#include <MinimizationGraph.hh>

Inheritance diagram for core::scoring::MinimizationNode:

Public Types
typedef utility::graph::Node	parent

typedef utility::vector1< OneBodyEnergyCOP >	OneBodyEnergies

typedef OneBodyEnergies::const_iterator	OneBodyEnergiesIterator

typedef utility::vector1< TwoBodyEnergyCOP >	TwoBodyEnergies

typedef TwoBodyEnergies::const_iterator	TwoBodyEnergiesIterator

typedef utility::vector1< EnergyMethodCOP >	EnergyMethods

typedef EnergyMethods::const_iterator	EnergyMethodsIterator

typedef conformation::Residue	Residue

typedef pose::Pose	Pose

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

	~MinimizationNode () override

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

void	print () const override

Size	count_static_memory () const override

Size	count_dynamic_memory () const override

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	activate_dof_deriv_one_body_method (OneBodyEnergyCOP enmeth, pose::Pose const &pose)
	Energy methods that define DOF derivatives sometimes have to be activated for residues that are not having internal-DOF changes because the DOFs they rely on extend into residues whose coordinates are changing. The code constructing the MinimizationGraph has to have already decided that the input energy method should be active. More...

void	activate_dof_deriv_two_body_method (TwoBodyEnergyCOP enmeth, pose::Pose const &pose)
	Energy methods that define DOF derivatives sometimes have to be activated for residues that are not having internal-DOF changes because the DOFs they rely on extend into residues whose coordinates are changing. The code constructing the MinimizationGraph has to have already decided that the input energy method should be active. More...

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

void	setup_for_scoring (Residue const &rsd, basic::datacache::BasicDataCache &residue_data_cache, Pose const &pose, ScoreFunction const &sfxn)

void	setup_for_derivatives (Residue const &rsd, basic::datacache::BasicDataCache &residue_data_cache, 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)

Real	dweight () const

void	dweight (Real setting)

void	add_sfs_drs_enmeth (EnergyMethodCOP enmeth)
	This method is not meant for general use; it's only to be called by the MinimizationNode and the MinimizationGraph. More...

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_dm_req_1benmeths_begin () const

OneBodyEnergiesIterator	sfs_dm_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_dm_req_2benmeths_begin () const

TwoBodyEnergiesIterator	sfs_dm_req_2benmeths_end () const

TwoBodyEnergiesIterator	sfd_req_2benmeths_begin () const

TwoBodyEnergiesIterator	sfd_req_2benmeths_end () const

EnergyMethodsIterator	sfs_drs_req_enmeths_begin () const

EnergyMethodsIterator	sfs_drs_req_enmeths_end () const

Public Attributes
	__pad0__:EnergyMethodCOP EnergyMethodCOP

	__pad1__:OneBodyEnergyCOP OneBodyEnergyCOP

	__pad2__:TwoBodyEnergyCOP TwoBodyEnergyCOP

Protected Member Functions
MinimizationGraph const *	get_mingraph_owner () const

MinimizationGraph *	get_mingraph_owner ()

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_dm_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_dm_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)

void	_activate_1benmeth (OneBodyEnergyCOP enmeth)
	invoked when classify_onebody_enmeth decides an energy method should be activated; shuttles enmeth into either active_1benmeths_std_ or active_1benmeths_ext_ More...

void	_check_sfs_and_sfd_for_1benmeth (OneBodyEnergyCOP enmeth, Pose const &pose)
	invoked when classify_onebody_enmeth decides an energy method should be activated; shuttles enmeth into sfs_dm_req_1benmeths_, sfs_dm_req_1benmeths_, and/or sfd_req_1benmeths_ as appropriate. More...

void	_activate_2benmeth (TwoBodyEnergyCOP enmeth)
	invoked when classify_twobody_enmeth decides an energy method should be activated; shuttles enmeth into either active_2benmeths_std_ or active_2benmeths_ext_ More...

void	_check_sfs_and_sfd_for_2benmeth (TwoBodyEnergyCOP enmeth, Pose const &pose)
	invoked when classify_twobody_enmeth decides an energy method should be activated; shuttles enmeth into sfs_dm_req_2benmeths_, sfd_req_2benmeths_, and sfs_drs_req_enmeths_ as appropriate. 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.

Member Typedef Documentation

◆ EnergyMethods

typedef utility::vector1< EnergyMethodCOP > core::scoring::MinimizationNode::EnergyMethods

◆ EnergyMethodsIterator

typedef EnergyMethods::const_iterator core::scoring::MinimizationNode::EnergyMethodsIterator

◆ OneBodyEnergies

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

◆ OneBodyEnergiesIterator

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

◆ parent

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

◆ Pose

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

◆ Residue

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

◆ TwoBodyEnergies

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

◆ TwoBodyEnergiesIterator

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

Constructor & Destructor Documentation

◆ MinimizationNode()

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

Referenced by count_static_memory().

◆ ~MinimizationNode()

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

overridedefault

Member Function Documentation

◆ _activate_1benmeth()

void core::scoring::MinimizationNode::_activate_1benmeth ( OneBodyEnergyCOP enmeth )

private

invoked when classify_onebody_enmeth decides an energy method should be activated; shuttles enmeth into either active_1benmeths_std_ or active_1benmeths_ext_

References add_active_1benmeth_ext(), and add_active_1benmeth_std().

Referenced by activate_dof_deriv_one_body_method(), and classify_onebody_enmeth().

◆ _activate_2benmeth()

void core::scoring::MinimizationNode::_activate_2benmeth ( TwoBodyEnergyCOP enmeth )

private

invoked when classify_twobody_enmeth decides an energy method should be activated; shuttles enmeth into either active_2benmeths_std_ or active_2benmeths_ext_

References add_active_2benmeth_ext(), and add_active_2benmeth_std().

Referenced by activate_dof_deriv_two_body_method(), and classify_twobody_enmeth().

◆ _check_sfs_and_sfd_for_1benmeth()

void core::scoring::MinimizationNode::_check_sfs_and_sfd_for_1benmeth	(	OneBodyEnergyCOP	enmeth,
		pose::Pose const &	pose
	)

private

invoked when classify_onebody_enmeth decides an energy method should be activated; shuttles enmeth into sfs_dm_req_1benmeths_, sfs_dm_req_1benmeths_, and/or sfd_req_1benmeths_ as appropriate.

References add_sfd_1benmeth(), add_sfs_dm_1benmeth(), and add_sfs_drs_enmeth().

Referenced by activate_dof_deriv_one_body_method(), and classify_onebody_enmeth().

◆ _check_sfs_and_sfd_for_2benmeth()

void core::scoring::MinimizationNode::_check_sfs_and_sfd_for_2benmeth	(	TwoBodyEnergyCOP	enmeth,
		pose::Pose const &	pose
	)

private

invoked when classify_twobody_enmeth decides an energy method should be activated; shuttles enmeth into sfs_dm_req_2benmeths_, sfd_req_2benmeths_, and sfs_drs_req_enmeths_ as appropriate.

References add_sfd_2benmeth(), add_sfs_dm_2benmeth(), and add_sfs_drs_enmeth().

Referenced by activate_dof_deriv_two_body_method(), and classify_twobody_enmeth().

◆ activate_dof_deriv_one_body_method()

void core::scoring::MinimizationNode::activate_dof_deriv_one_body_method	(	OneBodyEnergyCOP	enmeth,
		pose::Pose const &	pose
	)

Energy methods that define DOF derivatives sometimes have to be activated for residues that are not having internal-DOF changes because the DOFs they rely on extend into residues whose coordinates are changing. The code constructing the MinimizationGraph has to have already decided that the input energy method should be active.

basically the logic of classify_onebody_enmeth without the decision of whether or not residue should be active

References _activate_1benmeth(), _check_sfs_and_sfd_for_1benmeth(), add_dof_deriv_1benmeth(), and dof_deriv_1benmeths_.

◆ activate_dof_deriv_two_body_method()

void core::scoring::MinimizationNode::activate_dof_deriv_two_body_method	(	TwoBodyEnergyCOP	enmeth,
		pose::Pose const &	pose
	)

Energy methods that define DOF derivatives sometimes have to be activated for residues that are not having internal-DOF changes because the DOFs they rely on extend into residues whose coordinates are changing. The code constructing the MinimizationGraph has to have already decided that the input energy method should be active.

References _activate_2benmeth(), _check_sfs_and_sfd_for_2benmeth(), add_dof_deriv_2benmeth(), and dof_deriv_2benmeths_.

◆ active_1benmeths_begin()

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

References active_1benmeths_.

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

◆ active_1benmeths_end()

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

References active_1benmeths_.

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

◆ active_1benmeths_ext_begin()

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

References active_1benmeths_ext_.

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

◆ active_1benmeths_ext_end()

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

References active_1benmeths_ext_.

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

◆ active_1benmeths_std_begin()

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

References active_1benmeths_std_.

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

◆ active_1benmeths_std_end()

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

References active_1benmeths_std_.

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

◆ active_intrares2benmeths_begin()

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

References active_intrares2benmeths_.

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

◆ active_intrares2benmeths_end()

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

References active_intrares2benmeths_.

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

◆ active_intrares2benmeths_ext_begin()

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

References active_intrares2benmeths_ext_.

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

◆ active_intrares2benmeths_ext_end()

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

References active_intrares2benmeths_ext_.

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

◆ active_intrares2benmeths_std_begin()

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

References active_intrares2benmeths_std_.

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

◆ active_intrares2benmeths_std_end()

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

References active_intrares2benmeths_std_.

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

◆ add_active_1benmeth_ext()

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

private

References active_1benmeths_, and active_1benmeths_ext_.

Referenced by _activate_1benmeth().

◆ add_active_1benmeth_std()

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

private

References active_1benmeths_, and active_1benmeths_std_.

Referenced by _activate_1benmeth().

◆ add_active_2benmeth_ext()

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

private

References active_intrares2benmeths_, and active_intrares2benmeths_ext_.

Referenced by _activate_2benmeth().

◆ add_active_2benmeth_std()

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

private

References active_intrares2benmeths_, and active_intrares2benmeths_std_.

Referenced by _activate_2benmeth().

◆ add_dof_deriv_1benmeth()

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

private

References dof_deriv_1benmeths_.

Referenced by activate_dof_deriv_one_body_method(), and classify_onebody_enmeth().

◆ add_dof_deriv_2benmeth()

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

private

References dof_deriv_2benmeths_.

Referenced by activate_dof_deriv_two_body_method(), and classify_twobody_enmeth().

◆ add_onebody_enmeth()

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

References classify_onebody_enmeth(), and onebody_enmeths_.

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

◆ add_sfd_1benmeth()

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

private

References sfd_req_1benmeths_.

Referenced by _check_sfs_and_sfd_for_1benmeth().

◆ add_sfd_2benmeth()

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

private

References sfd_req_2benmeths_.

Referenced by _check_sfs_and_sfd_for_2benmeth().

◆ add_sfs_dm_1benmeth()

void core::scoring::MinimizationNode::add_sfs_dm_1benmeth ( OneBodyEnergyCOP enmeth )

private

References sfs_dm_req_1benmeths_.

Referenced by _check_sfs_and_sfd_for_1benmeth().

◆ add_sfs_dm_2benmeth()

void core::scoring::MinimizationNode::add_sfs_dm_2benmeth ( TwoBodyEnergyCOP enmeth )

private

References sfs_dm_req_2benmeths_.

Referenced by _check_sfs_and_sfd_for_2benmeth().

◆ add_sfs_drs_enmeth()

void core::scoring::MinimizationNode::add_sfs_drs_enmeth ( EnergyMethodCOP enmeth )

This method is not meant for general use; it's only to be called by the MinimizationNode and the MinimizationGraph.

References sfs_drs_req_enmeths_.

Referenced by _check_sfs_and_sfd_for_1benmeth(), _check_sfs_and_sfd_for_2benmeth(), core::scoring::MinimizationGraph::add_whole_pose_context_enmeth(), and update_active_enmeths_for_residue().

◆ add_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.

References classify_twobody_enmeth(), and twobody_enmeths_.

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

◆ classify_onebody_enmeth()

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

private

References _activate_1benmeth(), _check_sfs_and_sfd_for_1benmeth(), add_dof_deriv_1benmeth(), and core::scoring::methods::cd_1b.

Referenced by add_onebody_enmeth(), and update_active_enmeths_for_residue().

◆ classify_twobody_enmeth()

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

private

References _activate_2benmeth(), _check_sfs_and_sfd_for_2benmeth(), and add_dof_deriv_2benmeth().

Referenced by add_twobody_enmeth(), and update_active_enmeths_for_residue().

◆ copy_from()

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

override

copy mmember data from source node

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

References active_1benmeths_, active_1benmeths_ext_, active_1benmeths_std_, active_intrares2benmeths_, active_intrares2benmeths_ext_, active_intrares2benmeths_std_, dof_deriv_1benmeths_, dof_deriv_2benmeths_, dweight_, onebody_enmeths_, res_min_data_, sfd_req_1benmeths_, sfd_req_2benmeths_, sfs_dm_req_1benmeths_, sfs_dm_req_2benmeths_, sfs_drs_req_enmeths_, twobody_enmeths_, and weight_.

◆ count_dynamic_memory()

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

override

◆ count_static_memory()

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

override

References MinimizationNode().

◆ dof_deriv_1benmeths_begin()

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

References dof_deriv_1benmeths_.

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

◆ dof_deriv_1benmeths_end()

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

References dof_deriv_1benmeths_.

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

◆ dof_deriv_2benmeths_begin()

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

References dof_deriv_2benmeths_.

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

◆ dof_deriv_2benmeths_end()

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

References dof_deriv_2benmeths_.

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

◆ dweight() [1/2]

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

inline

References dweight_.

◆ dweight() [2/2]

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

inline

References dweight_.

◆ get_mingraph_owner() [1/2]

MinimizationGraph * core::scoring::MinimizationNode::get_mingraph_owner ( )

protected

◆ get_mingraph_owner() [2/2]

MinimizationGraph const * core::scoring::MinimizationNode::get_mingraph_owner ( ) const

protected

Referenced by update_active_enmeths_for_residue().

◆ print()

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

override

◆ res_min_data() [1/2]

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

inline

References res_min_data_.

◆ res_min_data() [2/2]

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

inline

References res_min_data_.

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

◆ setup_for_derivatives()

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

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

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

◆ setup_for_minimizing()

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

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().

◆ setup_for_scoring()

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

References res_min_data_, sfs_dm_req_1benmeths_begin(), sfs_dm_req_1benmeths_end(), sfs_dm_req_2benmeths_begin(), sfs_dm_req_2benmeths_end(), sfs_drs_req_enmeths_begin(), and sfs_drs_req_enmeths_end().

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

◆ sfd_req_1benmeths_begin()

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

References sfd_req_1benmeths_.

Referenced by setup_for_derivatives().

◆ sfd_req_1benmeths_end()

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

References sfd_req_1benmeths_.

Referenced by setup_for_derivatives().

◆ sfd_req_2benmeths_begin()

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

References sfd_req_2benmeths_.

Referenced by setup_for_derivatives().

◆ sfd_req_2benmeths_end()

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

References sfd_req_2benmeths_.

Referenced by setup_for_derivatives().

◆ sfs_dm_req_1benmeths_begin()

MinimizationNode::OneBodyEnergiesIterator core::scoring::MinimizationNode::sfs_dm_req_1benmeths_begin ( ) const

References sfs_dm_req_1benmeths_.

Referenced by setup_for_scoring().

◆ sfs_dm_req_1benmeths_end()

MinimizationNode::OneBodyEnergiesIterator core::scoring::MinimizationNode::sfs_dm_req_1benmeths_end ( ) const

References sfs_dm_req_1benmeths_.

Referenced by setup_for_scoring().

◆ sfs_dm_req_2benmeths_begin()

MinimizationNode::TwoBodyEnergiesIterator core::scoring::MinimizationNode::sfs_dm_req_2benmeths_begin ( ) const

References sfs_dm_req_2benmeths_.

Referenced by setup_for_scoring().

◆ sfs_dm_req_2benmeths_end()

MinimizationNode::TwoBodyEnergiesIterator core::scoring::MinimizationNode::sfs_dm_req_2benmeths_end ( ) const

References sfs_dm_req_2benmeths_.

Referenced by setup_for_scoring().

◆ sfs_drs_req_enmeths_begin()

MinimizationNode::EnergyMethodsIterator core::scoring::MinimizationNode::sfs_drs_req_enmeths_begin ( ) const

References sfs_drs_req_enmeths_.

Referenced by setup_for_scoring().

◆ sfs_drs_req_enmeths_end()

MinimizationNode::EnergyMethodsIterator core::scoring::MinimizationNode::sfs_drs_req_enmeths_end ( ) const

References sfs_drs_req_enmeths_.

Referenced by setup_for_scoring().

◆ update_active_enmeths_for_residue()

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

◆ weight() [1/2]

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

inline

References weight_.

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

◆ weight() [2/2]

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

inline

References weight_.

Member Data Documentation

◆ pad0

core::scoring::MinimizationNode::__pad0__

◆ pad1

core::scoring::MinimizationNode::__pad1__

◆ pad2

core::scoring::MinimizationNode::__pad2__

◆ active_1benmeths_

OneBodyEnergies core::scoring::MinimizationNode::active_1benmeths_

private

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

◆ active_1benmeths_ext_

OneBodyEnergies core::scoring::MinimizationNode::active_1benmeths_ext_

private

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

◆ active_1benmeths_std_

OneBodyEnergies core::scoring::MinimizationNode::active_1benmeths_std_

private

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

◆ active_intrares2benmeths_

TwoBodyEnergies core::scoring::MinimizationNode::active_intrares2benmeths_

private

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

◆ active_intrares2benmeths_ext_

TwoBodyEnergies core::scoring::MinimizationNode::active_intrares2benmeths_ext_

private

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

◆ active_intrares2benmeths_std_

TwoBodyEnergies core::scoring::MinimizationNode::active_intrares2benmeths_std_

private

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

◆ dof_deriv_1benmeths_

OneBodyEnergies core::scoring::MinimizationNode::dof_deriv_1benmeths_

private

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

◆ dof_deriv_2benmeths_

TwoBodyEnergies core::scoring::MinimizationNode::dof_deriv_2benmeths_

private

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

◆ dweight_

Real core::scoring::MinimizationNode::dweight_

private

Referenced by copy_from(), and dweight().

◆ onebody_enmeths_

OneBodyEnergies core::scoring::MinimizationNode::onebody_enmeths_

private

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

◆ res_min_data_

ResSingleMinimizationData core::scoring::MinimizationNode::res_min_data_

private

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

◆ sfd_req_1benmeths_

OneBodyEnergies core::scoring::MinimizationNode::sfd_req_1benmeths_

private

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

◆ sfd_req_2benmeths_

TwoBodyEnergies core::scoring::MinimizationNode::sfd_req_2benmeths_

private

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

◆ sfs_dm_req_1benmeths_

OneBodyEnergies core::scoring::MinimizationNode::sfs_dm_req_1benmeths_

private

Referenced by add_sfs_dm_1benmeth(), copy_from(), sfs_dm_req_1benmeths_begin(), sfs_dm_req_1benmeths_end(), and update_active_enmeths_for_residue().

◆ sfs_dm_req_2benmeths_

TwoBodyEnergies core::scoring::MinimizationNode::sfs_dm_req_2benmeths_

private

Referenced by add_sfs_dm_2benmeth(), copy_from(), sfs_dm_req_2benmeths_begin(), sfs_dm_req_2benmeths_end(), and update_active_enmeths_for_residue().

◆ sfs_drs_req_enmeths_

EnergyMethods core::scoring::MinimizationNode::sfs_drs_req_enmeths_

private

Referenced by add_sfs_drs_enmeth(), copy_from(), sfs_drs_req_enmeths_begin(), sfs_drs_req_enmeths_end(), and update_active_enmeths_for_residue().

◆ twobody_enmeths_

TwoBodyEnergies core::scoring::MinimizationNode::twobody_enmeths_

private

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

◆ weight_

Real core::scoring::MinimizationNode::weight_

private

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_dm_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_dm_req_2benmeths_

TwoBodyEnergies	sfd_req_2benmeths_

EnergyMethods	sfs_drs_req_enmeths_

Real	weight_

Real	dweight_

Public Types

Public Member Functions

Public Attributes

Protected Member Functions

Private Member Functions

Private Attributes

Detailed Description

Member Typedef Documentation

◆ EnergyMethods

◆ EnergyMethodsIterator

◆ OneBodyEnergies

◆ OneBodyEnergiesIterator

◆ parent

◆ Pose

◆ Residue

◆ TwoBodyEnergies

◆ TwoBodyEnergiesIterator

Constructor & Destructor Documentation

◆ MinimizationNode()

◆ ~MinimizationNode()

Member Function Documentation

◆ _activate_1benmeth()

◆ _activate_2benmeth()

◆ _check_sfs_and_sfd_for_1benmeth()

◆ _check_sfs_and_sfd_for_2benmeth()

◆ activate_dof_deriv_one_body_method()

◆ activate_dof_deriv_two_body_method()

◆ active_1benmeths_begin()

◆ active_1benmeths_end()

◆ active_1benmeths_ext_begin()

◆ active_1benmeths_ext_end()

◆ active_1benmeths_std_begin()

◆ active_1benmeths_std_end()

◆ active_intrares2benmeths_begin()

◆ active_intrares2benmeths_end()

◆ active_intrares2benmeths_ext_begin()

◆ active_intrares2benmeths_ext_end()

◆ active_intrares2benmeths_std_begin()

◆ active_intrares2benmeths_std_end()

◆ add_active_1benmeth_ext()

◆ add_active_1benmeth_std()

◆ add_active_2benmeth_ext()

◆ add_active_2benmeth_std()

◆ add_dof_deriv_1benmeth()

◆ add_dof_deriv_2benmeth()

◆ add_onebody_enmeth()

◆ add_sfd_1benmeth()

◆ add_sfd_2benmeth()

◆ add_sfs_dm_1benmeth()

◆ add_sfs_dm_2benmeth()

◆ add_sfs_drs_enmeth()

◆ add_twobody_enmeth()

◆ classify_onebody_enmeth()

◆ classify_twobody_enmeth()

◆ copy_from()

◆ count_dynamic_memory()

◆ count_static_memory()

◆ dof_deriv_1benmeths_begin()

◆ dof_deriv_1benmeths_end()

◆ dof_deriv_2benmeths_begin()

◆ dof_deriv_2benmeths_end()

◆ dweight() [1/2]

◆ dweight() [2/2]

◆ get_mingraph_owner() [1/2]

◆ get_mingraph_owner() [2/2]

◆ print()

◆ res_min_data() [1/2]

◆ res_min_data() [2/2]

◆ setup_for_derivatives()

◆ setup_for_minimizing()

◆ setup_for_scoring()

◆ sfd_req_1benmeths_begin()

◆ sfd_req_1benmeths_end()

◆ sfd_req_2benmeths_begin()

◆ sfd_req_2benmeths_end()

◆ sfs_dm_req_1benmeths_begin()

◆ sfs_dm_req_1benmeths_end()

◆ sfs_dm_req_2benmeths_begin()

◆ sfs_dm_req_2benmeths_end()

◆ sfs_drs_req_enmeths_begin()

◆ pad0

◆ pad1

◆ pad2