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Rosetta
2020.50
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A class that is derived to calculate a Real (float) value. More...
#include <RealMetric.hh>
Public Member Functions | |
RealMetric () | |
~RealMetric () override | |
RealMetric (RealMetric const &other) | |
RealMetric & | operator= (RealMetric const &) |
void | apply (std::string const &out_label, pose::Pose &pose, bool override_existing_data=false) const override |
Calculate the metric and add it to the pose as a score. labeled as out_label. More... | |
virtual core::Real | calculate (pose::Pose const &pose) const =0 |
Calculate the metric. More... | |
core::Real | cached_calculate (pose::Pose const &pose, bool use_cache, std::string prefix="", std::string suffix="", bool fail_on_missing_cache=true) const |
Grab the data from the pose if it exists or calculate the metric. More... | |
std::string | name () const override=0 |
Name of the class. More... | |
std::string | metric () const override=0 |
Name of the metric. More... | |
utility::vector1< std::string > | get_metric_names () const override |
Get the metric name(s) that this Metric will calculate. More... | |
void | parse_my_tag (utility::tag::TagCOP tag, basic::datacache::DataMap &data) override=0 |
called by parse_my_tag – should not be used directly More... | |
SimpleMetricOP | clone () const override=0 |
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SimpleMetric (std::string const &simple_metric_type) | |
~SimpleMetric () override | |
SimpleMetric (SimpleMetric const &other) | |
SimpleMetric & | operator= (SimpleMetric const &) |
void | apply (pose::Pose &pose, std::string const &prefix="", std::string const &suffix="", bool override_existing_data=false) const |
Calculate the metric and add it to the Score, which is output into a scorefile - labeled as prefix+metric+suffix. More... | |
void | set_custom_type (std::string const &custom_type) |
std::string | get_custom_type () const |
Additional setting to prefix/suffix. More... | |
virtual void | parse_base_tag (utility::tag::TagCOP tag) |
Parse the base class tag. Keep required interface for parse_my_tag. More... | |
std::string | simple_metric_type () const |
std::string | get_final_sm_type () const |
Get the final name of this metric including its simple_metric_type_ name and any set custom type. More... | |
virtual void | provide_citation_info (basic::citation_manager::CitationCollectionList &) const |
Provide citations to the passed CitationCollectionList Subclasses should add the info for themselves and any other classes they use. More... | |
Additional Inherited Members | |
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static utility::tag::XMLSchemaComplexTypeGeneratorOP | complex_type_generator_for_simple_metric (utility::tag::XMLSchemaDefinition &) |
A class that is derived to calculate a Real (float) value.
Apply(pose) method calculates this metric and adds it to the pose score for output. Calculate(pose) method returns a core::Real
core::simple_metrics::RealMetric::RealMetric | ( | ) |
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overridedefault |
core::simple_metrics::RealMetric::RealMetric | ( | RealMetric const & | other | ) |
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overridevirtual |
Calculate the metric and add it to the pose as a score. labeled as out_label.
Score is added to the SimpleMetricData cache Data is output into the final score file, but can be accessed if needed through the cache.
Implements core::simple_metrics::SimpleMetric.
References calculate(), core::simple_metrics::get_sm_data(), name(), and core::simple_metrics::throw_sm_override_error().
core::Real core::simple_metrics::RealMetric::cached_calculate | ( | pose::Pose const & | pose, |
bool | use_cache, | ||
std::string | prefix = "" , |
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std::string | suffix = "" , |
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bool | fail_on_missing_cache = true |
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) | const |
Grab the data from the pose if it exists or calculate the metric.
If use_cache is true, we will attempt to pull the data from the pose. If fail_on_missing_cache is true, we will fail, otherwise, we will calculate the metric.
This function is meant to support caching metrics, so values do not need to be calculated twice, for example in SimpleMetricFilter/Features or code-wise where data takes a while to calculate and can be reused.
References calculate(), core::simple_metrics::SimpleMetric::get_final_sm_type(), core::simple_metrics::get_sm_data(), core::simple_metrics::has_sm_data(), and name().
Referenced by protocols::simple_filters::SimpleMetricFilter::apply(), protocols::features::SimpleMetricFeatures::report_general_features(), and protocols::simple_filters::SimpleMetricFilter::report_sm().
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pure virtual |
Calculate the metric.
Calculate and return the value. This function can not store the value. Use the apply function to store the value in the pose.
Implemented in core::simple_metrics::metrics::InteractionEnergyMetric, core::simple_metrics::TestRealMetric, core::simple_metrics::metrics::ResidueSummaryMetric, protocols::analysis::simple_metrics::SequenceRecoveryMetric, core::simple_metrics::metrics::DihedralDistanceMetric, core::simple_metrics::metrics::CalculatorMetric, core::pack::guidance_scoreterms::sap::SapScoreMetric, core::simple_metrics::metrics::RMSDMetric, protocols::cyclic_peptide::PeptideInternalHbondsMetric, core::simple_metrics::metrics::TotalEnergyMetric, protocols::drug_design::RDKitMetric, protocols::filters::FilterValueMetric, core::simple_metrics::metrics::TimingProfileMetric, core::simple_metrics::metrics::SelectedResidueCountMetric, core::simple_metrics::metrics::SasaMetric, and core::simple_metrics::metrics::SequenceSimilarityMetric.
Referenced by apply(), and cached_calculate().
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overridepure virtual |
Implements core::simple_metrics::SimpleMetric.
Implemented in core::simple_metrics::metrics::ResidueSummaryMetric, core::simple_metrics::metrics::RMSDMetric, core::simple_metrics::metrics::InteractionEnergyMetric, core::simple_metrics::metrics::DihedralDistanceMetric, protocols::analysis::simple_metrics::SequenceRecoveryMetric, core::simple_metrics::metrics::TotalEnergyMetric, core::pack::guidance_scoreterms::sap::SapScoreMetric, core::simple_metrics::TestRealMetric, core::simple_metrics::metrics::CalculatorMetric, core::simple_metrics::metrics::SequenceSimilarityMetric, core::simple_metrics::metrics::SasaMetric, core::simple_metrics::metrics::TimingProfileMetric, protocols::drug_design::RDKitMetric, protocols::filters::FilterValueMetric, core::simple_metrics::metrics::SelectedResidueCountMetric, and protocols::cyclic_peptide::PeptideInternalHbondsMetric.
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overridevirtual |
Get the metric name(s) that this Metric will calculate.
Implements core::simple_metrics::SimpleMetric.
References metric().
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overridepure virtual |
Name of the metric.
Implements core::simple_metrics::SimpleMetric.
Implemented in core::simple_metrics::metrics::ResidueSummaryMetric, core::simple_metrics::metrics::RMSDMetric, core::simple_metrics::metrics::InteractionEnergyMetric, core::simple_metrics::metrics::DihedralDistanceMetric, protocols::analysis::simple_metrics::SequenceRecoveryMetric, core::simple_metrics::metrics::TotalEnergyMetric, core::pack::guidance_scoreterms::sap::SapScoreMetric, core::simple_metrics::TestRealMetric, core::simple_metrics::metrics::SequenceSimilarityMetric, core::simple_metrics::metrics::CalculatorMetric, core::simple_metrics::metrics::TimingProfileMetric, protocols::cyclic_peptide::PeptideInternalHbondsMetric, protocols::drug_design::RDKitMetric, protocols::filters::FilterValueMetric, core::simple_metrics::metrics::SasaMetric, and core::simple_metrics::metrics::SelectedResidueCountMetric.
Referenced by get_metric_names(), and protocols::features::SimpleMetricFeatures::report_general_features().
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overridepure virtual |
Name of the class.
Implements core::simple_metrics::SimpleMetric.
Implemented in core::simple_metrics::metrics::ResidueSummaryMetric, core::simple_metrics::metrics::RMSDMetric, core::simple_metrics::metrics::InteractionEnergyMetric, core::simple_metrics::metrics::DihedralDistanceMetric, protocols::analysis::simple_metrics::SequenceRecoveryMetric, core::simple_metrics::TestRealMetric, core::simple_metrics::metrics::TotalEnergyMetric, core::pack::guidance_scoreterms::sap::SapScoreMetric, core::simple_metrics::metrics::SequenceSimilarityMetric, core::simple_metrics::metrics::CalculatorMetric, core::simple_metrics::metrics::TimingProfileMetric, protocols::cyclic_peptide::PeptideInternalHbondsMetric, protocols::drug_design::RDKitMetric, protocols::filters::FilterValueMetric, core::simple_metrics::metrics::SasaMetric, and core::simple_metrics::metrics::SelectedResidueCountMetric.
Referenced by apply(), and cached_calculate().
RealMetric & core::simple_metrics::RealMetric::operator= | ( | RealMetric const & | ot | ) |
References core::simple_metrics::SimpleMetric::operator=().
Referenced by core::pack::guidance_scoreterms::sap::SapScoreMetric::operator=().
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overridepure virtual |
called by parse_my_tag – should not be used directly
Implements core::simple_metrics::SimpleMetric.
Implemented in core::simple_metrics::metrics::ResidueSummaryMetric, core::simple_metrics::metrics::RMSDMetric, core::simple_metrics::metrics::InteractionEnergyMetric, core::simple_metrics::metrics::DihedralDistanceMetric, core::simple_metrics::TestRealMetric, protocols::analysis::simple_metrics::SequenceRecoveryMetric, core::simple_metrics::metrics::TotalEnergyMetric, core::pack::guidance_scoreterms::sap::SapScoreMetric, core::simple_metrics::metrics::CalculatorMetric, core::simple_metrics::metrics::SequenceSimilarityMetric, core::simple_metrics::metrics::SasaMetric, core::simple_metrics::metrics::TimingProfileMetric, protocols::cyclic_peptide::PeptideInternalHbondsMetric, protocols::drug_design::RDKitMetric, protocols::filters::FilterValueMetric, and core::simple_metrics::metrics::SelectedResidueCountMetric.