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Rosetta
2021.07
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#include <DecomposeAndReweightEnergiesCalculator.hh>
Public Types | |
typedef utility::graph::UpperEdgeGraph < EmptyVertexData, EnergiesData > | EnergiesGraph |
typedef utility::graph::UEVertex < EmptyVertexData, EnergiesData > | EnergiesVertex |
typedef utility::graph::UEEdge < EmptyVertexData, EnergiesData > | EnergiesEdge |
typedef utility::vector1 < utility::graph::UEEdge < EmptyVertexData, EnergiesData > >::iterator | EnergiesUpperEdgeListIter |
typedef utility::vector1 < utility::graph::UEEdge < EmptyVertexData, EnergiesData > >::const_iterator | EnergiesUpperEdgeListConstIter |
Public Member Functions | |
DecomposeAndReweightEnergiesCalculator (std::string const &NameOfResidueDecompositionCalculator) | |
core::pose::metrics::PoseMetricCalculatorOP | clone () const override |
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 |
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EnergyDependentCalculator () | |
void | notify_energy_change () override |
void | get (std::string const &key, basic::MetricValueBase &val, Pose const &this_pose) override |
std::string | get (std::string const &key, Pose const &this_pose) override |
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PoseMetricCalculator () | |
virtual void | notify_structure_change () |
Protected Member Functions | |
void | lookup (std::string const &key, basic::MetricValueBase *valptr) const override |
std::string | print (std::string const &key) const override |
void | recompute (core::pose::Pose const &this_pose) override |
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_ |
typedef utility::graph::UEEdge<EmptyVertexData, EnergiesData> protocols::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::EnergiesEdge |
typedef utility::graph::UpperEdgeGraph<EmptyVertexData, EnergiesData> protocols::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::EnergiesGraph |
typedef utility::vector1<utility::graph::UEEdge<EmptyVertexData, EnergiesData> >::const_iterator protocols::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::EnergiesUpperEdgeListConstIter |
typedef utility::vector1<utility::graph::UEEdge<EmptyVertexData, EnergiesData> >::iterator protocols::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::EnergiesUpperEdgeListIter |
typedef utility::graph::UEVertex<EmptyVertexData, EnergiesData> protocols::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::EnergiesVertex |
protocols::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::DecomposeAndReweightEnergiesCalculator | ( | std::string const & | NameOfResidueDecompositionCalculator | ) |
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private |
References core::scoring::EMapVector::clear(), component(), protocols::pose_metric_calculators::EnergiesData::energy_map(), num_components(), and weighted_total_.
Referenced by recompute().
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inlineoverridevirtual |
Implements core::pose::metrics::PoseMetricCalculator.
EnergiesData const & protocols::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::component | ( | core::Size | index | ) | const |
References 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().
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References num_components(), num_sets(), onebody_energies_, other_energies_, and twobody_energies_.
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overrideprotectedvirtual |
Implements core::pose::metrics::EnergyDependentCalculator.
References master_weight_vector(), show(), weighted_total_, weighted_total_no_master_vector(), and weighted_total_vector().
utility::vector1< core::Real > protocols::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::master_weight_vector | ( | ) | const |
void protocols::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::master_weight_vector | ( | utility::vector1< core::Real > const & | master_weight_vector | ) |
utility::vector1< std::string > protocols::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::names_vector | ( | ) | const |
References set_names_.
Referenced by show().
utility::vector1< core::scoring::ScoreType > protocols::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::nonzero_weight_score_types | ( | ) | const |
References component(), core::scoring::n_score_types, num_components(), and protocols::pose_metric_calculators::EnergiesData::weight_map().
Referenced by show().
core::Size protocols::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::num_components | ( | ) | const |
core::Size protocols::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::num_sets | ( | ) | const |
References onebody_energies_.
Referenced by component(), master_weight_vector(), num_components(), num_sets(), and recompute().
void protocols::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::num_sets | ( | core::Size | num_sets | ) |
References num_sets(), onebody_energies_, and twobody_energies_.
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inline |
References onebody_energies_.
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References original_weights_.
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References other_energies_.
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overrideprotectedvirtual |
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overrideprotectedvirtual |
Implements core::pose::metrics::EnergyDependentCalculator.
References core::scoring::EnergyEdge::add_to_energy_map(), clear_energies(), component(), core::pose::Pose::energies(), core::scoring::Energies::energies_updated(), core::scoring::Energies::energy_graph(), protocols::pose_metric_calculators::EnergiesData::energy_map(), 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::scoring::Energies::onebody_energies(), onebody_energies_, original_weights_, other_energies_, set_names_, core::pose::Pose::size(), core::scoring::Energies::total_energies(), twobody_energies_, update_original_weights(), update_weighted_total(), and core::scoring::Energies::weights().
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References name_of_ResidueDecompositionCalculator_.
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References set_names_.
void protocols::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::show | ( | std::ostream & | out | ) | const |
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References twobody_energies_.
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References component(), num_components(), protocols::pose_metric_calculators::EnergiesData::weighted_total(), and weighted_total_.
Referenced by recompute().
utility::vector1< core::scoring::EnergyMap > protocols::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::weighted_energy_map_vector | ( | ) | const |
References component(), num_components(), and protocols::pose_metric_calculators::EnergiesData::weighted_energy_map().
Referenced by show().
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References weighted_total_.
utility::vector1< core::Real > protocols::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::weighted_total_no_master_vector | ( | ) | const |
utility::vector1< core::Real > protocols::pose_metric_calculators::DecomposeAndReweightEnergiesCalculator::weighted_total_vector | ( | ) | const |
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Referenced by DecomposeAndReweightEnergiesCalculator(), recompute(), and residue_decomposition_calculator().
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Referenced by component(), num_sets(), onebody_energies(), and recompute().
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Referenced by original_weights(), recompute(), and update_original_weights().
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Referenced by component(), other_energies(), and recompute().
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Referenced by names_vector(), recompute(), and set_names().
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Referenced by component(), num_sets(), recompute(), and twobody_energies().
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Referenced by clear_energies(), lookup(), print(), show(), update_weighted_total(), and weighted_total().