Rosetta Protocols  2014.35
Public Member Functions | Protected Member Functions | Private Member Functions | Private Attributes | List of all members
protocols::toolbox::pose_metric_calculators::RotamerBoltzCalculator Class Reference

#include <RotamerBoltzCalculator.hh>

Public Member Functions

 RotamerBoltzCalculator (core::scoring::ScoreFunctionOP scorefxn, core::Real temp, core::Real repacking_radius=6.0)
 
utility::vector1< core::RealcomputeAllBoltz (core::pose::Pose &pose)
 
core::Real computeBoltzWeight (core::pose::Pose &pose, core::Size resi)
 
core::pose::metrics::PoseMetricCalculatorOP clone () const
 
- Public Member Functions inherited from core::pose::metrics::StructureDependentCalculator
 StructureDependentCalculator ()
 
void notify_structure_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)
 

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)
 
core::Real computeBoltzWeight (core::pose::Pose &pose, core::Size resi, protocols::simple_moves::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::simple_moves::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 &pose, core::Size resi)
 
protocols::simple_filters::ScoreTypeFilter stf ()
 
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 ()
 
utility::vector0< intinit_rot_to_pack (core::pack::rotamer_set::RotamerSetsCOP rotamer_sets, core::Size moltenres, core::Size rot_to_fix)
 

Private Attributes

core::Real rb_jump_
 
core::Real repacking_radius_
 
core::scoring::ScoreFunctionOP scorefxn_
 
core::Real temperature_
 
protocols::simple_filters::ScoreTypeFilter
const 
stf_
 
utility::vector1< core::Realall_boltz_
 
core::pack::rotamer_set::RotamerSetOP rotset_
 

Constructor & Destructor Documentation

protocols::toolbox::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::toolbox::pose_metric_calculators::RotamerBoltzCalculator::clone ( ) const
inline
utility::vector1< core::Real > protocols::toolbox::pose_metric_calculators::RotamerBoltzCalculator::computeAllBoltz ( core::pose::Pose pose)
core::Real protocols::toolbox::pose_metric_calculators::RotamerBoltzCalculator::computeBoltzSum ( core::Real  init_score,
utility::vector1< core::Real scores 
)
protected

References score, and temperature().

Referenced by computeBoltzWeight().

core::Real protocols::toolbox::pose_metric_calculators::RotamerBoltzCalculator::computeBoltzWeight ( core::pose::Pose pose,
core::Size  resi 
)
core::Real protocols::toolbox::pose_metric_calculators::RotamerBoltzCalculator::computeBoltzWeight ( core::pose::Pose pose,
core::Size  resi,
protocols::simple_moves::MinMoverOP  min_mover,
core::pack::task::PackerTaskOP  task 
)
protected
protocols::simple_moves::MinMoverOP protocols::toolbox::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::toolbox::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().

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

References rb_jump_.

Referenced by init_minmover().

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

References repacking_radius_.

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

References repacking_radius_.

Referenced by init_task(), and RotamerBoltzCalculator().

core::scoring::ScoreFunctionOP protocols::toolbox::pose_metric_calculators::RotamerBoltzCalculator::scorefxn ( ) const
inlineprotected
protocols::simple_filters::ScoreTypeFilter protocols::toolbox::pose_metric_calculators::RotamerBoltzCalculator::stf ( )
inlineprotected

References stf_.

Referenced by computeBoltzWeight().

void protocols::toolbox::pose_metric_calculators::RotamerBoltzCalculator::temperature ( core::Real  temp)
inlineprotected

References temperature_.

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

Member Data Documentation

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

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

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

Referenced by rb_jump(), and RotamerBoltzCalculator().

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

Referenced by repacking_radius().

core::pack::rotamer_set::RotamerSetOP protocols::toolbox::pose_metric_calculators::RotamerBoltzCalculator::rotset_
private

Referenced by computeBoltzWeight(), and init_task().

core::scoring::ScoreFunctionOP protocols::toolbox::pose_metric_calculators::RotamerBoltzCalculator::scorefxn_
private
protocols::simple_filters::ScoreTypeFilter const protocols::toolbox::pose_metric_calculators::RotamerBoltzCalculator::stf_
private

Referenced by stf().

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

Referenced by temperature().


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