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protocols::cyclic_peptide_predict::HierarchicalHybridJD_SASASummary Class Reference

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:
Inheritance graph
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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: