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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)
 
void set_cumul_hbonds (bool cumul_hbonds)
 
- 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_
 
bool cumul_hbonds_
 

Constructor & Destructor Documentation

◆ NumberHBondsCalculator() [1/2]

protocols::simple_pose_metric_calculators::NumberHBondsCalculator::NumberHBondsCalculator ( )

◆ NumberHBondsCalculator() [2/2]

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

◆ ~NumberHBondsCalculator()

protocols::simple_pose_metric_calculators::NumberHBondsCalculator::~NumberHBondsCalculator ( )
override

Member Function Documentation

◆ clone()

core::pose::metrics::PoseMetricCalculatorOP protocols::simple_pose_metric_calculators::NumberHBondsCalculator::clone ( ) const
inlineoverridevirtual

◆ compute_Hbonds_for_residue()

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

◆ determine_res_to_recompute()

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().

◆ get_residue_hbonds()

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

References residue_Hbonds_.

◆ get_special_region()

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

References special_region_.

◆ get_total_hbonds()

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

References all_Hbonds_.

◆ lookup()

void protocols::simple_pose_metric_calculators::NumberHBondsCalculator::lookup ( std::string const &  key,
basic::MetricValueBase *  valptr 
) const
overrideprotectedvirtual

◆ print()

std::string protocols::simple_pose_metric_calculators::NumberHBondsCalculator::print ( std::string const &  key) const
overrideprotectedvirtual

◆ recompute()

void protocols::simple_pose_metric_calculators::NumberHBondsCalculator::recompute ( core::pose::Pose const &  this_pose)
overrideprotectedvirtual

◆ set_cumul_hbonds()

void protocols::simple_pose_metric_calculators::NumberHBondsCalculator::set_cumul_hbonds ( bool  cumul_hbonds)
inline

References cumul_hbonds_.

◆ set_generous()

void protocols::simple_pose_metric_calculators::NumberHBondsCalculator::set_generous ( bool  generous)
inline

References use_generous_hbonds_.

◆ set_max_hb_energy()

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

◆ set_special_region()

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

References special_region_.

◆ sum_Hbond_terms()

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

Member Data Documentation

◆ all_Hbonds_

core::Size protocols::simple_pose_metric_calculators::NumberHBondsCalculator::all_Hbonds_
private

◆ atom_Hbonds_

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

◆ cumul_hbonds_

bool protocols::simple_pose_metric_calculators::NumberHBondsCalculator::cumul_hbonds_
private

Referenced by recompute(), and set_cumul_hbonds().

◆ max_hb_energy_

core::Real protocols::simple_pose_metric_calculators::NumberHBondsCalculator::max_hb_energy_
private

Referenced by recompute(), and set_max_hb_energy().

◆ ref_residue_total_energies_

utility::vector1< core::Real > protocols::simple_pose_metric_calculators::NumberHBondsCalculator::ref_residue_total_energies_
private

◆ residue_Hbonds_

utility::vector1< core::Size > protocols::simple_pose_metric_calculators::NumberHBondsCalculator::residue_Hbonds_
private

◆ special_region_

std::set< core::Size > protocols::simple_pose_metric_calculators::NumberHBondsCalculator::special_region_
private

◆ special_region_Hbonds_

core::Size protocols::simple_pose_metric_calculators::NumberHBondsCalculator::special_region_Hbonds_
private

◆ use_generous_hbonds_

bool protocols::simple_pose_metric_calculators::NumberHBondsCalculator::use_generous_hbonds_
private

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