Rosetta  2021.16
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Pages
Public Member Functions | Protected Member Functions | Private Member Functions | Private Attributes | List of all members
protocols::pose_metric_calculators::RotamerBoltzCalculator Class Reference

#include <RotamerBoltzCalculator.hh>

Inheritance diagram for protocols::pose_metric_calculators::RotamerBoltzCalculator:
Inheritance graph
[legend]

Public Member Functions

 RotamerBoltzCalculator (core::scoring::ScoreFunctionOP scorefxn, core::Real temp, core::Real repacking_radius=6.0)
 
void computeAllBoltz (core::pose::Pose const &pose)
 
RotamerProbability computeBoltzWeight (core::pose::Pose &pose, core::Size resi)
 
core::pose::metrics::PoseMetricCalculatorOP clone () const override
 
void set_residue_selector (core::select::residue_selector::ResidueSelectorCOP selector)
 
void set_energy_landscape_evaluator (protocols::toolbox::EnergyLandscapeEvaluatorCOP evaluator)
 
void set_lazy (bool const lazy)
 
void set_scorefxn (core::scoring::ScoreFunctionCOP scorefxn)
 
- Public Member Functions inherited from core::pose::metrics::StructureDependentCalculator
 StructureDependentCalculator ()
 
void notify_structure_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
 
- Public Member Functions inherited from core::pose::metrics::PoseMetricCalculator
 PoseMetricCalculator ()
 
virtual void notify_energy_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
 
core::Real computeBoltzWeight (core::pose::Pose &pose, core::Size resi, protocols::minimization_packing::MinMoverOP min_mover, core::pack::task::PackerTaskOP task)
 
core::scoring::ScoreFunctionOP scorefxn () const
 
core::Real computeBoltzSum (core::Real init_score, utility::vector1< core::Real > scores)
 
protocols::minimization_packing::MinMoverOP init_minmover (core::pose::Pose &pose, core::Size resi, bool unbound, core::pack::task::PackerTaskOP task)
 
core::pack::task::PackerTaskOP init_task (core::pose::Pose const &pose, core::Size const resi)
 
void temperature (core::Real temp)
 
void repacking_radius (core::Real rad)
 
core::Real repacking_radius () const
 
core::Real temperature () const
 

Private Member Functions

core::Real rb_jump ()
 
core::Real compute_boltz_weight_packrotamers (core::pose::Pose &pose, core::Size const resi, protocols::minimization_packing::MinMoverOP min_mover, core::pack::task::PackerTaskOP task) const
 
core::Real computeBoltzWeight_lazy (core::pose::Pose &pose, core::Size resi, protocols::minimization_packing::MinMoverOP min_mover, core::pack::task::PackerTaskOP task)
 
core::pack::rotamer_set::RotamerSetOP create_rotamer_set (core::pose::Pose const &pose, core::Size const resi) const
 
utility::vector0< int > init_rot_to_pack (core::pack::rotamer_set::RotamerSetsCOP rotamer_sets, core::Size moltenres, core::Size rot_to_fix)
 

Private Attributes

core::select::residue_selector::ResidueSelectorCOP selector_
 selects residues to compute rotamer boltz on More...
 
protocols::toolbox::EnergyLandscapeEvaluatorCOP evaluator_
 computes probability from scores of rotamers More...
 
bool lazy_
 
core::Real rb_jump_
 
core::Real repacking_radius_
 
core::scoring::ScoreFunctionOP scorefxn_
 
core::Real temperature_
 
utility::vector1< core::Realall_boltz_
 
RotamerProbabilities probabilities_
 
core::pack::rotamer_set::RotamerSetOP rotset_
 

Constructor & Destructor Documentation

protocols::pose_metric_calculators::RotamerBoltzCalculator::RotamerBoltzCalculator ( core::scoring::ScoreFunctionOP  scorefxn,
core::Real  temp,
core::Real  repacking_radius = 6.0 
)

Member Function Documentation

core::pose::metrics::PoseMetricCalculatorOP protocols::pose_metric_calculators::RotamerBoltzCalculator::clone ( ) const
overridevirtual
core::Real protocols::pose_metric_calculators::RotamerBoltzCalculator::compute_boltz_weight_packrotamers ( core::pose::Pose pose,
core::Size const  resi,
protocols::minimization_packing::MinMoverOP  min_mover,
core::pack::task::PackerTaskOP  task 
) const
private
void protocols::pose_metric_calculators::RotamerBoltzCalculator::computeAllBoltz ( core::pose::Pose const &  pose)
core::Real protocols::pose_metric_calculators::RotamerBoltzCalculator::computeBoltzSum ( core::Real  init_score,
utility::vector1< core::Real scores 
)
protected
core::Real protocols::pose_metric_calculators::RotamerBoltzCalculator::computeBoltzWeight ( core::pose::Pose pose,
core::Size  resi 
)
core::Real protocols::pose_metric_calculators::RotamerBoltzCalculator::computeBoltzWeight ( core::pose::Pose pose,
core::Size  resi,
protocols::minimization_packing::MinMoverOP  min_mover,
core::pack::task::PackerTaskOP  task 
)
protected
core::Real protocols::pose_metric_calculators::RotamerBoltzCalculator::computeBoltzWeight_lazy ( core::pose::Pose pose,
core::Size  resi,
protocols::minimization_packing::MinMoverOP  min_mover,
core::pack::task::PackerTaskOP  task 
)
private
core::pack::rotamer_set::RotamerSetOP protocols::pose_metric_calculators::RotamerBoltzCalculator::create_rotamer_set ( core::pose::Pose const &  pose,
core::Size const  resi 
) const
private
protocols::minimization_packing::MinMoverOP protocols::pose_metric_calculators::RotamerBoltzCalculator::init_minmover ( core::pose::Pose pose,
core::Size  resi,
bool  unbound,
core::pack::task::PackerTaskOP  task 
)
protected
utility::vector0< int > protocols::pose_metric_calculators::RotamerBoltzCalculator::init_rot_to_pack ( core::pack::rotamer_set::RotamerSetsCOP  rotamer_sets,
core::Size  moltenres,
core::Size  rot_to_fix 
)
private

References rot().

Referenced by computeBoltzWeight_lazy().

core::pack::task::PackerTaskOP protocols::pose_metric_calculators::RotamerBoltzCalculator::init_task ( core::pose::Pose const &  pose,
core::Size const  resi 
)
protected
void protocols::pose_metric_calculators::RotamerBoltzCalculator::lookup ( std::string const &  key,
basic::MetricValueBase *  valptr 
) const
overrideprotectedvirtual
std::string protocols::pose_metric_calculators::RotamerBoltzCalculator::print ( std::string const &  key) const
overrideprotectedvirtual
core::Real protocols::pose_metric_calculators::RotamerBoltzCalculator::rb_jump ( )
inlineprivate

References rb_jump_.

Referenced by init_minmover().

void protocols::pose_metric_calculators::RotamerBoltzCalculator::recompute ( core::pose::Pose const &  this_pose)
overrideprotectedvirtual
void protocols::pose_metric_calculators::RotamerBoltzCalculator::repacking_radius ( core::Real  rad)
inlineprotected

References repacking_radius_.

core::Real protocols::pose_metric_calculators::RotamerBoltzCalculator::repacking_radius ( ) const
inlineprotected

References repacking_radius_.

Referenced by init_task().

core::scoring::ScoreFunctionOP protocols::pose_metric_calculators::RotamerBoltzCalculator::scorefxn ( ) const
inlineprotected

References scorefxn_.

Referenced by computeBoltzWeight_lazy(), and init_minmover().

void protocols::pose_metric_calculators::RotamerBoltzCalculator::set_energy_landscape_evaluator ( protocols::toolbox::EnergyLandscapeEvaluatorCOP  evaluator)
void protocols::pose_metric_calculators::RotamerBoltzCalculator::set_lazy ( bool const  lazy)
void protocols::pose_metric_calculators::RotamerBoltzCalculator::set_residue_selector ( core::select::residue_selector::ResidueSelectorCOP  selector)
void protocols::pose_metric_calculators::RotamerBoltzCalculator::set_scorefxn ( core::scoring::ScoreFunctionCOP  scorefxn)

References scorefxn_.

void protocols::pose_metric_calculators::RotamerBoltzCalculator::temperature ( core::Real  temp)
inlineprotected
Note
This function returns an uninitialized filter; this should probably not be used.

References temperature_.

core::Real protocols::pose_metric_calculators::RotamerBoltzCalculator::temperature ( ) const
inlineprotected

References temperature_.

Referenced by computeBoltzSum().

Member Data Documentation

utility::vector1< core::Real > protocols::pose_metric_calculators::RotamerBoltzCalculator::all_boltz_
private

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

protocols::toolbox::EnergyLandscapeEvaluatorCOP protocols::pose_metric_calculators::RotamerBoltzCalculator::evaluator_
private

computes probability from scores of rotamers

Referenced by compute_boltz_weight_packrotamers(), and set_energy_landscape_evaluator().

bool protocols::pose_metric_calculators::RotamerBoltzCalculator::lazy_
private

Referenced by computeBoltzWeight(), and set_lazy().

RotamerProbabilities protocols::pose_metric_calculators::RotamerBoltzCalculator::probabilities_
private

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

core::Real protocols::pose_metric_calculators::RotamerBoltzCalculator::rb_jump_
private

Referenced by rb_jump().

core::Real protocols::pose_metric_calculators::RotamerBoltzCalculator::repacking_radius_
private

Referenced by repacking_radius().

core::pack::rotamer_set::RotamerSetOP protocols::pose_metric_calculators::RotamerBoltzCalculator::rotset_
private
core::scoring::ScoreFunctionOP protocols::pose_metric_calculators::RotamerBoltzCalculator::scorefxn_
private
core::select::residue_selector::ResidueSelectorCOP protocols::pose_metric_calculators::RotamerBoltzCalculator::selector_
private

selects residues to compute rotamer boltz on

Referenced by computeAllBoltz(), and set_residue_selector().

core::Real protocols::pose_metric_calculators::RotamerBoltzCalculator::temperature_
private

Referenced by temperature().


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