(), and whole_pose_context_enmeths_end().

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

src/core/scoring/MinimizationGraph.hh
src/core/scoring/MinimizationGraph.cc

Public Types

Public Member Functions

Public Attributes

Protected Member Functions

Private Attributes

Detailed Description

Member Typedef Documentation

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation