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protocols::match::output::DownstreamRMSEvaluator Class Reference

In the best of all possible worlds, this class would be sufficiently generic such that I could compare RMS for arbitrary subsets of atoms on the downstream partner, but in my first pass implementation, I'm writing while aiming at the RigidLigandBuilder – 1 residue – and I'll compare all heavy atoms. More...

#include <DownstreamRMSEvaluator.hh>

Inheritance diagram for protocols::match::output::DownstreamRMSEvaluator:
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Public Types

typedef core::Size Size
 
typedef core::Vector Vector
 
typedef core::id::AtomID AtomID
 
- Public Types inherited from protocols::match::output::MatchEvaluator
typedef core::Real Real
 

Public Member Functions

 DownstreamRMSEvaluator ()
 
 ~DownstreamRMSEvaluator () override
 
void set_downstream_pose (core::pose::PoseCOP dspose)
 
void set_n_geometric_constraints (core::Size setting)
 
void set_downstream_builder (core::Size which_geom_cst, downstream::DownstreamBuilderCOP ds_builder)
 
Real score (match const &m) const override
 
Real score (match_dspos1 const &m) const override
 Causes a graceful exit. The DownstreamRMSEvaluator is incompatible with the match_dspos1 match definition! More...
 
- Public Member Functions inherited from protocols::match::output::MatchEvaluator
 ~MatchEvaluator () override
 

Private Attributes

core::pose::PoseCOP dspose_
 
core::Size n_geometric_constraints_
 
utility::vector1< AtomIDatoms_to_compare_
 
utility::vector1
< downstream::DownstreamBuilderCOP
ds_builders_
 

Detailed Description

In the best of all possible worlds, this class would be sufficiently generic such that I could compare RMS for arbitrary subsets of atoms on the downstream partner, but in my first pass implementation, I'm writing while aiming at the RigidLigandBuilder – 1 residue – and I'll compare all heavy atoms.

Member Typedef Documentation

Constructor & Destructor Documentation

protocols::match::output::DownstreamRMSEvaluator::DownstreamRMSEvaluator ( )
default
protocols::match::output::DownstreamRMSEvaluator::~DownstreamRMSEvaluator ( )
overridedefault

Member Function Documentation

DownstreamRMSEvaluator::Real protocols::match::output::DownstreamRMSEvaluator::score ( match const &  m) const
overridevirtual
DownstreamRMSEvaluator::Real protocols::match::output::DownstreamRMSEvaluator::score ( match_dspos1 const &  m) const
overridevirtual

Causes a graceful exit. The DownstreamRMSEvaluator is incompatible with the match_dspos1 match definition!

Implements protocols::match::output::MatchEvaluator.

void protocols::match::output::DownstreamRMSEvaluator::set_downstream_builder ( core::Size  which_geom_cst,
downstream::DownstreamBuilderCOP  ds_builder 
)

upstream-only downstream algorithms are handled by having null-pointing downstream builder pointers. The score() method checks that the ds_builder is not null;

References ds_builders_.

void protocols::match::output::DownstreamRMSEvaluator::set_downstream_pose ( core::pose::PoseCOP  dspose)

References atoms_to_compare_, and dspose_.

void protocols::match::output::DownstreamRMSEvaluator::set_n_geometric_constraints ( core::Size  setting)

Member Data Documentation

utility::vector1< AtomID > protocols::match::output::DownstreamRMSEvaluator::atoms_to_compare_
private

Referenced by score(), and set_downstream_pose().

utility::vector1< downstream::DownstreamBuilderCOP > protocols::match::output::DownstreamRMSEvaluator::ds_builders_
private
core::pose::PoseCOP protocols::match::output::DownstreamRMSEvaluator::dspose_
private

Referenced by set_downstream_pose().

core::Size protocols::match::output::DownstreamRMSEvaluator::n_geometric_constraints_
private

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