protocols::toolbox::pose_metric_calculators::NumberHBondsCalculator Class Reference

#include <NumberHBondsCalculator.hh>

Public Member Functions
	NumberHBondsCalculator ()
	NumberHBondsCalculator (std::set< core::Size > special_region)
core::pose::metrics::PoseMetricCalculatorOP	clone () const
Public Member Functions inherited from core::pose::metrics::EnergyDependentCalculator
	EnergyDependentCalculator ()
void	notify_energy_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)
	PoseMetricCalculator ()
virtual void	notify_structure_change ()

Static Public Member Functions
static core::Real	sum_Hbond_terms (core::scoring::EnergyMap const &emap)

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)
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
core::scoring::hbonds::HBondDatabaseCOP	hb_database
core::Size	all_Hbonds_
core::Size	special_region_Hbonds_
core::id::AtomID_Map< core::Size >	atom_Hbonds_
utility::vector1< core::Size >	residue_Hbonds_
utility::vector1< core::Real >	ref_residue_total_energies_
std::set< core::Size >	special_region_

Constructor & Destructor Documentation

protocols::toolbox::pose_metric_calculators::NumberHBondsCalculator::NumberHBondsCalculator

(

)

References scoring.

Referenced by clone().

protocols::toolbox::pose_metric_calculators::NumberHBondsCalculator::NumberHBondsCalculator

(

std::set< core::Size >

special_region

)

References scoring.

Member Function Documentation

core::pose::metrics::PoseMetricCalculatorOP protocols::toolbox::pose_metric_calculators::NumberHBondsCalculator::clone ( ) const

virtual

Implements core::pose::metrics::EnergyDependentCalculator.

References NumberHBondsCalculator().

void protocols::toolbox::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

References core::pose::Pose::energies(), core::scoring::Energies::energy_graph(), hb_database, core::scoring::hbonds::HBondSet::nhbonds(), core::pose::Pose::residue(), residue_Hbonds_, special_region_, special_region_Hbonds_, and core::scoring::Energies::tenA_neighbor_graph().

Referenced by recompute().

void protocols::toolbox::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(), special_region_, core::pose::Pose::total_residue(), and total_score.

Referenced by recompute().

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

protectedvirtual

Implements core::pose::metrics::EnergyDependentCalculator.

References all_Hbonds_, atom_Hbonds_, basic::check_cast(), basic::Error(), residue_Hbonds_, special_region_Hbonds_, and utility_exit.

std::string protocols::toolbox::pose_metric_calculators::NumberHBondsCalculator::print ( std::string const &  key ) const

protectedvirtual

Implements core::pose::metrics::EnergyDependentCalculator.

References all_Hbonds_, basic::Error(), residue_Hbonds_, special_region_Hbonds_, utility::to_string(), and utility_exit.

void protocols::toolbox::pose_metric_calculators::NumberHBondsCalculator::recompute ( core::pose::Pose const &  this_pose )

protectedvirtual

Implements core::pose::metrics::EnergyDependentCalculator.

References all_Hbonds_, at(), atom_Hbonds_, core::conformation::Residue::atom_type(), core::chemical::ResidueType::attached_H_begin(), core::chemical::ResidueType::attached_H_end(), compute_Hbonds_for_residue(), determine_res_to_recompute(), core::chemical::AtomType::is_acceptor(), core::chemical::AtomType::is_donor(), core::conformation::Residue::nheavyatoms(), core::pose::Pose::residue(), residue_Hbonds_, runtime_assert, core::id::AtomID_Map< T >::set(), core::pose::Pose::total_residue(), and core::conformation::Residue::type().

core::Real protocols::toolbox::pose_metric_calculators::NumberHBondsCalculator::sum_Hbond_terms ( core::scoring::EnergyMap const &  emap )

static

References hbond_bb_sc, hbond_lr_bb, hbond_sc, and hbond_sr_bb.

Member Data Documentation

core::Size protocols::toolbox::pose_metric_calculators::NumberHBondsCalculator::all_Hbonds_

private

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

core::id::AtomID_Map< core::Size > protocols::toolbox::pose_metric_calculators::NumberHBondsCalculator::atom_Hbonds_

private

Referenced by determine_res_to_recompute(), lookup(), and recompute().

core::scoring::hbonds::HBondDatabaseCOP protocols::toolbox::pose_metric_calculators::NumberHBondsCalculator::hb_database

private

Referenced by compute_Hbonds_for_residue().

utility::vector1< core::Real > protocols::toolbox::pose_metric_calculators::NumberHBondsCalculator::ref_residue_total_energies_

private

Referenced by determine_res_to_recompute().

utility::vector1< core::Size > protocols::toolbox::pose_metric_calculators::NumberHBondsCalculator::residue_Hbonds_

private

Referenced by compute_Hbonds_for_residue(), determine_res_to_recompute(), lookup(), print(), and recompute().

std::set< core::Size > protocols::toolbox::pose_metric_calculators::NumberHBondsCalculator::special_region_

private

Referenced by compute_Hbonds_for_residue(), and determine_res_to_recompute().

core::Size protocols::toolbox::pose_metric_calculators::NumberHBondsCalculator::special_region_Hbonds_

private

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

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

• symlinks/rosetta/src/protocols/toolbox/pose_metric_calculators/NumberHBondsCalculator.hh
• symlinks/rosetta/src/protocols/toolbox/pose_metric_calculators/NumberHBondsCalculator.cc