A class for summarizing the result of an MPI-mode job run with the SimpleCycpepPredictApplication. More...

#include <HierarchicalHybridJD_JobResultsSummary.hh>

Inheritance diagram for protocols::cyclic_peptide_predict::HierarchicalHybridJD_JobResultsSummary:

Public Member Functions
	HierarchicalHybridJD_JobResultsSummary ()=default
	Constructor. More...

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

	HierarchicalHybridJD_JobResultsSummary (int const originating_node_MPI_rank, core::Size const jobindex_on_originating_node, core::Real const &pose_energy, core::Real const &rmsd, core::Size const hbonds, core::Size const cis_peptide_bonds)
	Constructor with options. More...

HierarchicalHybridJD_ResultsSummaryBaseOP	clone () const override
	Clone operator: make a copy of this object and return an OP to the copy. More...

core::Real const &	pose_energy () const
	-------—— Getters -------------------------—— More...

core::Real const &	rmsd () const
	Get the RMSD of the pose generated by this job to native. More...

core::Size	hbonds () const
	Get the number of hbonds of the pose generated by this job. More...

core::Size	cis_peptide_bonds () const
	Get the number of cis-peptide bonds of the pose generated by this job. More...

void	show (std::ostream &out) const
	Print a summary of this object to a stream. More...

void	set_pose_energy (core::Real const &val)
	-------—— Setters -------------------------—— More...

void	set_rmsd (core::Real const &val)
	Set the RMSD of the pose generated by this job to native. More...

void	set_hbonds (core::Size const val)
	Set the number of hbonds of the pose generated by this job. More...

void	set_cis_peptide_bonds (core::Size const val)
	Set the number of cis-peptide bonds of the pose generated by this job. 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	pose_energy_ = 0.0
	The energy of the resulting pose. More...

core::Real	rmsd_ = 0.0
	The rmsd of this pose to native. More...

core::Size	hbonds_ = 0
	Number of hydrogen bonds. More...

core::Size	cis_peptide_bonds_ = 0
	Number of cis-peptide bonds. More...

Detailed Description

A class for summarizing the result of an MPI-mode job run with the SimpleCycpepPredictApplication.

Author: Vikram K. Mulligan, Baker laboratory (vmull.nosp@m.ig@u.nosp@m.w.edu)

Constructor & Destructor Documentation

protocols::cyclic_peptide_predict::HierarchicalHybridJD_JobResultsSummary::HierarchicalHybridJD_JobResultsSummary ( )

default

Constructor.

protocols::cyclic_peptide_predict::HierarchicalHybridJD_JobResultsSummary::HierarchicalHybridJD_JobResultsSummary ( HierarchicalHybridJD_JobResultsSummary const & )

default

Copy constructor.

protocols::cyclic_peptide_predict::HierarchicalHybridJD_JobResultsSummary::HierarchicalHybridJD_JobResultsSummary	(	int const	originating_node_MPI_rank,
		core::Size const	jobindex_on_originating_node,
		core::Real const &	pose_energy,
		core::Real const &	rmsd,
		core::Size const	hbonds,
		core::Size const	cis_peptide_bonds
	)

Constructor with options.

Member Function Documentation

core::Size protocols::cyclic_peptide_predict::HierarchicalHybridJD_JobResultsSummary::cis_peptide_bonds ( ) const

inline

Get the number of cis-peptide bonds of the pose generated by this job.

References cis_peptide_bonds_.

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

overridevirtual

Clone operator: make a copy of this object and return an OP to the copy.

Implements protocols::cyclic_peptide_predict::HierarchicalHybridJD_ResultsSummaryBase.

core::Size protocols::cyclic_peptide_predict::HierarchicalHybridJD_JobResultsSummary::hbonds ( ) const

inline

Get the number of hbonds of the pose generated by this job.

References hbonds_.

core::Real const& protocols::cyclic_peptide_predict::HierarchicalHybridJD_JobResultsSummary::pose_energy ( ) const

inline

-------—— Getters -------------------------——

Get the energy of the pose generated by this job.

References pose_energy_.

core::Real const& protocols::cyclic_peptide_predict::HierarchicalHybridJD_JobResultsSummary::rmsd ( ) const

inline

Get the RMSD of the pose generated by this job to native.

References rmsd_.

void protocols::cyclic_peptide_predict::HierarchicalHybridJD_JobResultsSummary::set_cis_peptide_bonds ( core::Size const val )

Set the number of cis-peptide bonds of the pose generated by this job.

References cis_peptide_bonds_, and protocols::hybridization::val.

void protocols::cyclic_peptide_predict::HierarchicalHybridJD_JobResultsSummary::set_hbonds ( core::Size const val )

Set the number of hbonds of the pose generated by this job.

References hbonds_, and protocols::hybridization::val.

void protocols::cyclic_peptide_predict::HierarchicalHybridJD_JobResultsSummary::set_pose_energy ( core::Real const & val )

-------—— Setters -------------------------——

Set the energy of the pose generated by this job.

References pose_energy_, and protocols::hybridization::val.

void protocols::cyclic_peptide_predict::HierarchicalHybridJD_JobResultsSummary::set_rmsd ( core::Real const & val )

Set the RMSD of the pose generated by this job to native.

References rmsd_, and protocols::hybridization::val.

void protocols::cyclic_peptide_predict::HierarchicalHybridJD_JobResultsSummary::show ( std::ostream & out ) const

Print a summary of this object to a stream.

References cis_peptide_bonds_, hbonds_, protocols::cyclic_peptide_predict::HierarchicalHybridJD_ResultsSummaryBase::jobindex_on_originating_node(), protocols::cyclic_peptide_predict::HierarchicalHybridJD_ResultsSummaryBase::MPI_ranks_handling_message(), protocols::cyclic_peptide_predict::HierarchicalHybridJD_ResultsSummaryBase::originating_node_MPI_rank(), pose_energy_, and rmsd_.

Member Data Documentation

core::Size protocols::cyclic_peptide_predict::HierarchicalHybridJD_JobResultsSummary::cis_peptide_bonds_ = 0

private

Number of cis-peptide bonds.

Referenced by cis_peptide_bonds(), set_cis_peptide_bonds(), and show().

core::Size protocols::cyclic_peptide_predict::HierarchicalHybridJD_JobResultsSummary::hbonds_ = 0

private

Number of hydrogen bonds.

Referenced by hbonds(), set_hbonds(), and show().

core::Real protocols::cyclic_peptide_predict::HierarchicalHybridJD_JobResultsSummary::pose_energy_ = 0.0

private

The energy of the resulting pose.

-------—— Data -------------------------—— –— When you add new data to this class, -—— –— you must update the options constructor -—

Referenced by pose_energy(), set_pose_energy(), and show().

core::Real protocols::cyclic_peptide_predict::HierarchicalHybridJD_JobResultsSummary::rmsd_ = 0.0

private

The rmsd of this pose to native.

Referenced by rmsd(), set_rmsd(), and show().

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

src/protocols/cyclic_peptide_predict/HierarchicalHybridJD_JobResultsSummary.hh
src/protocols/cyclic_peptide_predict/HierarchicalHybridJD_JobResultsSummary.cc

Public Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation