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core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData Class Reference

Data stored inside a BuriedUnsatPenaltyNode. More...

#include <BuriedUnsatPenaltyGraph.hh>

Inheritance diagram for core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData:
Inheritance graph
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Public Member Functions

 BuriedUnsatPenaltyNodeData ()
 Default constructor. More...
 
 BuriedUnsatPenaltyNodeData (BuriedUnsatPenaltyNodeData const &)=default
 Copy constructor (default). More...
 
 ~BuriedUnsatPenaltyNodeData () override
 Destructor. More...
 
virtual BuriedUnsatPenaltyNodeDataOP clone () const
 Create a copy by owning pointer and return the owning pointer to the copy. More...
 
void residue_position (core::Size const &setting)
 Set the residue position. More...
 
core::Size residue_position () const
 Get the residue position. More...
 
void rotamer_index (core::Size const &setting)
 Set the residue position. More...
 
core::Size rotamer_index () const
 Get the residue position. More...
 
void options (BuriedUnsatPenaltyGraphOptionsCOP options_in)
 Set the options pointer. More...
 
BuriedUnsatPenaltyGraphOptionsCOP options () const
 Get the options. More...
 
void hbond_options (core::scoring::hbonds::HBondOptionsCOP options_in)
 Set the hbonds options pointer. More...
 
core::scoring::hbonds::HBondOptionsCOP hbond_options () const
 Get the options. More...
 
utility::vector1< BuriedUnsatPenaltyGraphHbondDonorAcceptorGroup > & donor_acceptor_groups ()
 Non-const access to the donor/acceptor groups. More...
 
utility::vector1< BuriedUnsatPenaltyGraphHbondDonorAcceptorGroup > const & donor_acceptor_groups () const
 Const access to the donor/acceptor groups. More...
 
std::map< core::Size, core::Size > & group_heavyatom_index_to_group_index ()
 Access the group_heavyatom_index_to_group_index_ map (non-const). More...
 
std::map< core::Size, core::Size > const & group_heavyatom_index_to_group_index () const
 Access the group_heavyatom_index_to_group_index_ map (const). More...
 
utility::vector1< core::Size > & donor_acceptor_groups_intrares_hbonds_donated ()
 Access the donor_acceptor_groups_intrares_hbonds_donated_ vector (non-const). More...
 
utility::vector1< core::Size > const & donor_acceptor_groups_intrares_hbonds_donated () const
 Access the donor_acceptor_groups_intrares_hbonds_donated_ vector (const). More...
 
utility::vector1< core::Size > & donor_acceptor_groups_intrares_hbonds_accepted ()
 Access the donor_acceptor_groups_intrares_hbonds_accepted_ vector (non-const). More...
 
utility::vector1< core::Size > const & donor_acceptor_groups_intrares_hbonds_accepted () const
 Access the donor_acceptor_groups_intrares_hbonds_accepted_ vector (const). More...
 
utility::vector1< core::Size > & donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_donated ()
 Access the donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_donated_ vector (non-const). More...
 
utility::vector1< core::Size > const & donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_donated () const
 Access the donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_donated_ vector (const). More...
 
utility::vector1< core::Size > & donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_accepted ()
 Access the donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_accepted_ vector (non-const). More...
 
utility::vector1< core::Size > const & donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_accepted () const
 Access the donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_accepted_ vector (const). More...
 

Private Attributes

core::Size residue_position_
 The residue index (in the pose) of the residue represented by this node. More...
 
core::Size rotamer_index_
 The rotmaer index represented by this node. Will always be 1 if this is a non-packable position. More...
 
utility::vector1< BuriedUnsatPenaltyGraphHbondDonorAcceptorGroupdonor_acceptor_groups_
 The donor and acceptor groups in the residue. More...
 
std::map< core::Size, core::Sizegroup_heavyatom_index_to_group_index_
 Given the group heavyatom index (atom numbering for the residue), get the group index (in the node). More...
 
utility::vector1< core::Sizedonor_acceptor_groups_intrares_hbonds_donated_
 The base count for the number of intraresidue hydrogen bonds for which each donor/acceptor group is a DONOR. More...
 
utility::vector1< core::Sizedonor_acceptor_groups_intrares_hbonds_accepted_
 The base count for the number of intraresidue hydrogen bonds for which each donor/acceptor group is an ACCEPTOR. More...
 
utility::vector1< core::Sizedonor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_donated_
 The base count for the number of interresidue hydrogen bonds to symmetric copies of this residue for which each donor/acceptor group is a DONOR. More...
 
utility::vector1< core::Sizedonor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_accepted_
 The base count for the number of interresidue hydrogen bonds to symmetric copies of this residue for which each donor/acceptor group is an ACCEPTOR. More...
 
BuriedUnsatPenaltyGraphOptionsCOP options_
 A const owning pointer to an options container, containing settings for the BuriedUnsatPenaltyGraph. More...
 
core::scoring::hbonds::HBondOptionsCOP hbond_options_
 A const owning pointer to an options container for hydrogen bond calculations. More...
 

Friends

class ::BuriedUnsatPenaltyGraphTests
 
class ::BuriedUnsatPenaltyGraphSymmetricTests
 
class ::BuriedUnsatPenaltyTests
 
class ::BuriedUnsatPenaltySymmetricTests
 

Detailed Description

Data stored inside a BuriedUnsatPenaltyNode.

This is a separate class so that nodes can rapidly be "copied", just by changing the stored pointer to the data object.

Constructor & Destructor Documentation

◆ BuriedUnsatPenaltyNodeData() [1/2]

core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::BuriedUnsatPenaltyNodeData ( )

Default constructor.

◆ BuriedUnsatPenaltyNodeData() [2/2]

core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::BuriedUnsatPenaltyNodeData ( BuriedUnsatPenaltyNodeData const &  )
default

Copy constructor (default).

◆ ~BuriedUnsatPenaltyNodeData()

core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::~BuriedUnsatPenaltyNodeData ( )
override

Destructor.

Member Function Documentation

◆ clone()

BuriedUnsatPenaltyNodeDataOP core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::clone ( ) const
virtual

Create a copy by owning pointer and return the owning pointer to the copy.

◆ donor_acceptor_groups() [1/2]

utility::vector1< BuriedUnsatPenaltyGraphHbondDonorAcceptorGroup >& core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::donor_acceptor_groups ( )
inline

Non-const access to the donor/acceptor groups.

References donor_acceptor_groups_.

◆ donor_acceptor_groups() [2/2]

utility::vector1< BuriedUnsatPenaltyGraphHbondDonorAcceptorGroup > const& core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::donor_acceptor_groups ( ) const
inline

Const access to the donor/acceptor groups.

References donor_acceptor_groups_.

◆ donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_accepted() [1/2]

utility::vector1< core::Size >& core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_accepted ( )
inline

Access the donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_accepted_ vector (non-const).

References donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_accepted_.

◆ donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_accepted() [2/2]

utility::vector1< core::Size > const& core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_accepted ( ) const
inline

Access the donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_accepted_ vector (const).

References donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_accepted_.

◆ donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_donated() [1/2]

utility::vector1< core::Size >& core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_donated ( )
inline

Access the donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_donated_ vector (non-const).

References donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_donated_.

◆ donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_donated() [2/2]

utility::vector1< core::Size > const& core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_donated ( ) const
inline

Access the donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_donated_ vector (const).

References donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_donated_.

◆ donor_acceptor_groups_intrares_hbonds_accepted() [1/2]

utility::vector1< core::Size >& core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::donor_acceptor_groups_intrares_hbonds_accepted ( )
inline

Access the donor_acceptor_groups_intrares_hbonds_accepted_ vector (non-const).

References donor_acceptor_groups_intrares_hbonds_accepted_.

◆ donor_acceptor_groups_intrares_hbonds_accepted() [2/2]

utility::vector1< core::Size > const& core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::donor_acceptor_groups_intrares_hbonds_accepted ( ) const
inline

Access the donor_acceptor_groups_intrares_hbonds_accepted_ vector (const).

References donor_acceptor_groups_intrares_hbonds_accepted_.

◆ donor_acceptor_groups_intrares_hbonds_donated() [1/2]

utility::vector1< core::Size >& core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::donor_acceptor_groups_intrares_hbonds_donated ( )
inline

Access the donor_acceptor_groups_intrares_hbonds_donated_ vector (non-const).

References donor_acceptor_groups_intrares_hbonds_donated_.

◆ donor_acceptor_groups_intrares_hbonds_donated() [2/2]

utility::vector1< core::Size > const& core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::donor_acceptor_groups_intrares_hbonds_donated ( ) const
inline

Access the donor_acceptor_groups_intrares_hbonds_donated_ vector (const).

References donor_acceptor_groups_intrares_hbonds_donated_.

◆ group_heavyatom_index_to_group_index() [1/2]

std::map< core::Size, core::Size >& core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::group_heavyatom_index_to_group_index ( )
inline

Access the group_heavyatom_index_to_group_index_ map (non-const).

References group_heavyatom_index_to_group_index_.

◆ group_heavyatom_index_to_group_index() [2/2]

std::map< core::Size, core::Size > const& core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::group_heavyatom_index_to_group_index ( ) const
inline

Access the group_heavyatom_index_to_group_index_ map (const).

References group_heavyatom_index_to_group_index_.

◆ hbond_options() [1/2]

core::scoring::hbonds::HBondOptionsCOP core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::hbond_options ( ) const
inline

Get the options.

References hbond_options_.

◆ hbond_options() [2/2]

void core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::hbond_options ( core::scoring::hbonds::HBondOptionsCOP  options_in)

Set the hbonds options pointer.

This copies the input pointer; it doesn't clone the object.

References hbond_options_.

◆ options() [1/2]

BuriedUnsatPenaltyGraphOptionsCOP core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::options ( ) const
inline

Get the options.

References options_.

◆ options() [2/2]

void core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::options ( BuriedUnsatPenaltyGraphOptionsCOP  options_in)

Set the options pointer.

This copies the input pointer; it doesn't clone the object.

References options_.

◆ residue_position() [1/2]

core::Size core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::residue_position ( ) const
inline

Get the residue position.

References residue_position_.

◆ residue_position() [2/2]

void core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::residue_position ( core::Size const &  setting)

Set the residue position.

References residue_position_.

◆ rotamer_index() [1/2]

core::Size core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::rotamer_index ( ) const
inline

Get the residue position.

References rotamer_index_.

◆ rotamer_index() [2/2]

void core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::rotamer_index ( core::Size const &  setting)

Set the residue position.

References rotamer_index_.

Friends And Related Function Documentation

◆ ::BuriedUnsatPenaltyGraphSymmetricTests

friend class ::BuriedUnsatPenaltyGraphSymmetricTests
friend

◆ ::BuriedUnsatPenaltyGraphTests

friend class ::BuriedUnsatPenaltyGraphTests
friend

◆ ::BuriedUnsatPenaltySymmetricTests

friend class ::BuriedUnsatPenaltySymmetricTests
friend

◆ ::BuriedUnsatPenaltyTests

friend class ::BuriedUnsatPenaltyTests
friend

Member Data Documentation

◆ donor_acceptor_groups_

utility::vector1< BuriedUnsatPenaltyGraphHbondDonorAcceptorGroup > core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::donor_acceptor_groups_
private

The donor and acceptor groups in the residue.

Referenced by donor_acceptor_groups().

◆ donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_accepted_

utility::vector1< core::Size > core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_accepted_
private

The base count for the number of interresidue hydrogen bonds to symmetric copies of this residue for which each donor/acceptor group is an ACCEPTOR.

Referenced by donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_accepted().

◆ donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_donated_

utility::vector1< core::Size > core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_donated_
private

The base count for the number of interresidue hydrogen bonds to symmetric copies of this residue for which each donor/acceptor group is a DONOR.

Referenced by donor_acceptor_groups_equivalent_res_symmetry_copy_hbonds_donated().

◆ donor_acceptor_groups_intrares_hbonds_accepted_

utility::vector1< core::Size > core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::donor_acceptor_groups_intrares_hbonds_accepted_
private

The base count for the number of intraresidue hydrogen bonds for which each donor/acceptor group is an ACCEPTOR.

Referenced by donor_acceptor_groups_intrares_hbonds_accepted().

◆ donor_acceptor_groups_intrares_hbonds_donated_

utility::vector1< core::Size > core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::donor_acceptor_groups_intrares_hbonds_donated_
private

The base count for the number of intraresidue hydrogen bonds for which each donor/acceptor group is a DONOR.

Referenced by donor_acceptor_groups_intrares_hbonds_donated().

◆ group_heavyatom_index_to_group_index_

std::map< core::Size, core::Size > core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::group_heavyatom_index_to_group_index_
private

Given the group heavyatom index (atom numbering for the residue), get the group index (in the node).

Referenced by group_heavyatom_index_to_group_index().

◆ hbond_options_

core::scoring::hbonds::HBondOptionsCOP core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::hbond_options_
private

A const owning pointer to an options container for hydrogen bond calculations.

Referenced by hbond_options().

◆ options_

BuriedUnsatPenaltyGraphOptionsCOP core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::options_
private

A const owning pointer to an options container, containing settings for the BuriedUnsatPenaltyGraph.

Referenced by options().

◆ residue_position_

core::Size core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::residue_position_
private

The residue index (in the pose) of the residue represented by this node.

Referenced by residue_position().

◆ rotamer_index_

core::Size core::pack::guidance_scoreterms::buried_unsat_penalty::graph::BuriedUnsatPenaltyNodeData::rotamer_index_
private

The rotmaer index represented by this node. Will always be 1 if this is a non-packable position.

Referenced by rotamer_index().


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