core::pose::metrics::simple_calculators::InterfaceDeltaEnergeticsCalculator Class Reference

#include <InterfaceDeltaEnergeticsCalculator.hh>

Inheritance diagram for core::pose::metrics::simple_calculators::InterfaceDeltaEnergeticsCalculator:

Collaboration diagram for core::pose::metrics::simple_calculators::InterfaceDeltaEnergeticsCalculator:

Public Member Functions
	InterfaceDeltaEnergeticsCalculator (std::string const &NameOfInterfaceNeighborDefinitionCalculator)
	InterfaceDeltaEnergeticsCalculator (std::string const &NameOfInterfaceNeighborDefinitionCalculator, utility::vector1< core::scoring::ScoreType > const &score_types_to_ignore)
	InterfaceDeltaEnergeticsCalculator (core::Size const chain1_number, core::Size const chain2_number)
	InterfaceDeltaEnergeticsCalculator (char const chain1_letter, char const chain2_letter)
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 ()

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)

Private Attributes
std::string	name_of_InterfaceNeighborDefinitionCalculator_
utility::vector1 < core::scoring::ScoreType >	score_types_to_ignore_
core::scoring::EnergyMap	delta_energies_unweighted_
core::scoring::EnergyMap	weights_
core::Real	weighted_total_

Detailed Description

Definition at line 36 of file InterfaceDeltaEnergeticsCalculator.hh.

Constructor & Destructor Documentation

core::pose::metrics::simple_calculators::InterfaceDeltaEnergeticsCalculator::InterfaceDeltaEnergeticsCalculator

(

std::string const &

NameOfInterfaceNeighborDefinitionCalculator)

Definition at line 51 of file InterfaceDeltaEnergeticsCalculator.cc.

References core::pose::metrics::CalculatorFactory::Instance(), and name_of_InterfaceNeighborDefinitionCalculator_.

core::pose::metrics::simple_calculators::InterfaceDeltaEnergeticsCalculator::InterfaceDeltaEnergeticsCalculator	(	std::string const &	NameOfInterfaceNeighborDefinitionCalculator,
		utility::vector1< core::scoring::ScoreType > const &	score_types_to_ignore
	)

Definition at line 63 of file InterfaceDeltaEnergeticsCalculator.cc.

References core::pose::metrics::CalculatorFactory::Instance(), name_of_InterfaceNeighborDefinitionCalculator_, and score_types_to_ignore_.

core::pose::metrics::simple_calculators::InterfaceDeltaEnergeticsCalculator::InterfaceDeltaEnergeticsCalculator	(	core::Size const	chain1_number,
		core::Size const	chain2_number
	)

Definition at line 77 of file InterfaceDeltaEnergeticsCalculator.cc.

References core::pose::metrics::CalculatorFactory::Instance(), name_of_InterfaceNeighborDefinitionCalculator_, and core::pose::metrics::CalculatorFactory::register_calculator().

core::pose::metrics::simple_calculators::InterfaceDeltaEnergeticsCalculator::InterfaceDeltaEnergeticsCalculator	(	char const	chain1_letter,
		char const	chain2_letter
	)

Definition at line 93 of file InterfaceDeltaEnergeticsCalculator.cc.

References core::pose::metrics::CalculatorFactory::Instance(), name_of_InterfaceNeighborDefinitionCalculator_, and core::pose::metrics::CalculatorFactory::register_calculator().

Member Function Documentation

core::pose::metrics::PoseMetricCalculatorOP core::pose::metrics::simple_calculators::InterfaceDeltaEnergeticsCalculator::clone ( ) const

inlinevirtual

Implements core::pose::metrics::PoseMetricCalculator.

Definition at line 52 of file InterfaceDeltaEnergeticsCalculator.hh.

References name_of_InterfaceNeighborDefinitionCalculator_, and score_types_to_ignore_.

void core::pose::metrics::simple_calculators::InterfaceDeltaEnergeticsCalculator::lookup ( std::string const &  key, basic::MetricValueBase *  valptr  ) const

protectedvirtual

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

Definition at line 108 of file InterfaceDeltaEnergeticsCalculator.cc.

References delta_energies_unweighted_, core::scoring::ScoreTypeManager::score_type_from_name(), weighted_total_, and weights_.

std::string core::pose::metrics::simple_calculators::InterfaceDeltaEnergeticsCalculator::print ( std::string const &  key) const

protectedvirtual

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

Definition at line 124 of file InterfaceDeltaEnergeticsCalculator.cc.

References delta_energies_unweighted_, core::scoring::ScoreTypeManager::score_type_from_name(), weighted_total_, and weights_.

void core::pose::metrics::simple_calculators::InterfaceDeltaEnergeticsCalculator::recompute ( core::pose::Pose const &  this_pose)

protectedvirtual

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

Definition at line 141 of file InterfaceDeltaEnergeticsCalculator.cc.

References core::scoring::EMapVector::clear(), core::graph::Node::const_upper_edge_list_end(), delta_energies_unweighted_, core::scoring::EMapVector::dot(), core::pose::Pose::energies(), core::scoring::Energies::energy_graph(), core::scoring::EnergyEdge::fill_energy_map(), core::graph::Edge::get_node(), core::graph::Edge::get_second_node_ind(), core::scoring::Energies::long_range_container(), core::pose::Pose::metric(), core::scoring::methods::n_long_range_types, name_of_InterfaceNeighborDefinitionCalculator_, score_types_to_ignore_, weighted_total_, core::scoring::Energies::weights(), and weights_.

Member Data Documentation

core::scoring::EnergyMap core::pose::metrics::simple_calculators::InterfaceDeltaEnergeticsCalculator::delta_energies_unweighted_

private

Definition at line 66 of file InterfaceDeltaEnergeticsCalculator.hh.

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

std::string core::pose::metrics::simple_calculators::InterfaceDeltaEnergeticsCalculator::name_of_InterfaceNeighborDefinitionCalculator_

private

Definition at line 63 of file InterfaceDeltaEnergeticsCalculator.hh.

Referenced by clone(), InterfaceDeltaEnergeticsCalculator(), and recompute().

utility::vector1<core::scoring::ScoreType> core::pose::metrics::simple_calculators::InterfaceDeltaEnergeticsCalculator::score_types_to_ignore_

private

Definition at line 64 of file InterfaceDeltaEnergeticsCalculator.hh.

Referenced by clone(), InterfaceDeltaEnergeticsCalculator(), and recompute().

core::Real core::pose::metrics::simple_calculators::InterfaceDeltaEnergeticsCalculator::weighted_total_

private

Definition at line 68 of file InterfaceDeltaEnergeticsCalculator.hh.

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

core::scoring::EnergyMap core::pose::metrics::simple_calculators::InterfaceDeltaEnergeticsCalculator::weights_

private

Definition at line 67 of file InterfaceDeltaEnergeticsCalculator.hh.

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

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

• src/core/pose/metrics/simple_calculators/InterfaceDeltaEnergeticsCalculator.hh
• src/core/pose/metrics/simple_calculators/InterfaceDeltaEnergeticsCalculator.cc