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protocols::cyclic_peptide_predict::HierarchicalHybridJD_JobResultsSummary Class Reference

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:
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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

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: