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:

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< AtomID >	atoms_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

typedef core::id::AtomID protocols::match::output::DownstreamRMSEvaluator::AtomID

typedef core::Size protocols::match::output::DownstreamRMSEvaluator::Size

typedef core::Vector protocols::match::output::DownstreamRMSEvaluator::Vector

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

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

References atoms_to_compare_, ds_builders_, and n_geometric_constraints_.

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

)

References ds_builders_, and n_geometric_constraints_.

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

Referenced by score(), set_downstream_builder(), and set_n_geometric_constraints().

core::pose::PoseCOP protocols::match::output::DownstreamRMSEvaluator::dspose_

private

Referenced by set_downstream_pose().

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

private

Referenced by score(), and set_n_geometric_constraints().

---

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

• src/protocols/match/output/DownstreamRMSEvaluator.hh
• src/protocols/match/output/DownstreamRMSEvaluator.cc