#include <InterGroupNeighborsCalculator.hh>

Inheritance diagram for protocols::toolbox::pose_metric_calculators::InterGroupNeighborsCalculator:

Collaboration diagram for protocols::toolbox::pose_metric_calculators::InterGroupNeighborsCalculator:

Public Types
typedef core::pose::metrics::StructureDependentCalculator	parent

typedef std::set< core::Size >	one_group

typedef std::pair< one_group, one_group >	group_pair

typedef utility::vector1 < group_pair >	group_set

Public Member Functions
	InterGroupNeighborsCalculator (group_set const &groups, core::Real dist_cutoff=basic::options::option[basic::options::OptionKeys::pose_metrics::inter_group_neighbors_cutoff])

	InterGroupNeighborsCalculator (InterGroupNeighborsCalculator const &calculator)

	~InterGroupNeighborsCalculator ()

virtual core::pose::metrics::PoseMetricCalculatorOP	clone () const

group_set const &	groups () const
	return groups More...

core::Real	dist_cutoff () const
	return distance cutoff More...

Public Member Functions inherited from core::pose::metrics::StructureDependentCalculator
	StructureDependentCalculator ()

void	notify_structure_change ()

void	get (std::string const &key, basic::MetricValueBase &val, Pose const &this_pose)

std::string	get (std::string const &key, Pose const &this_pose)

Public Member Functions inherited from core::pose::metrics::PoseMetricCalculator
	PoseMetricCalculator ()

virtual void	notify_energy_change ()

Protected Member Functions
virtual void	lookup (std::string const &key, basic::MetricValueBase *valptr) const

virtual std::string	print (std::string const &key) const

virtual void	recompute (core::pose::Pose const &pose)

Private Attributes
group_set const	groups_
	stores the input - whose neighbors are we finding? More...

core::Real const	dist_cutoff_
	stores the input - how far away is a neighbor? More...

core::Size	num_neighbors_
	the number of neighbors in the set neighbors_ More...

std::set< core::Size >	neighbors_
	the set of neighbors to return - union of interfaces between groups More...

Detailed Description

This is complicated, so pay attention. You define groups of residues within a protein (say, the N and C terminal domains). You then define which pairs of groups you are interested in. This calculator returns the union of the sets of residues at the interfaces between these domains/groups. Functionally it is intended for "interface design" at the non-chainbreak interface between domains of multidomain proteins. It contains a superset of the functionality of some of the other calculators (so I'll be obsoleting them, maybe?). The pose does NOT have to have been scored.

"groups" string returns the input groups; of type utility::vector1< std::pair< std::set< core::Size >, std::set< core::Size > > > (not a calculated value)
"dist_cutoff" returns the input cutoff distance for neighbor finding (not a calculated value)
"neighbors" returns a std::set<core::Size> of the neighbors calculated between the group pairs.
"num_neighbors" returns the size of the neighbors set.

Definition at line 52 of file InterGroupNeighborsCalculator.hh.

Member Typedef Documentation

typedef std::pair< one_group, one_group > protocols::toolbox::pose_metric_calculators::InterGroupNeighborsCalculator::group_pair

Definition at line 57 of file InterGroupNeighborsCalculator.hh.

typedef utility::vector1< group_pair > protocols::toolbox::pose_metric_calculators::InterGroupNeighborsCalculator::group_set

Definition at line 58 of file InterGroupNeighborsCalculator.hh.

typedef std::set< core::Size > protocols::toolbox::pose_metric_calculators::InterGroupNeighborsCalculator::one_group

Definition at line 56 of file InterGroupNeighborsCalculator.hh.

typedef core::pose::metrics::StructureDependentCalculator protocols::toolbox::pose_metric_calculators::InterGroupNeighborsCalculator::parent

Definition at line 55 of file InterGroupNeighborsCalculator.hh.

Constructor & Destructor Documentation

protocols::toolbox::pose_metric_calculators::InterGroupNeighborsCalculator::InterGroupNeighborsCalculator	(	group_set const &	groups,
		core::Real	dist_cutoff = `basic::options::option[basic::options::OptionKeys::pose_metrics::inter_group_neighbors_cutoff]`
	)

Definition at line 56 of file InterGroupNeighborsCalculator.cc.

Referenced by clone().

protocols::toolbox::pose_metric_calculators::InterGroupNeighborsCalculator::InterGroupNeighborsCalculator ( InterGroupNeighborsCalculator const & calculator)

Definition at line 61 of file InterGroupNeighborsCalculator.cc.

protocols::toolbox::pose_metric_calculators::InterGroupNeighborsCalculator::~InterGroupNeighborsCalculator ( )

Definition at line 65 of file InterGroupNeighborsCalculator.cc.

Member Function Documentation

core::pose::metrics::PoseMetricCalculatorOP protocols::toolbox::pose_metric_calculators::InterGroupNeighborsCalculator::clone ( ) const

virtual

Implements core::pose::metrics::PoseMetricCalculator.

Definition at line 67 of file InterGroupNeighborsCalculator.cc.

References InterGroupNeighborsCalculator().

core::Real protocols::toolbox::pose_metric_calculators::InterGroupNeighborsCalculator::dist_cutoff ( ) const

inline

return distance cutoff

Definition at line 78 of file InterGroupNeighborsCalculator.hh.

References dist_cutoff_.

group_set const& protocols::toolbox::pose_metric_calculators::InterGroupNeighborsCalculator::groups ( ) const

inline

return groups

Definition at line 75 of file InterGroupNeighborsCalculator.hh.

References groups_.

void protocols::toolbox::pose_metric_calculators::InterGroupNeighborsCalculator::lookup	(	std::string const &	key,
		basic::MetricValueBase *	valptr
	)		const