A class for storing information about solvent-exposed surface area and for transmitting it up the MPI hierarchy. More...

#include <HierarchicalHybridJD_SASASummary.hh>

Inheritance diagram for protocols::cyclic_peptide_predict::HierarchicalHybridJD_SASASummary:

[legend]

Public Member Functions
	HierarchicalHybridJD_SASASummary ()=default
	Default constructor. More...

	HierarchicalHybridJD_SASASummary (int const originating_node_MPI_rank, core::Size const jobindex_on_originating_node, core::Real const &sasa, core::Real const &polar_sasa, core::Real const &hydrophobic_sasa)
	Options constructor. More...

	HierarchicalHybridJD_SASASummary (HierarchicalHybridJD_SASASummary const &)=default
	Copy constructor. More...

	~HierarchicalHybridJD_SASASummary () override
	Destructor. More...

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

void	set (core::Real const &sasa, core::Real const &polar_sasa, core::Real const &hydrophobic_sasa)
	Set total sasa, polar sasa, and hydrophobic sasa. More...

core::Real const &	sasa () const
	Get the total solvent-accessible surface area, in square Angstroms. More...

core::Real const &	polar_sasa () const
	Get the polar solvent-accessible surface area, in square Angstroms. More...

core::Real const &	hydrophobic_sasa () const
	Get the hydrophobic solvent-accessible surface area, in square Angstroms. More...

core::Real const &	fraction_polar_sasa () const
	Get the solvent-accessible polar surface area, as a fraction of the total surface area. More...

core::Real const &	fraction_hydrophobic_sasa () const
	Get the solvent-accessible hydrophobic surface area, as a fraction of the total surface area. More...

Public Member Functions inherited from protocols::cyclic_peptide_predict::HierarchicalHybridJD_ResultsSummaryBase
	HierarchicalHybridJD_ResultsSummaryBase ()=default
	Default constructor. More...

	HierarchicalHybridJD_ResultsSummaryBase (HierarchicalHybridJD_ResultsSummaryBase const &)=default
	Copy constructor. More...

	HierarchicalHybridJD_ResultsSummaryBase (int const originating_node_MPI_rank, core::Size const jobindex_on_originating_node)
	Constructor with options. More...

int	originating_node_MPI_rank () const
	-------—— Getters -------------------------—— More...

core::Size	jobindex_on_originating_node () const
	Get the local index of the job on the node on which it was carried out. More...

utility::vector1< int > const &	MPI_ranks_handling_message () const
	Get the list of procs that transmitted this JobResultsSummary. More...

void	set_originating_node_MPI_rank (int const rank)
	-------—— Setters -------------------------—— More...

void	set_jobindex_on_originating_node (core::Size const index)
	Set the local index of the job on the node on which it was carried out. More...

void	add_MPI_rank_handling_message (int const new_proc)
	Add a proc that handled this message to the list of procs that transmitted this JobResultsSummary. More...

Private Attributes
core::Real	sasa_ = 0.0
	The total solvent-accessible surface area, in square Angstroms. More...

core::Real	polar_sasa_ = 0.0
	The total polar solvent-accessible surface area, in square Angstroms. More...

core::Real	hydrophobic_sasa_ = 0.0
	The total hydrophobic solvent-accessible surface area, in square Angstroms. More...

core::Real	fraction_polar_sasa_ = 0.0
	The solvent-accessible polar surface area, as a fraction of the total surface area. More...

core::Real	fraction_hydrophobic_sasa_ = 0.0
	The solvent-accessible hydrophobic surface area, as a fraction of the total surface area. More...

Detailed Description

A class for storing information about solvent-exposed surface area and for transmitting it up the MPI hierarchy.

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

protocols::cyclic_peptide_predict::HierarchicalHybridJD_SASASummary::HierarchicalHybridJD_SASASummary ( )

default

Default constructor.

protocols::cyclic_peptide_predict::HierarchicalHybridJD_SASASummary::HierarchicalHybridJD_SASASummary	(	int const	originating_node_MPI_rank,
		core::Size const	jobindex_on_originating_node,
		core::Real const &	sasa,
		core::Real const &	polar_sasa,
		core::Real const &	hydrophobic_sasa
	)

Options constructor.

References set().

protocols::cyclic_peptide_predict::HierarchicalHybridJD_SASASummary::HierarchicalHybridJD_SASASummary ( HierarchicalHybridJD_SASASummary const & )

default

Copy constructor.

protocols::cyclic_peptide_predict::HierarchicalHybridJD_SASASummary::~HierarchicalHybridJD_SASASummary ( )

override

Destructor.

Member Function Documentation

HierarchicalHybridJD_ResultsSummaryBaseOP protocols::cyclic_peptide_predict::HierarchicalHybridJD_SASASummary::clone ( ) const

overridevirtual

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

Implements protocols::cyclic_peptide_predict::HierarchicalHybridJD_ResultsSummaryBase.

core::Real const& protocols::cyclic_peptide_predict::HierarchicalHybridJD_SASASummary::fraction_hydrophobic_sasa ( ) const

inline

Get the solvent-accessible hydrophobic surface area, as a fraction of the total surface area.

References fraction_hydrophobic_sasa_.

core::Real const& protocols::cyclic_peptide_predict::HierarchicalHybridJD_SASASummary::fraction_polar_sasa ( ) const

inline

Get the solvent-accessible polar surface area, as a fraction of the total surface area.

References fraction_polar_sasa_.

core::Real const& protocols::cyclic_peptide_predict::HierarchicalHybridJD_SASASummary::hydrophobic_sasa ( ) const

inline

Get the hydrophobic solvent-accessible surface area, in square Angstroms.

References hydrophobic_sasa_.

Referenced by set().

core::Real const& protocols::cyclic_peptide_predict::HierarchicalHybridJD_SASASummary::polar_sasa ( ) const

inline

Get the polar solvent-accessible surface area, in square Angstroms.

References polar_sasa_.

Referenced by set().

core::Real const& protocols::cyclic_peptide_predict::HierarchicalHybridJD_SASASummary::sasa ( ) const

inline

Get the total solvent-accessible surface area, in square Angstroms.

References sasa_.

Referenced by set().

void protocols::cyclic_peptide_predict::HierarchicalHybridJD_SASASummary::set	(	core::Real const &	sasa,
		core::Real const &	polar_sasa,
		core::Real const &	hydrophobic_sasa
	)

Set total sasa, polar sasa, and hydrophobic sasa.

Computes fraction_polar_sasa_ and fraction_hydrophobic_sasa_.

References fraction_hydrophobic_sasa_, fraction_polar_sasa_, hydrophobic_sasa(), hydrophobic_sasa_, MIN_SASA, polar_sasa(), polar_sasa_, sasa(), and sasa_.

Referenced by HierarchicalHybridJD_SASASummary().

Member Data Documentation

core::Real protocols::cyclic_peptide_predict::HierarchicalHybridJD_SASASummary::fraction_hydrophobic_sasa_ = 0.0

private

The solvent-accessible hydrophobic surface area, as a fraction of the total surface area.

Referenced by fraction_hydrophobic_sasa(), and set().

core::Real protocols::cyclic_peptide_predict::HierarchicalHybridJD_SASASummary::fraction_polar_sasa_ = 0.0

private

The solvent-accessible polar surface area, as a fraction of the total surface area.

Referenced by fraction_polar_sasa(), and set().

core::Real protocols::cyclic_peptide_predict::HierarchicalHybridJD_SASASummary::hydrophobic_sasa_ = 0.0

private

The total hydrophobic solvent-accessible surface area, in square Angstroms.

Referenced by hydrophobic_sasa(), and set().

core::Real protocols::cyclic_peptide_predict::HierarchicalHybridJD_SASASummary::polar_sasa_ = 0.0

private

The total polar solvent-accessible surface area, in square Angstroms.

Referenced by polar_sasa(), and set().

core::Real protocols::cyclic_peptide_predict::HierarchicalHybridJD_SASASummary::sasa_ = 0.0

private

The total solvent-accessible surface area, in square Angstroms.

Referenced by sasa(), and set().

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

src/protocols/cyclic_peptide_predict/HierarchicalHybridJD_SASASummary.hh
src/protocols/cyclic_peptide_predict/HierarchicalHybridJD_SASASummary.cc

Public Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation