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Public Member Functions | Static Public Member Functions | Protected Member Functions | Private Attributes | List of all members
protocols::simple_pose_metric_calculators::NumberHBondsCalculator Class Reference

#include <NumberHBondsCalculator.hh>

Inheritance diagram for protocols::simple_pose_metric_calculators::NumberHBondsCalculator:
Inheritance graph
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Public Member Functions

 NumberHBondsCalculator ()
 
 NumberHBondsCalculator (bool const generous, std::set< core::Size > special_region=std::set< core::Size >())
 
 ~NumberHBondsCalculator () override
 
core::pose::metrics::PoseMetricCalculatorOP clone () const override
 
void set_generous (bool generous)
 
void set_special_region (std::set< core::Size > selection)
 
core::Size get_total_hbonds ()
 
std::set< core::Sizeget_special_region ()
 
utility::vector1< core::Sizeget_residue_hbonds ()
 
void set_max_hb_energy (core::Real energy)
 
- Public Member Functions inherited from core::pose::metrics::EnergyDependentCalculator
 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
 
- Public Member Functions inherited from core::pose::metrics::PoseMetricCalculator
 PoseMetricCalculator ()
 
virtual void notify_structure_change ()
 

Static Public Member Functions

static core::Real sum_Hbond_terms (core::scoring::EnergyMap const &emap)
 

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
 
void determine_res_to_recompute (core::pose::Pose const &pose, utility::vector1< bool > &res_to_recompute)
 function to figure out which residues to recompute the hydrogen bonds for More...
 
void compute_Hbonds_for_residue (core::pose::Pose const &pose, core::Size i, utility::vector1< bool > const &res_to_recompute, core::scoring::hbonds::HBondSet &hb_set)
 

Private Attributes

bool use_generous_hbonds_
 
std::set< core::Sizespecial_region_
 
core::Size all_Hbonds_
 
core::Size special_region_Hbonds_
 
core::id::AtomID_Map< core::Sizeatom_Hbonds_
 
utility::vector1< core::Sizeresidue_Hbonds_
 
utility::vector1< core::Realref_residue_total_energies_
 
core::Real max_hb_energy_
 

Constructor & Destructor Documentation

protocols::simple_pose_metric_calculators::NumberHBondsCalculator::NumberHBondsCalculator ( )
protocols::simple_pose_metric_calculators::NumberHBondsCalculator::NumberHBondsCalculator ( bool const  generous,
std::set< core::Size special_region = std::set< core::Size >() 
)
protocols::simple_pose_metric_calculators::NumberHBondsCalculator::~NumberHBondsCalculator ( )
override

Member Function Documentation

core::pose::metrics::PoseMetricCalculatorOP protocols::simple_pose_metric_calculators::NumberHBondsCalculator::clone ( ) const
inlineoverridevirtual
void protocols::simple_pose_metric_calculators::NumberHBondsCalculator::compute_Hbonds_for_residue ( core::pose::Pose const &  pose,
core::Size  i,
utility::vector1< bool > const &  res_to_recompute,
core::scoring::hbonds::HBondSet hb_set 
)
protected
void protocols::simple_pose_metric_calculators::NumberHBondsCalculator::determine_res_to_recompute ( core::pose::Pose const &  pose,
utility::vector1< bool > &  res_to_recompute 
)
protected

function to figure out which residues to recompute the hydrogen bonds for

strategy: for each residue, we check whether the internally cached total energies correspond to the energies found in the pose for that residue. If they do, this means that the number of H-bonds hasn't changed.

References atom_Hbonds_, core::id::AtomID_Map< T >::clear(), core::pose::Pose::energies(), ref_residue_total_energies_, residue_Hbonds_, core::scoring::Energies::residue_total_energies(), core::id::AtomID_Map< T >::resize(), core::pose::Pose::size(), special_region_, and core::scoring::total_score.

Referenced by recompute().

utility::vector1< core::Size > protocols::simple_pose_metric_calculators::NumberHBondsCalculator::get_residue_hbonds ( )
inline

References residue_Hbonds_.

std::set< core::Size > protocols::simple_pose_metric_calculators::NumberHBondsCalculator::get_special_region ( )
inline

References special_region_.

core::Size protocols::simple_pose_metric_calculators::NumberHBondsCalculator::get_total_hbonds ( )
inline

References all_Hbonds_.

void protocols::simple_pose_metric_calculators::NumberHBondsCalculator::lookup ( std::string const &  key,
basic::MetricValueBase *  valptr 
) const
overrideprotectedvirtual
std::string protocols::simple_pose_metric_calculators::NumberHBondsCalculator::print ( std::string const &  key) const
overrideprotectedvirtual
void protocols::simple_pose_metric_calculators::NumberHBondsCalculator::recompute ( core::pose::Pose const &  this_pose)
overrideprotectedvirtual
void protocols::simple_pose_metric_calculators::NumberHBondsCalculator::set_generous ( bool  generous)
inline

References use_generous_hbonds_.

void protocols::simple_pose_metric_calculators::NumberHBondsCalculator::set_max_hb_energy ( core::Real  energy)
inline

References max_hb_energy_.

void protocols::simple_pose_metric_calculators::NumberHBondsCalculator::set_special_region ( std::set< core::Size selection)
inline

References special_region_.

core::Real protocols::simple_pose_metric_calculators::NumberHBondsCalculator::sum_Hbond_terms ( core::scoring::EnergyMap const &  emap)
static

Member Data Documentation

core::Size protocols::simple_pose_metric_calculators::NumberHBondsCalculator::all_Hbonds_
private
core::id::AtomID_Map< core::Size > protocols::simple_pose_metric_calculators::NumberHBondsCalculator::atom_Hbonds_
private
core::Real protocols::simple_pose_metric_calculators::NumberHBondsCalculator::max_hb_energy_
private

Referenced by recompute(), and set_max_hb_energy().

utility::vector1< core::Real > protocols::simple_pose_metric_calculators::NumberHBondsCalculator::ref_residue_total_energies_
private
utility::vector1< core::Size > protocols::simple_pose_metric_calculators::NumberHBondsCalculator::residue_Hbonds_
private
std::set< core::Size > protocols::simple_pose_metric_calculators::NumberHBondsCalculator::special_region_
private
core::Size protocols::simple_pose_metric_calculators::NumberHBondsCalculator::special_region_Hbonds_
private
bool protocols::simple_pose_metric_calculators::NumberHBondsCalculator::use_generous_hbonds_
private

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