#include <MinimizationGraph.hh>

Inheritance diagram for core::scoring::MinimizationNode:

Collaboration diagram for core::scoring::MinimizationNode:

Public Types
typedef graph::Node	parent

typedef utility::vector1 < OneBodyEnergyCOP >	OneBodyEnergies

typedef OneBodyEnergies::const_iterator	OneBodyEnergiesIterator

typedef utility::vector1 < TwoBodyEnergyCOP >	TwoBodyEnergies

typedef TwoBodyEnergies::const_iterator	TwoBodyEnergiesIterator

typedef conformation::Residue	Residue

typedef pose::Pose	Pose

Public Types inherited from core::graph::Node
typedef EdgeListIterator	EdgeListIter

typedef EdgeListConstIterator	EdgeListConstIter

Public Member Functions
	MinimizationNode (graph::Graph *owner, Size index)

virtual	~MinimizationNode ()

virtual void	copy_from (parent const *source)
	copy mmember data from source node More...

virtual void	print () const
	send summaray data about this node to the screen More...

virtual Size	count_static_memory () const
	memory accounting scheme More...

virtual Size	count_dynamic_memory () const
	memory accounting scheme More...

ResSingleMinimizationData const &	res_min_data () const

ResSingleMinimizationData &	res_min_data ()

bool	add_onebody_enmeth (OneBodyEnergyCOP enmeth, Residue const &rsd, Pose const &pose, int domain_map_color)

bool	add_twobody_enmeth (TwoBodyEnergyCOP enmeth, Residue const &rsd, Pose const &pose, EnergyMap const &weights, int domain_map_color)

void	setup_for_minimizing (Residue const &rsd, Pose const &pose, ScoreFunction const &sfxn, kinematics::MinimizerMapBase const &min_map)

void	setup_for_scoring (Residue const &rsd, Pose const &pose, ScoreFunction const &sfxn)

void	setup_for_derivatives (Residue const &rsd, pose::Pose const &pose, ScoreFunction const &sfxn)

void	update_active_enmeths_for_residue (Residue const &rsd, pose::Pose const &pose, EnergyMap const &weights, int domain_map_color)

Real	weight () const

void	weight (Real setting)

OneBodyEnergiesIterator	active_1benmeths_begin () const

OneBodyEnergiesIterator	active_1benmeths_end () const

OneBodyEnergiesIterator	active_1benmeths_std_begin () const

OneBodyEnergiesIterator	active_1benmeths_std_end () const

OneBodyEnergiesIterator	active_1benmeths_ext_begin () const

OneBodyEnergiesIterator	active_1benmeths_ext_end () const

OneBodyEnergiesIterator	dof_deriv_1benmeths_begin () const

OneBodyEnergiesIterator	dof_deriv_1benmeths_end () const

OneBodyEnergiesIterator	sfs_req_1benmeths_begin () const

OneBodyEnergiesIterator	sfs_req_1benmeths_end () const

OneBodyEnergiesIterator	sfd_req_1benmeths_begin () const

OneBodyEnergiesIterator	sfd_req_1benmeths_end () const

TwoBodyEnergiesIterator	active_intrares2benmeths_begin () const

TwoBodyEnergiesIterator	active_intrares2benmeths_end () const

TwoBodyEnergiesIterator	active_intrares2benmeths_std_begin () const

TwoBodyEnergiesIterator	active_intrares2benmeths_std_end () const

TwoBodyEnergiesIterator	active_intrares2benmeths_ext_begin () const

TwoBodyEnergiesIterator	active_intrares2benmeths_ext_end () const

TwoBodyEnergiesIterator	dof_deriv_2benmeths_begin () const

TwoBodyEnergiesIterator	dof_deriv_2benmeths_end () const

TwoBodyEnergiesIterator	sfs_req_2benmeths_begin () const

TwoBodyEnergiesIterator	sfs_req_2benmeths_end () const

TwoBodyEnergiesIterator	sfd_req_2benmeths_begin () const

TwoBodyEnergiesIterator	sfd_req_2benmeths_end () const

Public Member Functions inherited from core::graph::Node
virtual	~Node ()
	virtual destructor More...

	Node (Graph *, platform::Size node_id)
	Main constructor, no default constructor nor copy constructor. More...

void	add_edge (Edge *edge_ptr, EdgeListIter &)
	adds edge pointer to edge list; returns an iterator to the new list element More...

void	drop_edge (EdgeListIter edge_iterator)
	removes an edge iterator from the node's edge list. Only called by Edge class. More...

void	drop_all_edges ()
	deletes all edges incident upon this node More...

void	set_num_neighbors_counting_self_static (platform::Size neighbor)

Edge const *	find_edge (platform::Size other_node_index) const
	a "slow" (linear) search for an edge. More...

Edge *	find_edge (platform::Size other_node_index)
	non-const edge finding method; changes no data, but returns a non-const pointer More...

EdgeListIter	edge_list_begin ()
	returns a non-const iterator to the beginning of its edge list More...

EdgeListConstIter	const_edge_list_begin () const
	returns a const iterator to the beginning of its edge list More...

EdgeListIter	edge_list_end ()
	returns a non-const iterator to the end of its edge list More...

EdgeListConstIter	const_edge_list_end () const
	returns a const iterator to the end of its edge list More...

EdgeListIter	lower_edge_list_begin ()
	returns a non-const iterator to the beginning of its lower-edge list More...

EdgeListConstIter	const_lower_edge_list_begin () const
	returns a const iterator to the beginning of its lower-edge list More...

EdgeListIter	lower_edge_list_end ()
	returns a non-const iterator to the end of its lower-edge list More...

EdgeListConstIter	const_lower_edge_list_end () const
	returns a const iterator to the end of its lower-edge list More...

EdgeListIter	upper_edge_list_begin ()
	returns a non-const iterator to the beginning of its upper-edge list More...

EdgeListConstIter	const_upper_edge_list_begin () const
	returns a const iterator to the beginning of its upper-edge list More...

EdgeListIter	upper_edge_list_end ()
	returns a non-const iterator to the end of its upper-edge list More...

EdgeListConstIter	const_upper_edge_list_end () const
	returns a const iterator to the end of its upper-edge list More...

platform::Size	get_node_index () const
	the index for this node More...

platform::Size	num_edges () const
	the number of edges incident on this node, which may include a loop edge More...

platform::Size	num_neighbors_counting_self () const
	the number of neighbors counting "self" as a neighbor. More...

platform::Size	num_neighbors_counting_self_static () const
	the number of neighbors counting "self" as neighbor. Defaults to num_neighbors_counting_self() but can be set to other values as well. Useful in calculation of symmetrical structures. More...

platform::Size	get_num_edges_to_smaller_indexed_nodes () const
	the number of lower neighbors More...

platform::Size	get_num_edges_to_larger_indexed_nodes () const
	the number of upper neighbors – which "self" neighborness is counted if a loop edge is present More...

bool	loop_incident () const
	NOTE TO SELF: remove loop support. More...

Public Attributes
	__pad0__:OneBodyEnergyCOP OneBodyEnergyCOP

	__pad1__:TwoBodyEnergyCOP TwoBodyEnergyCOP

Private Member Functions
void	add_active_1benmeth_std (OneBodyEnergyCOP enmeth)

void	add_active_1benmeth_ext (OneBodyEnergyCOP enmeth)

void	add_dof_deriv_1benmeth (OneBodyEnergyCOP enmeth)

void	add_sfs_1benmeth (OneBodyEnergyCOP enmeth)

void	add_sfd_1benmeth (OneBodyEnergyCOP enmeth)

void	add_active_2benmeth_std (TwoBodyEnergyCOP enmeth)

void	add_active_2benmeth_ext (TwoBodyEnergyCOP enmeth)

void	add_dof_deriv_2benmeth (TwoBodyEnergyCOP enmeth)

void	add_sfs_2benmeth (TwoBodyEnergyCOP enmeth)

void	add_sfd_2benmeth (TwoBodyEnergyCOP enmeth)

bool	classify_onebody_enmeth (OneBodyEnergyCOP enmeth, Residue const &rsd, Pose const &pose, int domain_map_color)

bool	classify_twobody_enmeth (TwoBodyEnergyCOP enmeth, Residue const &rsd, Pose const &pose, EnergyMap const &weights, int domain_map_color)

Additional Inherited Members
Protected Member Functions inherited from core::graph::Node
Graph *	get_owner () const
	derived class access to the owner More...

Detailed Description

Class MinimizationNode holds the ResSingleMinimizationData information for a single residue in a Pose which is being minimized. The data held in this node will be used in both scoring the residue one-body energies and evaluating atom derivatives during minimization.

Definition at line 60 of file MinimizationGraph.hh.

Member Typedef Documentation

typedef utility::vector1< OneBodyEnergyCOP > core::scoring::MinimizationNode::OneBodyEnergies

Definition at line 67 of file MinimizationGraph.hh.

typedef OneBodyEnergies::const_iterator core::scoring::MinimizationNode::OneBodyEnergiesIterator

Definition at line 68 of file MinimizationGraph.hh.

typedef graph::Node core::scoring::MinimizationNode::parent

Definition at line 63 of file MinimizationGraph.hh.

typedef pose::Pose core::scoring::MinimizationNode::Pose

Definition at line 73 of file MinimizationGraph.hh.

typedef conformation::Residue core::scoring::MinimizationNode::Residue

Definition at line 72 of file MinimizationGraph.hh.

typedef utility::vector1< TwoBodyEnergyCOP > core::scoring::MinimizationNode::TwoBodyEnergies

Definition at line 70 of file MinimizationGraph.hh.

typedef TwoBodyEnergies::const_iterator core::scoring::MinimizationNode::TwoBodyEnergiesIterator

Definition at line 71 of file MinimizationGraph.hh.

Constructor & Destructor Documentation

core::scoring::MinimizationNode::MinimizationNode	(	graph::Graph *	owner,
		Size	index
	)

Definition at line 43 of file MinimizationGraph.cc.

Referenced by count_static_memory().

core::scoring::MinimizationNode::~MinimizationNode ( )

virtual

Definition at line 47 of file MinimizationGraph.cc.

Member Function Documentation

MinimizationNode::OneBodyEnergiesIterator core::scoring::MinimizationNode::active_1benmeths_begin ( ) const

Definition at line 289 of file MinimizationGraph.cc.

References active_1benmeths_.

Referenced by core::scoring::eval_atom_derivatives_for_minnode(), and setup_for_minimizing().

MinimizationNode::OneBodyEnergiesIterator core::scoring::MinimizationNode::active_1benmeths_end ( ) const

Definition at line 294 of file MinimizationGraph.cc.

References active_1benmeths_.

Referenced by core::scoring::eval_atom_derivatives_for_minnode(), and setup_for_minimizing().

MinimizationNode::OneBodyEnergiesIterator core::scoring::MinimizationNode::active_1benmeths_ext_begin ( ) const

Definition at line 309 of file MinimizationGraph.cc.

References active_1benmeths_ext_.

Referenced by core::scoring::eval_res_onebody_energies_for_minnode(), and core::scoring::eval_weighted_res_onebody_energies_for_minnode().

MinimizationNode::OneBodyEnergiesIterator core::scoring::MinimizationNode::active_1benmeths_ext_end ( ) const

Definition at line 314 of file MinimizationGraph.cc.

References active_1benmeths_ext_.

Referenced by core::scoring::eval_res_onebody_energies_for_minnode(), and core::scoring::eval_weighted_res_onebody_energies_for_minnode().

MinimizationNode::OneBodyEnergiesIterator core::scoring::MinimizationNode::active_1benmeths_std_begin ( ) const

Definition at line 299 of file MinimizationGraph.cc.

References active_1benmeths_std_.

Referenced by core::scoring::eval_res_onebody_energies_for_minnode(), and core::scoring::eval_weighted_res_onebody_energies_for_minnode().

MinimizationNode::OneBodyEnergiesIterator core::scoring::MinimizationNode::active_1benmeths_std_end ( ) const

Definition at line 304 of file MinimizationGraph.cc.

References active_1benmeths_std_.

Referenced by core::scoring::eval_res_onebody_energies_for_minnode(), and core::scoring::eval_weighted_res_onebody_energies_for_minnode().

MinimizationNode::TwoBodyEnergiesIterator core::scoring::MinimizationNode::active_intrares2benmeths_begin ( ) const

Definition at line 352 of file MinimizationGraph.cc.

References active_intrares2benmeths_.

Referenced by core::scoring::eval_atom_derivatives_for_minnode().

MinimizationNode::TwoBodyEnergiesIterator core::scoring::MinimizationNode::active_intrares2benmeths_end ( ) const

Definition at line 357 of file MinimizationGraph.cc.

References active_intrares2benmeths_.

Referenced by core::scoring::eval_atom_derivatives_for_minnode().

MinimizationNode::TwoBodyEnergiesIterator core::scoring::MinimizationNode::active_intrares2benmeths_ext_begin ( ) const

Definition at line 373 of file MinimizationGraph.cc.

References active_intrares2benmeths_ext_.

Referenced by core::scoring::eval_res_onebody_energies_for_minnode(), and core::scoring::eval_weighted_res_onebody_energies_for_minnode().

MinimizationNode::TwoBodyEnergiesIterator core::scoring::MinimizationNode::active_intrares2benmeths_ext_end ( ) const

Definition at line 378 of file MinimizationGraph.cc.

References active_intrares2benmeths_ext_.

Referenced by core::scoring::eval_res_onebody_energies_for_minnode(), and core::scoring::eval_weighted_res_onebody_energies_for_minnode().

MinimizationNode::TwoBodyEnergiesIterator core::scoring::MinimizationNode::active_intrares2benmeths_std_begin ( ) const

Definition at line 362 of file MinimizationGraph.cc.

References active_intrares2benmeths_std_.

Referenced by core::scoring::eval_res_onebody_energies_for_minnode(), and core::scoring::eval_weighted_res_onebody_energies_for_minnode().

MinimizationNode::TwoBodyEnergiesIterator core::scoring::MinimizationNode::active_intrares2benmeths_std_end ( ) const

Definition at line 367 of file MinimizationGraph.cc.

References active_intrares2benmeths_std_.

Referenced by core::scoring::eval_res_onebody_energies_for_minnode(), and core::scoring::eval_weighted_res_onebody_energies_for_minnode().

void core::scoring::MinimizationNode::add_active_1benmeth_ext ( OneBodyEnergyCOP enmeth)

private

Definition at line 208 of file MinimizationGraph.cc.

References active_1benmeths_, and active_1benmeths_ext_.

Referenced by classify_onebody_enmeth().

void core::scoring::MinimizationNode::add_active_1benmeth_std ( OneBodyEnergyCOP enmeth)

private

Definition at line 207 of file MinimizationGraph.cc.

References active_1benmeths_, and active_1benmeths_std_.

Referenced by classify_onebody_enmeth().

void core::scoring::MinimizationNode::add_active_2benmeth_ext ( TwoBodyEnergyCOP enmeth)

private

Definition at line 214 of file MinimizationGraph.cc.

References active_intrares2benmeths_, and active_intrares2benmeths_ext_.

Referenced by classify_twobody_enmeth().

void core::scoring::MinimizationNode::add_active_2benmeth_std ( TwoBodyEnergyCOP enmeth)

private

Definition at line 213 of file MinimizationGraph.cc.

References active_intrares2benmeths_, and active_intrares2benmeths_std_.

Referenced by classify_twobody_enmeth().

void core::scoring::MinimizationNode::add_dof_deriv_1benmeth ( OneBodyEnergyCOP enmeth)

private

Definition at line 209 of file MinimizationGraph.cc.

References dof_deriv_1benmeths_.

Referenced by classify_onebody_enmeth().

void core::scoring::MinimizationNode::add_dof_deriv_2benmeth ( TwoBodyEnergyCOP enmeth)

private

Definition at line 215 of file MinimizationGraph.cc.

References dof_deriv_2benmeths_.

Referenced by classify_twobody_enmeth().

bool core::scoring::MinimizationNode::add_onebody_enmeth	(	OneBodyEnergyCOP	enmeth,
		Residue const &	rsd,
		Pose const &	pose,
		int	domain_map_color
	)

Definition at line 97 of file MinimizationGraph.cc.

References classify_onebody_enmeth(), and onebody_enmeths_.

Referenced by core::scoring::ScoreFunction::setup_for_minimizing_for_node().

void core::scoring::MinimizationNode::add_sfd_1benmeth ( OneBodyEnergyCOP enmeth)

private

Definition at line 211 of file MinimizationGraph.cc.

References sfd_req_1benmeths_.

Referenced by classify_onebody_enmeth().

void core::scoring::MinimizationNode::add_sfd_2benmeth ( TwoBodyEnergyCOP enmeth)

private

Definition at line 217 of file MinimizationGraph.cc.

References sfd_req_2benmeths_.

Referenced by classify_twobody_enmeth().

void core::scoring::MinimizationNode::add_sfs_1benmeth ( OneBodyEnergyCOP enmeth)

private

Definition at line 210 of file MinimizationGraph.cc.

References sfs_req_1benmeths_.

Referenced by classify_onebody_enmeth().

void core::scoring::MinimizationNode::add_sfs_2benmeth ( TwoBodyEnergyCOP enmeth)

private

Definition at line 216 of file MinimizationGraph.cc.

References sfs_req_2benmeths_.

Referenced by classify_twobody_enmeth().

bool core::scoring::MinimizationNode::add_twobody_enmeth	(	TwoBodyEnergyCOP	enmeth,
		Residue const &	rsd,
		Pose const &	pose,
		EnergyMap const &	weights,
		int	domain_map_color
	)

Note that the minimization graph is used both to evaluate the scores for both the "modern" EnergyMethods and the "old" energy methods (those which still define eval_atom_derivative instead of the pairwise-decomposable derivative evaluation methods) so when these older energy methods are added to the minimization graph, they should not simply be rejected.

Definition at line 108 of file MinimizationGraph.cc.

References classify_twobody_enmeth(), and twobody_enmeths_.

Referenced by core::scoring::ScoreFunction::setup_for_minimizing_for_node().

bool core::scoring::MinimizationNode::classify_onebody_enmeth	(	OneBodyEnergyCOP	enmeth,
		Residue const &	rsd,
		Pose const &	pose,
		int	domain_map_color
	)

private

Definition at line 220 of file MinimizationGraph.cc.

References add_active_1benmeth_ext(), add_active_1benmeth_std(), add_dof_deriv_1benmeth(), add_sfd_1benmeth(), and add_sfs_1benmeth().

Referenced by add_onebody_enmeth(), and update_active_enmeths_for_residue().

bool core::scoring::MinimizationNode::classify_twobody_enmeth	(	TwoBodyEnergyCOP	enmeth,
		Residue const &	rsd,
		Pose const &	pose,
		EnergyMap const &	weights,
		int	domain_map_color
	)

private

Definition at line 247 of file MinimizationGraph.cc.

References add_active_2benmeth_ext(), add_active_2benmeth_std(), add_dof_deriv_2benmeth(), add_sfd_2benmeth(), and add_sfs_2benmeth().

Referenced by add_twobody_enmeth(), and update_active_enmeths_for_residue().

void core::scoring::MinimizationNode::copy_from ( parent const * source)

virtual

copy mmember data from source node

invoked by copy ctor and operator= methods from Graph base class

Reimplemented from core::graph::Node.

Definition at line 59 of file MinimizationGraph.cc.

References active_1benmeths_, active_1benmeths_ext_, active_1benmeths_std_, active_intrares2benmeths_, active_intrares2benmeths_ext_, active_intrares2benmeths_std_, dof_deriv_1benmeths_, dof_deriv_2benmeths_, onebody_enmeths_, res_min_data_, sfd_req_1benmeths_, sfd_req_2benmeths_, sfs_req_1benmeths_, sfs_req_2benmeths_, twobody_enmeths_, and weight_.

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

virtual

memory accounting scheme

recursively descend through heirarchy accounting for heap memory usage. Each derived class in the heirarchy should recursively add the amount of dynamic memory its parent allocates by calling parent::count_dynamic_memory

Reimplemented from core::graph::Node.

Definition at line 89 of file MinimizationGraph.cc.

References core::graph::Node::count_dynamic_memory().

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

virtual

memory accounting scheme

called on most-derived class. The most-derived class should NOT recursively call this method on its parent class. The sizeof function will handle the whole Node (or DerivedNode).

Reimplemented from core::graph::Node.

Definition at line 84 of file MinimizationGraph.cc.

References MinimizationNode().

MinimizationNode::OneBodyEnergiesIterator core::scoring::MinimizationNode::dof_deriv_1benmeths_begin ( ) const

Definition at line 319 of file MinimizationGraph.cc.

References dof_deriv_1benmeths_.

Referenced by core::scoring::eval_dof_deriv_for_minnode(), and core::scoring::eval_weighted_dof_deriv_for_minnode().

MinimizationNode::OneBodyEnergiesIterator core::scoring::MinimizationNode::dof_deriv_1benmeths_end ( ) const

Definition at line 324 of file MinimizationGraph.cc.

References dof_deriv_1benmeths_.

Referenced by core::scoring::eval_dof_deriv_for_minnode(), and core::scoring::eval_weighted_dof_deriv_for_minnode().

MinimizationNode::TwoBodyEnergiesIterator core::scoring::MinimizationNode::dof_deriv_2benmeths_begin ( ) const

Definition at line 383 of file MinimizationGraph.cc.

References dof_deriv_2benmeths_.

Referenced by core::scoring::eval_dof_deriv_for_minnode(), and core::scoring::eval_weighted_dof_deriv_for_minnode().

MinimizationNode::TwoBodyEnergiesIterator core::scoring::MinimizationNode::dof_deriv_2benmeths_end ( ) const

Definition at line 388 of file MinimizationGraph.cc.

References dof_deriv_2benmeths_.

Referenced by core::scoring::eval_dof_deriv_for_minnode(), and core::scoring::eval_weighted_dof_deriv_for_minnode().

void core::scoring::MinimizationNode::print ( ) const

virtual

send summaray data about this node to the screen

virtual function to print node to standard out

Reimplemented from core::graph::Node.

Definition at line 50 of file MinimizationGraph.cc.

References core::graph::Node::print().

ResSingleMinimizationData const& core::scoring::MinimizationNode::res_min_data ( ) const

inline

Definition at line 84 of file MinimizationGraph.hh.

References res_min_data_.

Referenced by core::scoring::eval_atom_derivatives_for_minnode(), core::scoring::eval_dof_deriv_for_minnode(), core::scoring::eval_res_onebody_energies_for_minnode(), core::scoring::eval_weighted_dof_deriv_for_minnode(), and core::scoring::eval_weighted_res_onebody_energies_for_minnode().

ResSingleMinimizationData& core::scoring::MinimizationNode::res_min_data ( )

inline

Definition at line 85 of file MinimizationGraph.hh.

References res_min_data_.

void core::scoring::MinimizationNode::setup_for_derivatives	(	Residue const &	rsd,
		pose::Pose const &	pose,
		ScoreFunction const &	sfxn
	)

Definition at line 158 of file MinimizationGraph.cc.

References res_min_data_, sfd_req_1benmeths_begin(), sfd_req_1benmeths_end(), sfd_req_2benmeths_begin(), and sfd_req_2benmeths_end().

Referenced by core::pack::scmin::CartSCMinMultifunc::dfunc(), core::pack::scmin::SCMinMultifunc::dfunc(), and core::scoring::ScoreFunction::setup_for_derivatives().

void core::scoring::MinimizationNode::setup_for_minimizing	(	Residue const &	rsd,
		pose::Pose const &	pose,
		ScoreFunction const &	sfxn,
		kinematics::MinimizerMapBase const &	min_map
	)

Definition at line 123 of file MinimizationGraph.cc.

References active_1benmeths_begin(), active_1benmeths_end(), res_min_data_, and twobody_enmeths_.

Referenced by core::scoring::ScoreFunction::reinitialize_minnode_for_residue(), and core::scoring::ScoreFunction::setup_for_minimizing_for_node().

void core::scoring::MinimizationNode::setup_for_scoring	(	Residue const &	rsd,
		pose::Pose const &	pose,
		ScoreFunction const &	sfxn
	)

Definition at line 140 of file MinimizationGraph.cc.

References res_min_data_, sfs_req_1benmeths_begin(), sfs_req_1benmeths_end(), sfs_req_2benmeths_begin(), and sfs_req_2benmeths_end().

Referenced by core::pack::scmin::CartSCMinMultifunc::operator()(), and core::pack::scmin::SCMinMultifunc::operator()().

MinimizationNode::OneBodyEnergiesIterator core::scoring::MinimizationNode::sfd_req_1benmeths_begin ( ) const

Definition at line 341 of file MinimizationGraph.cc.

References sfd_req_1benmeths_.

Referenced by setup_for_derivatives().

MinimizationNode::OneBodyEnergiesIterator core::scoring::MinimizationNode::sfd_req_1benmeths_end ( ) const

Definition at line 346 of file MinimizationGraph.cc.

References sfd_req_1benmeths_.

Referenced by setup_for_derivatives().

MinimizationNode::TwoBodyEnergiesIterator core::scoring::MinimizationNode::sfd_req_2benmeths_begin ( ) const

Definition at line 403 of file MinimizationGraph.cc.

References sfd_req_2benmeths_.

Referenced by setup_for_derivatives().

MinimizationNode::TwoBodyEnergiesIterator core::scoring::MinimizationNode::sfd_req_2benmeths_end ( ) const

Definition at line 408 of file MinimizationGraph.cc.

References sfd_req_2benmeths_.

Referenced by setup_for_derivatives().

MinimizationNode::OneBodyEnergiesIterator core::scoring::MinimizationNode::sfs_req_1benmeths_begin ( ) const

Definition at line 329 of file MinimizationGraph.cc.

References sfs_req_1benmeths_.

Referenced by setup_for_scoring().

MinimizationNode::OneBodyEnergiesIterator core::scoring::MinimizationNode::sfs_req_1benmeths_end ( ) const

Definition at line 334 of file MinimizationGraph.cc.

References sfs_req_1benmeths_.

Referenced by setup_for_scoring().

MinimizationNode::TwoBodyEnergiesIterator core::scoring::MinimizationNode::sfs_req_2benmeths_begin ( ) const

Definition at line 393 of file MinimizationGraph.cc.

References sfs_req_2benmeths_.

Referenced by setup_for_scoring().

MinimizationNode::TwoBodyEnergiesIterator core::scoring::MinimizationNode::sfs_req_2benmeths_end ( ) const

Definition at line 398 of file MinimizationGraph.cc.

References sfs_req_2benmeths_.

Referenced by setup_for_scoring().

void core::scoring::MinimizationNode::update_active_enmeths_for_residue	(	Residue const &	rsd,
		pose::Pose const &	pose,
		EnergyMap const &	weights,
		int	domain_map_color
	)

Definition at line 176 of file MinimizationGraph.cc.

References active_1benmeths_, active_1benmeths_ext_, active_1benmeths_std_, active_intrares2benmeths_, active_intrares2benmeths_ext_, active_intrares2benmeths_std_, classify_onebody_enmeth(), classify_twobody_enmeth(), dof_deriv_1benmeths_, dof_deriv_2benmeths_, onebody_enmeths_, sfd_req_1benmeths_, sfd_req_2benmeths_, sfs_req_1benmeths_, sfs_req_2benmeths_, and twobody_enmeths_.

Referenced by core::scoring::ScoreFunction::reinitialize_minnode_for_residue().

Real core::scoring::MinimizationNode::weight ( ) const

inline

Definition at line 111 of file MinimizationGraph.hh.

References weight_.

Referenced by core::scoring::eval_weighted_dof_deriv_for_minnode(), and core::scoring::eval_weighted_res_onebody_energies_for_minnode().

void core::scoring::MinimizationNode::weight ( Real setting)

inline

Definition at line 112 of file MinimizationGraph.hh.

References weight_.

Member Data Documentation

core::scoring::MinimizationNode::__pad0__

Definition at line 64 of file MinimizationGraph.hh.

core::scoring::MinimizationNode::__pad1__

Definition at line 65 of file MinimizationGraph.hh.

OneBodyEnergies core::scoring::MinimizationNode::active_1benmeths_

private

Definition at line 171 of file MinimizationGraph.hh.

Referenced by active_1benmeths_begin(), active_1benmeths_end(), add_active_1benmeth_ext(), add_active_1benmeth_std(), copy_from(), and update_active_enmeths_for_residue().

OneBodyEnergies core::scoring::MinimizationNode::active_1benmeths_ext_

private

Definition at line 177 of file MinimizationGraph.hh.

Referenced by active_1benmeths_ext_begin(), active_1benmeths_ext_end(), add_active_1benmeth_ext(), copy_from(), and update_active_enmeths_for_residue().

OneBodyEnergies core::scoring::MinimizationNode::active_1benmeths_std_

private

Definition at line 174 of file MinimizationGraph.hh.

Referenced by active_1benmeths_std_begin(), active_1benmeths_std_end(), add_active_1benmeth_std(), copy_from(), and update_active_enmeths_for_residue().

TwoBodyEnergies core::scoring::MinimizationNode::active_intrares2benmeths_

private

Definition at line 191 of file MinimizationGraph.hh.

Referenced by active_intrares2benmeths_begin(), active_intrares2benmeths_end(), add_active_2benmeth_ext(), add_active_2benmeth_std(), copy_from(), and update_active_enmeths_for_residue().

TwoBodyEnergies core::scoring::MinimizationNode::active_intrares2benmeths_ext_

private

Definition at line 197 of file MinimizationGraph.hh.

Referenced by active_intrares2benmeths_ext_begin(), active_intrares2benmeths_ext_end(), add_active_2benmeth_ext(), copy_from(), and update_active_enmeths_for_residue().

TwoBodyEnergies core::scoring::MinimizationNode::active_intrares2benmeths_std_

private

Definition at line 194 of file MinimizationGraph.hh.

Referenced by active_intrares2benmeths_std_begin(), active_intrares2benmeths_std_end(), add_active_2benmeth_std(), copy_from(), and update_active_enmeths_for_residue().

OneBodyEnergies core::scoring::MinimizationNode::dof_deriv_1benmeths_

private

Definition at line 179 of file MinimizationGraph.hh.

Referenced by add_dof_deriv_1benmeth(), copy_from(), dof_deriv_1benmeths_begin(), dof_deriv_1benmeths_end(), and update_active_enmeths_for_residue().

TwoBodyEnergies core::scoring::MinimizationNode::dof_deriv_2benmeths_

private

Definition at line 199 of file MinimizationGraph.hh.

Referenced by add_dof_deriv_2benmeth(), copy_from(), dof_deriv_2benmeths_begin(), dof_deriv_2benmeths_end(), and update_active_enmeths_for_residue().

OneBodyEnergies core::scoring::MinimizationNode::onebody_enmeths_

private

Definition at line 169 of file MinimizationGraph.hh.

Referenced by add_onebody_enmeth(), copy_from(), and update_active_enmeths_for_residue().

ResSingleMinimizationData core::scoring::MinimizationNode::res_min_data_

private

Definition at line 165 of file MinimizationGraph.hh.

Referenced by copy_from(), res_min_data(), setup_for_derivatives(), setup_for_minimizing(), and setup_for_scoring().

OneBodyEnergies core::scoring::MinimizationNode::sfd_req_1benmeths_

private

Definition at line 183 of file MinimizationGraph.hh.

Referenced by add_sfd_1benmeth(), copy_from(), sfd_req_1benmeths_begin(), sfd_req_1benmeths_end(), and update_active_enmeths_for_residue().

TwoBodyEnergies core::scoring::MinimizationNode::sfd_req_2benmeths_

private

Definition at line 203 of file MinimizationGraph.hh.

Referenced by add_sfd_2benmeth(), copy_from(), sfd_req_2benmeths_begin(), sfd_req_2benmeths_end(), and update_active_enmeths_for_residue().

OneBodyEnergies core::scoring::MinimizationNode::sfs_req_1benmeths_

private

Definition at line 181 of file MinimizationGraph.hh.

Referenced by add_sfs_1benmeth(), copy_from(), sfs_req_1benmeths_begin(), sfs_req_1benmeths_end(), and update_active_enmeths_for_residue().

TwoBodyEnergies core::scoring::MinimizationNode::sfs_req_2benmeths_

private

Definition at line 201 of file MinimizationGraph.hh.

Referenced by add_sfs_2benmeth(), copy_from(), sfs_req_2benmeths_begin(), sfs_req_2benmeths_end(), and update_active_enmeths_for_residue().

TwoBodyEnergies core::scoring::MinimizationNode::twobody_enmeths_

private

Definition at line 188 of file MinimizationGraph.hh.

Referenced by add_twobody_enmeth(), copy_from(), setup_for_minimizing(), and update_active_enmeths_for_residue().

Real core::scoring::MinimizationNode::weight_

private

Definition at line 205 of file MinimizationGraph.hh.

Referenced by copy_from(), and weight().

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

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

Private Attributes
ResSingleMinimizationData	res_min_data_

OneBodyEnergies	onebody_enmeths_

OneBodyEnergies	active_1benmeths_

OneBodyEnergies	active_1benmeths_std_

OneBodyEnergies	active_1benmeths_ext_

OneBodyEnergies	dof_deriv_1benmeths_

OneBodyEnergies	sfs_req_1benmeths_

OneBodyEnergies	sfd_req_1benmeths_

TwoBodyEnergies	twobody_enmeths_

TwoBodyEnergies	active_intrares2benmeths_

TwoBodyEnergies	active_intrares2benmeths_std_

TwoBodyEnergies	active_intrares2benmeths_ext_

TwoBodyEnergies	dof_deriv_2benmeths_

TwoBodyEnergies	sfs_req_2benmeths_

TwoBodyEnergies	sfd_req_2benmeths_

Real	weight_

Public Types

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Private Member Functions

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