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

#include <NumberHBondsCalculator.hh>

Inheritance diagram for protocols::toolbox::pose_metric_calculators::NumberHBondsCalculator:
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Collaboration diagram for protocols::toolbox::pose_metric_calculators::NumberHBondsCalculator:
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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)
 
- 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

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::Sizeatom_Hbonds_
 
utility::vector1< core::Sizeresidue_Hbonds_
 
utility::vector1< core::Realref_residue_total_energies_
 
std::set< core::Sizespecial_region_
 

Constructor & Destructor Documentation

protocols::toolbox::pose_metric_calculators::NumberHBondsCalculator::NumberHBondsCalculator ( )
inline

Referenced by clone().

protocols::toolbox::pose_metric_calculators::NumberHBondsCalculator::NumberHBondsCalculator ( std::set< core::Size special_region)
inline

Member Function Documentation

core::pose::metrics::PoseMetricCalculatorOP protocols::toolbox::pose_metric_calculators::NumberHBondsCalculator::clone ( ) const
inlinevirtual
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
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 core::pose::Pose::energies(), core::scoring::Energies::residue_total_energies(), core::pose::Pose::total_residue(), and core::scoring::total_score.

void protocols::toolbox::pose_metric_calculators::NumberHBondsCalculator::lookup ( std::string const &  key,
basic::MetricValueBase *  valptr 
) const
protectedvirtual
std::string protocols::toolbox::pose_metric_calculators::NumberHBondsCalculator::print ( std::string const &  key) const
protectedvirtual
void protocols::toolbox::pose_metric_calculators::NumberHBondsCalculator::recompute ( core::pose::Pose const &  this_pose)
protectedvirtual
core::Real protocols::toolbox::pose_metric_calculators::NumberHBondsCalculator::sum_Hbond_terms ( core::scoring::EnergyMap const &  emap)
static

Member Data Documentation

core::Size protocols::toolbox::pose_metric_calculators::NumberHBondsCalculator::all_Hbonds_
private
core::id::AtomID_Map< core::Size > protocols::toolbox::pose_metric_calculators::NumberHBondsCalculator::atom_Hbonds_
private
core::scoring::hbonds::HBondDatabaseCOP protocols::toolbox::pose_metric_calculators::NumberHBondsCalculator::hb_database
private
utility::vector1< core::Real > protocols::toolbox::pose_metric_calculators::NumberHBondsCalculator::ref_residue_total_energies_
private
utility::vector1< core::Size > protocols::toolbox::pose_metric_calculators::NumberHBondsCalculator::residue_Hbonds_
private
std::set< core::Size > protocols::toolbox::pose_metric_calculators::NumberHBondsCalculator::special_region_
private
core::Size protocols::toolbox::pose_metric_calculators::NumberHBondsCalculator::special_region_Hbonds_
private

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