protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator Class Reference

#include <DecomposeAndReweightEnergiesCalculator.hh>

Public Types
typedef core::graph::UpperEdgeGraph < EmptyVertexData, EnergiesData >	EnergiesGraph
typedef core::graph::UEVertex < EmptyVertexData, EnergiesData >	EnergiesVertex
typedef core::graph::UEEdge < EmptyVertexData, EnergiesData >	EnergiesEdge
typedef utility::vector1 < core::graph::UEEdge < EmptyVertexData, EnergiesData > >::iterator	EnergiesUpperEdgeListIter
typedef utility::vector1 < core::graph::UEEdge < EmptyVertexData, EnergiesData > >::const_iterator	EnergiesUpperEdgeListConstIter

Public Member Functions
	DecomposeAndReweightEnergiesCalculator (std::string const &NameOfResidueDecompositionCalculator)
	DecomposeAndReweightEnergiesCalculator (DecomposeAndReweightEnergiesCalculator const &calculator)
core::pose::metrics::PoseMetricCalculatorOP	clone () const
std::string const &	residue_decomposition_calculator () const
core::scoring::EnergyMap const &	original_weights () const
EnergiesData const &	other_energies () const
utility::vector1< EnergiesData > const &	onebody_energies () const
EnergiesGraph const &	twobody_energies () const
utility::vector1< std::string > const &	set_names () const
core::Real	weighted_total () const
core::Size	num_sets () const
void	num_sets (core::Size num_sets)
core::Size	num_components () const
EnergiesData const &	component (core::Size index) const
utility::vector1< core::Real >	master_weight_vector () const
void	master_weight_vector (utility::vector1< core::Real > const &master_weight_vector)
utility::vector1< std::string >	names_vector () const
utility::vector1 < core::scoring::EnergyMap >	weighted_energy_map_vector () const
utility::vector1< core::Real >	weighted_total_no_master_vector () const
utility::vector1< core::Real >	weighted_total_vector () const
utility::vector1 < core::scoring::ScoreType >	nonzero_weight_score_types () const
void	show (std::ostream &out) const
Public Member Functions inherited from core::pose::metrics::EnergyDependentCalculator
	EnergyDependentCalculator ()
void	notify_energy_change ()
void	get (std::string const &key, basic::MetricValueBase &val, Pose const &this_pose)
std::string	get (std::string const &key, Pose const &this_pose)
	PoseMetricCalculator ()
virtual void	notify_structure_change ()

Protected Member Functions
virtual void	lookup (std::string const &key, basic::MetricValueBase *valptr) const
virtual std::string	print (std::string const &key) const
virtual void	recompute (core::pose::Pose const &this_pose)

Private Member Functions
EnergiesData &	component (core::Size index)
void	clear_energies ()
void	update_original_weights ()
void	update_weighted_total ()

Private Attributes
std::string	name_of_ResidueDecompositionCalculator_
core::scoring::EnergyMap	original_weights_
EnergiesData	other_energies_
utility::vector1< EnergiesData >	onebody_energies_
EnergiesGraph	twobody_energies_
utility::vector1< std::string >	set_names_
core::Real	weighted_total_

Member Typedef Documentation

typedef core::graph::UEEdge<EmptyVertexData, EnergiesData> protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::EnergiesEdge

typedef core::graph::UpperEdgeGraph<EmptyVertexData, EnergiesData> protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::EnergiesGraph

typedef utility::vector1<core::graph::UEEdge<EmptyVertexData, EnergiesData> >::const_iterator protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::EnergiesUpperEdgeListConstIter

typedef utility::vector1<core::graph::UEEdge<EmptyVertexData, EnergiesData> >::iterator protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::EnergiesUpperEdgeListIter

typedef core::graph::UEVertex<EmptyVertexData, EnergiesData> protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::EnergiesVertex

Constructor & Destructor Documentation

protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::DecomposeAndReweightEnergiesCalculator

(

std::string const &

NameOfResidueDecompositionCalculator

)

References basic::Error(), core::pose::metrics::CalculatorFactory::Instance(), name_of_ResidueDecompositionCalculator_, and utility_exit.

Referenced by clone().

protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::DecomposeAndReweightEnergiesCalculator

(

DecomposeAndReweightEnergiesCalculator const &

calculator

)

Member Function Documentation

void protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::clear_energies ( )

private

References core::scoring::EMapVector::clear(), component(), protocols::toolbox::pose_metric_calculators::EnergiesData::energy_map(), num_components(), and weighted_total_.

Referenced by recompute().

core::pose::metrics::PoseMetricCalculatorOP protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::clone ( ) const

inlinevirtual

Implements core::pose::metrics::EnergyDependentCalculator.

References DecomposeAndReweightEnergiesCalculator().

EnergiesData const & protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::component

(

core::Size

index

)

const

References core::graph::UEEdge< class, class >::data(), core::graph::UEVertex< V, E >::get_edge(), core::graph::UpperEdgeGraph< V, E >::get_vertex(), num_components(), num_sets(), onebody_energies_, other_energies_, runtime_assert, and twobody_energies_.

Referenced by clear_energies(), master_weight_vector(), nonzero_weight_score_types(), recompute(), update_original_weights(), update_weighted_total(), weighted_energy_map_vector(), weighted_total_no_master_vector(), and weighted_total_vector().

EnergiesData & protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::component ( core::Size  index )

private

References core::graph::UEEdge< class, class >::data(), core::graph::UEVertex< V, E >::get_edge(), core::graph::UpperEdgeGraph< V, E >::get_vertex(), num_components(), num_sets(), onebody_energies_, other_energies_, runtime_assert, and twobody_energies_.

void protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::lookup ( std::string const &  key, basic::MetricValueBase *  valptr  ) const

protectedvirtual

Implements core::pose::metrics::EnergyDependentCalculator.

References basic::check_cast(), basic::Error(), master_weight_vector(), show(), utility_exit, weighted_total_, weighted_total_no_master_vector(), and weighted_total_vector().

utility::vector1< core::Real > protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::master_weight_vector

(

)

const

References component(), protocols::toolbox::pose_metric_calculators::EnergiesData::master_weight(), and num_components().

Referenced by lookup(), and print().

void protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::master_weight_vector

(

utility::vector1< core::Real > const &

master_weight_vector

)

References component(), protocols::toolbox::pose_metric_calculators::EnergiesData::master_weight(), num_sets(), and runtime_assert.

utility::vector1< std::string > protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::names_vector

(

)

const

References j, and set_names_.

Referenced by show().

utility::vector1< core::scoring::ScoreType > protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::nonzero_weight_score_types

(

)

const

References component(), j, core::scoring::n_score_types, num_components(), and protocols::toolbox::pose_metric_calculators::EnergiesData::weight_map().

Referenced by show().

core::Size protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::num_components

(

)

const

References num_sets().

Referenced by clear_energies(), component(), master_weight_vector(), nonzero_weight_score_types(), recompute(), update_original_weights(), update_weighted_total(), weighted_energy_map_vector(), weighted_total_no_master_vector(), and weighted_total_vector().

core::Size protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::num_sets

(

)

const

References onebody_energies_.

Referenced by component(), master_weight_vector(), num_components(), num_sets(), and recompute().

void protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::num_sets

(

core::Size

num_sets

)

References core::graph::UpperEdgeGraph< V, E >::add_edge(), core::graph::UpperEdgeGraph< V, E >::edge_exists(), j, num_sets(), core::graph::UpperEdgeGraph< V, E >::num_vertices(), onebody_energies_, core::graph::UpperEdgeGraph< V, E >::set_num_vertices(), and twobody_energies_.

utility::vector1<EnergiesData> const& protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::onebody_energies ( ) const

inline

References onebody_energies_.

core::scoring::EnergyMap const& protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::original_weights ( ) const

inline

References original_weights_.

EnergiesData const& protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::other_energies ( ) const

inline

References other_energies_.

std::string protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::print ( std::string const &  key ) const

protectedvirtual

Implements core::pose::metrics::EnergyDependentCalculator.

References basic::Error(), master_weight_vector(), show(), utility::to_string(), utility_exit, weighted_total_, weighted_total_no_master_vector(), and weighted_total_vector().

void protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::recompute ( core::pose::Pose const &  this_pose )

protectedvirtual

Implements core::pose::metrics::EnergyDependentCalculator.

References core::scoring::EnergyEdge::add_to_energy_map(), clear_energies(), component(), core::graph::UEEdge< class, class >::data(), core::pose::Pose::energies(), core::scoring::Energies::energies_updated(), core::scoring::Energies::energy_graph(), protocols::toolbox::pose_metric_calculators::EnergiesData::energy_map(), core::graph::UpperEdgeGraph< V, E >::get_edge(), core::scoring::Energies::long_range_container(), core::pose::Pose::metric(), name_of_ResidueDecompositionCalculator_, num_components(), num_sets(), core::graph::UpperEdgeGraph< V, E >::num_vertices(), core::scoring::Energies::onebody_energies(), onebody_energies_, original_weights_, other_energies_, runtime_assert, set_names_, core::scoring::Energies::total_energies(), core::pose::Pose::total_residue(), twobody_energies_, update_original_weights(), update_weighted_total(), basic::MetricValue< T >::value(), and core::scoring::Energies::weights().

std::string const& protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::residue_decomposition_calculator ( ) const

inline

References name_of_ResidueDecompositionCalculator_.

utility::vector1<std::string> const& protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::set_names ( ) const

inline

References set_names_.

void protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::show

(

std::ostream &

out

)

const

References j, LJ, names_vector(), nonzero_weight_score_types(), protocols::analysis::total, weighted_energy_map_vector(), weighted_total_, and weighted_total_vector().

Referenced by lookup(), and print().

EnergiesGraph const& protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::twobody_energies ( ) const

inline

References twobody_energies_.

void protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::update_original_weights ( )

private

References component(), num_components(), original_weights_, protocols::toolbox::pose_metric_calculators::EnergiesData::use_original_weights(), and protocols::toolbox::pose_metric_calculators::EnergiesData::weight_map().

Referenced by recompute().

void protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::update_weighted_total ( )

private

References component(), num_components(), protocols::toolbox::pose_metric_calculators::EnergiesData::weighted_total(), and weighted_total_.

Referenced by recompute().

utility::vector1< core::scoring::EnergyMap > protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::weighted_energy_map_vector

(

)

const

References component(), num_components(), and protocols::toolbox::pose_metric_calculators::EnergiesData::weighted_energy_map().

Referenced by show().

core::Real protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::weighted_total ( ) const

inline

References weighted_total_.

utility::vector1< core::Real > protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::weighted_total_no_master_vector

(

)

const

References component(), num_components(), and protocols::toolbox::pose_metric_calculators::EnergiesData::weighted_total_no_master().

Referenced by lookup(), and print().

utility::vector1< core::Real > protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::weighted_total_vector

(

)

const

References component(), num_components(), and protocols::toolbox::pose_metric_calculators::EnergiesData::weighted_total().

Referenced by lookup(), print(), and show().

Member Data Documentation

std::string protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::name_of_ResidueDecompositionCalculator_

private

Referenced by DecomposeAndReweightEnergiesCalculator(), recompute(), and residue_decomposition_calculator().

utility::vector1<EnergiesData> protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::onebody_energies_

private

Referenced by component(), num_sets(), onebody_energies(), and recompute().

core::scoring::EnergyMap protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::original_weights_

private

Referenced by original_weights(), recompute(), and update_original_weights().

EnergiesData protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::other_energies_

private

Referenced by component(), other_energies(), and recompute().

utility::vector1<std::string> protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::set_names_

private

Referenced by names_vector(), recompute(), and set_names().

EnergiesGraph protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::twobody_energies_

private

Referenced by component(), num_sets(), recompute(), and twobody_energies().

core::Real protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::weighted_total_

private

Referenced by clear_energies(), lookup(), print(), show(), update_weighted_total(), and weighted_total().

---

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

• symlinks/rosetta/src/protocols/toolbox/pose_metric_calculators/DecomposeAndReweightEnergiesCalculator.hh
• symlinks/rosetta/src/protocols/toolbox/pose_metric_calculators/DecomposeAndReweightEnergiesCalculator.cc