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protocols::calc_taskop_filters::RotamerBoltzmannWeight2 Class Reference

Next-generation RotamerBoltzmannWeight filter. More...

#include <RotamerBoltzmannWeight2.hh>

Inheritance diagram for protocols::calc_taskop_filters::RotamerBoltzmannWeight2:
Inheritance graph
[legend]

Public Types

enum  ScoreType {
  MEAN_PROBABILITY, MAX_PROBABILITY, MODIFIED_DDG, PROBABILITY,
  MIN_PROBABILITY
}
 
typedef std::map< core::Size,
core::Real
ResidueDDGs
 

Public Member Functions

 RotamerBoltzmannWeight2 ()
 
 RotamerBoltzmannWeight2 (RotamerBoltzmannWeight2 const &rval)
 copy constructor – required because each instance should have unique calculator id More...
 
 ~RotamerBoltzmannWeight2 () override
 
bool apply (core::pose::Pose const &pose) const override
 returns true if the structure passes the filter, false otherwise More...
 
core::Real report_sm (core::pose::Pose const &pose) const override
 required for reporting score values More...
 
void report (std::ostream &os, core::pose::Pose const &pose) const override
 allows printing data to a stream More...
 
virtual std::string get_name () const
 
void parse_my_tag (utility::tag::TagCOP tag, basic::datacache::DataMap &data) override
 parse XML tag (to use this Mover in Rosetta Scripts) More...
 
protocols::filters::FilterOP fresh_instance () const override
 required in the context of the parser/scripting scheme More...
 
protocols::filters::FilterOP clone () const override
 required in the context of the parser/scripting scheme More...
 
void set_residue_selector (core::select::residue_selector::ResidueSelectorCOP selector)
 
void set_energy_landscape_evaluator (protocols::toolbox::EnergyLandscapeEvaluatorCOP evaluator)
 
void set_scorefxn (core::scoring::ScoreFunctionCOP scorefxn)
 
void set_score_type (ScoreType const scoretype)
 
std::string const & calculator_id () const
 
std::string name () const override
 
- Public Member Functions inherited from protocols::filters::Filter
 Filter ()
 
 Filter (std::string const &)
 
 Filter (Filter const &)
 
 ~Filter () override
 
virtual std::string get_type () const
 
std::string get_user_defined_name () const
 
void set_user_defined_name (std::string const &name)
 
virtual void clear ()
 used to clear internal variables if needed. Using fresh_instance is preferred since it's a pure virtual More...
 
virtual core::Real score (core::pose::Pose &pose)
 
virtual bool filter_provides_citation_info () const
 Does this filter provide information about how to cite it? More...
 
virtual utility::vector1
< basic::citation_manager::CitationCollectionCOP > 
provide_citation_info () const
 Provide the citation. More...
 
virtual bool filter_is_unpublished () const
 Does this filter indicate that it is unpublished (and, by extension, that the author should be included in publications resulting from it)? More...
 
virtual utility::vector1
< basic::citation_manager::UnpublishedModuleInfoCOP > 
provide_authorship_info_for_unpublished () const
 Provide a list of authors and their e-mail addresses, as strings. More...
 

Static Public Member Functions

static std::string class_name ()
 
static void provide_xml_schema (utility::tag::XMLSchemaDefinition &xsd)
 

Private Member Functions

core::Real compute_score (core::pose::Pose const &pose, pose_metric_calculators::RotamerProbabilities const &probabilities) const
 
void register_calculator () const
 
void unregister_calculator ()
 
core::Real compute_modified_ddg (core::pose::Pose const &pose, pose_metric_calculators::RotamerProbabilities const &probs) const
 
core::Real compute_ddg (core::pose::Pose const &pose) const
 
core::Real compute_modified_residue_energy (pose_metric_calculators::RotamerProbability const &probability) const
 

Static Private Member Functions

static std::string new_calculator_id ()
 

Private Attributes

ScoreType score_type_
 
std::string calculator_id_
 
core::scoring::ScoreFunctionCOP scorefxn_
 
protocols::pose_metric_calculators::RotamerBoltzCalculatorOP calculator_
 

Static Private Attributes

static core::Real const default_temperature_ = 0.8
 
static core::Real const default_lambda_ = 0.5
 

Additional Inherited Members

- Protected Attributes inherited from protocols::filters::Filter
std::string scorename_
 

Detailed Description

Next-generation RotamerBoltzmannWeight filter.

Member Typedef Documentation

Member Enumeration Documentation

Enumerator
MEAN_PROBABILITY 
MAX_PROBABILITY 
MODIFIED_DDG 
PROBABILITY 
MIN_PROBABILITY 

Constructor & Destructor Documentation

protocols::calc_taskop_filters::RotamerBoltzmannWeight2::RotamerBoltzmannWeight2 ( )
protocols::calc_taskop_filters::RotamerBoltzmannWeight2::RotamerBoltzmannWeight2 ( RotamerBoltzmannWeight2 const &  rval)

copy constructor – required because each instance should have unique calculator id

References calculator_id_, and protocols::calc_taskop_filters::TR().

protocols::calc_taskop_filters::RotamerBoltzmannWeight2::~RotamerBoltzmannWeight2 ( )
overridedefault

Member Function Documentation

bool protocols::calc_taskop_filters::RotamerBoltzmannWeight2::apply ( core::pose::Pose const &  pose) const
overridevirtual

returns true if the structure passes the filter, false otherwise

Implements protocols::filters::Filter.

std::string const & protocols::calc_taskop_filters::RotamerBoltzmannWeight2::calculator_id ( ) const

References calculator_id_.

std::string protocols::calc_taskop_filters::RotamerBoltzmannWeight2::class_name ( )
static
protocols::filters::FilterOP protocols::calc_taskop_filters::RotamerBoltzmannWeight2::clone ( ) const
overridevirtual

required in the context of the parser/scripting scheme

Implements protocols::filters::Filter.

core::Real protocols::calc_taskop_filters::RotamerBoltzmannWeight2::compute_ddg ( core::pose::Pose const &  pose) const
private
core::Real protocols::calc_taskop_filters::RotamerBoltzmannWeight2::compute_modified_ddg ( core::pose::Pose const &  pose,
pose_metric_calculators::RotamerProbabilities const &  probs 
) const
private
core::Real protocols::calc_taskop_filters::RotamerBoltzmannWeight2::compute_modified_residue_energy ( pose_metric_calculators::RotamerProbability const &  probability) const
private

References default_temperature_.

Referenced by compute_modified_ddg(), and report().

core::Real protocols::calc_taskop_filters::RotamerBoltzmannWeight2::compute_score ( core::pose::Pose const &  pose,
pose_metric_calculators::RotamerProbabilities const &  probabilities 
) const
private
protocols::filters::FilterOP protocols::calc_taskop_filters::RotamerBoltzmannWeight2::fresh_instance ( ) const
overridevirtual

required in the context of the parser/scripting scheme

Implements protocols::filters::Filter.

std::string protocols::calc_taskop_filters::RotamerBoltzmannWeight2::get_name ( ) const
virtual

References class_name().

std::string protocols::calc_taskop_filters::RotamerBoltzmannWeight2::name ( ) const
overridevirtual

Reimplemented from protocols::filters::Filter.

References class_name().

std::string protocols::calc_taskop_filters::RotamerBoltzmannWeight2::new_calculator_id ( )
staticprivate
void protocols::calc_taskop_filters::RotamerBoltzmannWeight2::parse_my_tag ( utility::tag::TagCOP  tag,
basic::datacache::DataMap &  data 
)
overridevirtual
void protocols::calc_taskop_filters::RotamerBoltzmannWeight2::provide_xml_schema ( utility::tag::XMLSchemaDefinition &  xsd)
static
void protocols::calc_taskop_filters::RotamerBoltzmannWeight2::register_calculator ( ) const
private
void protocols::calc_taskop_filters::RotamerBoltzmannWeight2::report ( std::ostream &  os,
core::pose::Pose const &  pose 
) const
overridevirtual
core::Real protocols::calc_taskop_filters::RotamerBoltzmannWeight2::report_sm ( core::pose::Pose const &  pose) const
overridevirtual

required for reporting score values

Reimplemented from protocols::filters::Filter.

References calculator_, calculator_id_, compute_score(), core::pose::Pose::metric(), and register_calculator().

void protocols::calc_taskop_filters::RotamerBoltzmannWeight2::set_energy_landscape_evaluator ( protocols::toolbox::EnergyLandscapeEvaluatorCOP  evaluator)

References calculator_, and unregister_calculator().

Referenced by parse_my_tag().

void protocols::calc_taskop_filters::RotamerBoltzmannWeight2::set_residue_selector ( core::select::residue_selector::ResidueSelectorCOP  selector)

References calculator_, and unregister_calculator().

Referenced by parse_my_tag().

void protocols::calc_taskop_filters::RotamerBoltzmannWeight2::set_score_type ( ScoreType const  scoretype)

References score_type_.

Referenced by parse_my_tag().

void protocols::calc_taskop_filters::RotamerBoltzmannWeight2::set_scorefxn ( core::scoring::ScoreFunctionCOP  scorefxn)

References calculator_, scorefxn_, and unregister_calculator().

Referenced by parse_my_tag().

void protocols::calc_taskop_filters::RotamerBoltzmannWeight2::unregister_calculator ( )
private

Member Data Documentation

protocols::pose_metric_calculators::RotamerBoltzCalculatorOP protocols::calc_taskop_filters::RotamerBoltzmannWeight2::calculator_
private
std::string protocols::calc_taskop_filters::RotamerBoltzmannWeight2::calculator_id_
private
core::Real const protocols::calc_taskop_filters::RotamerBoltzmannWeight2::default_lambda_ = 0.5
staticprivate

Referenced by parse_my_tag().

core::Real const protocols::calc_taskop_filters::RotamerBoltzmannWeight2::default_temperature_ = 0.8
staticprivate
ScoreType protocols::calc_taskop_filters::RotamerBoltzmannWeight2::score_type_
private

Referenced by compute_score(), and set_score_type().

core::scoring::ScoreFunctionCOP protocols::calc_taskop_filters::RotamerBoltzmannWeight2::scorefxn_
private

Referenced by compute_ddg(), and set_scorefxn().


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