A class for passing data to the trie-vs-trie calculation for hydrogen bonds, without having to cache it in mutable data in the HBondEnergy method or whatnot. More...

#include <HBondsTrieVsTrieCachedDataContainer.hh>

Inheritance diagram for core::scoring::hbonds::hbtrie::HBondsTrieVsTrieCachedDataContainer:

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Public Member Functions
	HBondsTrieVsTrieCachedDataContainer ()=delete
	Default constructor. More...

	HBondsTrieVsTrieCachedDataContainer (core::scoring::EnergyMap const &setting)
	Weights constructor. More...

	HBondsTrieVsTrieCachedDataContainer (HBondsTrieVsTrieCachedDataContainer const &src)
	Copy constructor. More...

	~HBondsTrieVsTrieCachedDataContainer () override
	Destructor. More...

core::scoring::trie::TrieVsTrieCachedDataContainerBaseOP	clone () const override
	Clone operation: make a copy of this object, and return an owning pointer to the copy. More...

void	set_rotamer_seq_sep (signed long const setting)
	Set the rotamer sequence separation. More...

void	set_res1 (core::Size const setting)
	Set residue 1. More...

void	set_res2 (core::Size const setting)
	Set residue 2. More...

void	set_res1_nb (core::Size const setting)
	Set residue 1_nb. More...

void	set_res2_nb (core::Size const setting)
	Set residue 2_nb. More...

core::scoring::EnergyMap const &	weights () const
	Get the weights vector. More...

signed long	rotamer_seq_sep () const
	Get the rotamer sequence separation. More...

core::Size	res1 () const
	Get residue 1. More...

core::Size	res2 () const
	Get residue 2. More...

core::Size	res1_nb () const
	Get residue 1_nb. More...

core::Size	res2_nb () const
	Get residue 2_nb. More...

Public Member Functions inherited from core::scoring::trie::TrieVsTrieCachedDataContainerBase
	TrieVsTrieCachedDataContainerBase ()
	Default constructor. More...

	TrieVsTrieCachedDataContainerBase (TrieVsTrieCachedDataContainerBase const &src)
	Copy constructor. More...

	~TrieVsTrieCachedDataContainerBase () override
	Destructor. More...

Private Attributes
core::scoring::EnergyMap const *	weights_ = nullptr

signed long	rotamer_seq_sep_ = 0

core::Size	res1_ = 0

core::Size	res2_ = 0

core::Size	res1_nb_ = 0

core::Size	res2_nb_ = 0

Detailed Description

A class for passing data to the trie-vs-trie calculation for hydrogen bonds, without having to cache it in mutable data in the HBondEnergy method or whatnot.

The EnergyMap passed to this object is stored by raw pointer. THIS OBJECT DOES NOT OWN THE ENERGY MAP. Calling code must guarantee that the EnergyMap continues to exist until this object is destroyed. (This is unfortunately needed for speed.)

Author: Vikram K. Mulligan (vmull.nosp@m.igan.nosp@m.@flat.nosp@m.iron.nosp@m.insti.nosp@m.tute.nosp@m..org)

Constructor & Destructor Documentation

core::scoring::hbonds::hbtrie::HBondsTrieVsTrieCachedDataContainer::HBondsTrieVsTrieCachedDataContainer ( )

delete

Default constructor.

core::scoring::hbonds::hbtrie::HBondsTrieVsTrieCachedDataContainer::HBondsTrieVsTrieCachedDataContainer ( core::scoring::EnergyMap const & setting )

inline

Weights constructor.

core::scoring::hbonds::hbtrie::HBondsTrieVsTrieCachedDataContainer::HBondsTrieVsTrieCachedDataContainer ( HBondsTrieVsTrieCachedDataContainer const & src )

default

Copy constructor.

Copy constructor. Keep default unless deep copying is needed (and in that case, consider using DeepCopyOPs.)

core::scoring::hbonds::hbtrie::HBondsTrieVsTrieCachedDataContainer::~HBondsTrieVsTrieCachedDataContainer ( )

override

Destructor.

Member Function Documentation

core::scoring::trie::TrieVsTrieCachedDataContainerBaseOP core::scoring::hbonds::hbtrie::HBondsTrieVsTrieCachedDataContainer::clone ( ) const

overridevirtual

Clone operation: make a copy of this object, and return an owning pointer to the copy.

Implements core::scoring::trie::TrieVsTrieCachedDataContainerBase.

core::Size core::scoring::hbonds::hbtrie::HBondsTrieVsTrieCachedDataContainer::res1 ( ) const

inline

Get residue 1.

References res1_.

Referenced by core::scoring::hbonds::HBondEnergy::drawn_out_heavyatom_hydrogenatom_energy().

core::Size core::scoring::hbonds::hbtrie::HBondsTrieVsTrieCachedDataContainer::res1_nb ( ) const

inline

Get residue 1_nb.

References res1_nb_.

Referenced by core::scoring::hbonds::HBondEnergy::drawn_out_heavyatom_hydrogenatom_energy().

core::Size core::scoring::hbonds::hbtrie::HBondsTrieVsTrieCachedDataContainer::res2 ( ) const

inline

Get residue 2.

References res2_.

Referenced by core::scoring::hbonds::HBondEnergy::drawn_out_heavyatom_hydrogenatom_energy().

core::Size core::scoring::hbonds::hbtrie::HBondsTrieVsTrieCachedDataContainer::res2_nb ( ) const

inline

Get residue 2_nb.

References res2_nb_.

Referenced by core::scoring::hbonds::HBondEnergy::drawn_out_heavyatom_hydrogenatom_energy().

signed long core::scoring::hbonds::hbtrie::HBondsTrieVsTrieCachedDataContainer::rotamer_seq_sep ( ) const

inline

Get the rotamer sequence separation.

References rotamer_seq_sep_.

Referenced by core::scoring::hbonds::HBondEnergy::drawn_out_heavyatom_hydrogenatom_energy().

void core::scoring::hbonds::hbtrie::HBondsTrieVsTrieCachedDataContainer::set_res1 ( core::Size const setting )

inline

Set residue 1.

References res1_.

void core::scoring::hbonds::hbtrie::HBondsTrieVsTrieCachedDataContainer::set_res1_nb ( core::Size const setting )

inline

Set residue 1_nb.

References res1_nb_.

void core::scoring::hbonds::hbtrie::HBondsTrieVsTrieCachedDataContainer::set_res2 ( core::Size const setting )

inline

Set residue 2.

References res2_.

void core::scoring::hbonds::hbtrie::HBondsTrieVsTrieCachedDataContainer::set_res2_nb ( core::Size const setting )

inline

Set residue 2_nb.

References res2_nb_.

void core::scoring::hbonds::hbtrie::HBondsTrieVsTrieCachedDataContainer::set_rotamer_seq_sep ( signed long const setting )

inline

Set the rotamer sequence separation.

References rotamer_seq_sep_.

core::scoring::EnergyMap const& core::scoring::hbonds::hbtrie::HBondsTrieVsTrieCachedDataContainer::weights ( ) const

inline

Get the weights vector.

References weights_.

Referenced by core::scoring::hbonds::HBondEnergy::drawn_out_heavyatom_hydrogenatom_energy().

Member Data Documentation

core::Size core::scoring::hbonds::hbtrie::HBondsTrieVsTrieCachedDataContainer::res1_ = 0

private

Referenced by res1(), and set_res1().

core::Size core::scoring::hbonds::hbtrie::HBondsTrieVsTrieCachedDataContainer::res1_nb_ = 0

private

Referenced by res1_nb(), and set_res1_nb().

core::Size core::scoring::hbonds::hbtrie::HBondsTrieVsTrieCachedDataContainer::res2_ = 0

private

Referenced by res2(), and set_res2().

core::Size core::scoring::hbonds::hbtrie::HBondsTrieVsTrieCachedDataContainer::res2_nb_ = 0

private

Referenced by res2_nb(), and set_res2_nb().

signed long core::scoring::hbonds::hbtrie::HBondsTrieVsTrieCachedDataContainer::rotamer_seq_sep_ = 0

private

Referenced by rotamer_seq_sep(), and set_rotamer_seq_sep().

core::scoring::EnergyMap const* core::scoring::hbonds::hbtrie::HBondsTrieVsTrieCachedDataContainer::weights_ = nullptr

private

Referenced by weights().

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

src/core/scoring/hbonds/hbtrie/HBondsTrieVsTrieCachedDataContainer.hh
src/core/scoring/hbonds/hbtrie/HBondsTrieVsTrieCachedDataContainer.cc

Public Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation