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

#include <DecomposeAndReweightEnergiesCalculator.hh>

Inheritance diagram for protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator:
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Collaboration diagram for protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator:
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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)
 
- Public Member Functions inherited from core::pose::metrics::PoseMetricCalculator
 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_
 

Detailed Description

Definition at line 149 of file DecomposeAndReweightEnergiesCalculator.hh.

Member Typedef Documentation

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

Definition at line 155 of file DecomposeAndReweightEnergiesCalculator.hh.

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

Definition at line 153 of file DecomposeAndReweightEnergiesCalculator.hh.

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

Definition at line 157 of file DecomposeAndReweightEnergiesCalculator.hh.

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

Definition at line 156 of file DecomposeAndReweightEnergiesCalculator.hh.

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

Definition at line 154 of file DecomposeAndReweightEnergiesCalculator.hh.

Constructor & Destructor Documentation

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

Definition at line 55 of file DecomposeAndReweightEnergiesCalculator.cc.

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

Referenced by clone().

protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::DecomposeAndReweightEnergiesCalculator ( DecomposeAndReweightEnergiesCalculator const &  calculator)

Definition at line 66 of file DecomposeAndReweightEnergiesCalculator.cc.

Member Function Documentation

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

Definition at line 476 of file DecomposeAndReweightEnergiesCalculator.cc.

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::PoseMetricCalculator.

Definition at line 168 of file DecomposeAndReweightEnergiesCalculator.hh.

References DecomposeAndReweightEnergiesCalculator().

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

Definition at line 285 of file DecomposeAndReweightEnergiesCalculator.cc.

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

Definition at line 306 of file DecomposeAndReweightEnergiesCalculator.cc.

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

Definition at line 79 of file DecomposeAndReweightEnergiesCalculator.cc.

References master_weight_vector(), show(), 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

Definition at line 327 of file DecomposeAndReweightEnergiesCalculator.cc.

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)

Definition at line 339 of file DecomposeAndReweightEnergiesCalculator.cc.

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

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

Definition at line 358 of file DecomposeAndReweightEnergiesCalculator.cc.

References set_names_.

Referenced by show().

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

Definition at line 412 of file DecomposeAndReweightEnergiesCalculator.cc.

References component(), 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

Definition at line 279 of file DecomposeAndReweightEnergiesCalculator.cc.

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

Definition at line 256 of file DecomposeAndReweightEnergiesCalculator.cc.

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)

Definition at line 262 of file DecomposeAndReweightEnergiesCalculator.cc.

References core::graph::UpperEdgeGraph< V, E >::add_edge(), core::graph::UpperEdgeGraph< V, E >::edge_exists(), 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

Definition at line 174 of file DecomposeAndReweightEnergiesCalculator.hh.

References onebody_energies_.

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

Definition at line 172 of file DecomposeAndReweightEnergiesCalculator.hh.

References original_weights_.

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

Definition at line 173 of file DecomposeAndReweightEnergiesCalculator.hh.

References other_energies_.

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

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

Definition at line 114 of file DecomposeAndReweightEnergiesCalculator.cc.

References master_weight_vector(), show(), 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.

Definition at line 161 of file DecomposeAndReweightEnergiesCalculator.cc.

References core::scoring::EnergyEdge::add_to_energy_map(), clear_energies(), component(), core::graph::UEEdge< V, E >::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::graph::Edge::get_first_node_ind(), core::graph::Edge::get_second_node_ind(), core::scoring::Energies::long_range_container(), core::pose::Pose::metric(), core::scoring::methods::n_long_range_types, 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_, set_names_, core::scoring::Energies::total_energies(), core::pose::Pose::total_residue(), twobody_energies_, update_original_weights(), update_weighted_total(), and core::scoring::Energies::weights().

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

Definition at line 171 of file DecomposeAndReweightEnergiesCalculator.hh.

References name_of_ResidueDecompositionCalculator_.

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

Definition at line 176 of file DecomposeAndReweightEnergiesCalculator.hh.

References set_names_.

void protocols::toolbox::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::show ( std::ostream &  out) const

Definition at line 435 of file DecomposeAndReweightEnergiesCalculator.cc.

References names_vector(), nonzero_weight_score_types(), 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

Definition at line 175 of file DecomposeAndReweightEnergiesCalculator.hh.

References twobody_energies_.

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

Definition at line 487 of file DecomposeAndReweightEnergiesCalculator.cc.

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

Definition at line 497 of file DecomposeAndReweightEnergiesCalculator.cc.

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

Definition at line 376 of file DecomposeAndReweightEnergiesCalculator.cc.

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

Definition at line 177 of file DecomposeAndReweightEnergiesCalculator.hh.

References weighted_total_.

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

Definition at line 388 of file DecomposeAndReweightEnergiesCalculator.cc.

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

Definition at line 400 of file DecomposeAndReweightEnergiesCalculator.cc.

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

Definition at line 245 of file DecomposeAndReweightEnergiesCalculator.hh.

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

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

Definition at line 249 of file DecomposeAndReweightEnergiesCalculator.hh.

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

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

Definition at line 247 of file DecomposeAndReweightEnergiesCalculator.hh.

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

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

Definition at line 248 of file DecomposeAndReweightEnergiesCalculator.hh.

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

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

Definition at line 251 of file DecomposeAndReweightEnergiesCalculator.hh.

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

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

Definition at line 250 of file DecomposeAndReweightEnergiesCalculator.hh.

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

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

Definition at line 253 of file DecomposeAndReweightEnergiesCalculator.hh.

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

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