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>

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 ()

virtual	~DownstreamRMSEvaluator ()

void	set_downstream_pose (core::pose::PoseCOP dspose)

void	set_n_geometric_constraints (Size setting)

void	set_downstream_builder (Size which_geom_cst, downstream::DownstreamBuilderCOP ds_builder)

virtual Real	score (match const &m) const

virtual Real	score (match_dspos1 const &m) const
	Causes a graceful exit. The DownstreamRMSEvaluator is incompatible with the match_dspos1 match definition! More...

Public Member Functions inherited from protocols::match::output::MatchEvaluator
virtual	~MatchEvaluator ()

Private Attributes
core::pose::PoseCOP	dspose_

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 ( )

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

virtual

Member Function Documentation

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

virtual

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

virtual

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

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

References utility_exit_with_message.

void protocols::match::output::DownstreamRMSEvaluator::set_downstream_builder	(	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 ( Size setting )

References ds_builders_, and n_geometric_constraints_.