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protocols::toolbox::CalcInterNeighborGroup Class Reference

#include <CalcInterNeighborGroup.hh>

Inheritance diagram for protocols::toolbox::CalcInterNeighborGroup:
Inheritance graph
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Public Types

typedef std::set< core::Sizeone_group
 
typedef std::pair< one_group,
one_group
group_pair
 
typedef utility::vector1
< group_pair
group_set
 

Public Member Functions

 CalcInterNeighborGroup ()
 
 CalcInterNeighborGroup (group_set const &groups, core::Real dist_cutoff=10.0)
 
 CalcInterNeighborGroup (CalcInterNeighborGroup const &calculator)
 
 ~CalcInterNeighborGroup () override
 
void compute (core::pose::Pose const &pose)
 
void dist_cutoff (core::Real cutoff)
 
core::Real dist_cutoff () const
 return distance cutoff More...
 
group_set const & groups () const
 
void groups (group_set groups)
 
core::Real num_neighbors ()
 
std::set< core::Sizeneighbors ()
 

Private Attributes

group_set groups_
 stores the input - whose neighbors are we finding? More...
 
core::Real 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::Sizeneighbors_
 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.

Member Typedef Documentation

Constructor & Destructor Documentation

protocols::toolbox::CalcInterNeighborGroup::CalcInterNeighborGroup ( )

References dist_cutoff_, and num_neighbors_.

protocols::toolbox::CalcInterNeighborGroup::CalcInterNeighborGroup ( group_set const &  groups,
core::Real  dist_cutoff = 10.0 
)
protocols::toolbox::CalcInterNeighborGroup::CalcInterNeighborGroup ( CalcInterNeighborGroup const &  calculator)
protocols::toolbox::CalcInterNeighborGroup::~CalcInterNeighborGroup ( )
overridedefault

Member Function Documentation

void protocols::toolbox::CalcInterNeighborGroup::compute ( core::pose::Pose const &  pose)
void protocols::toolbox::CalcInterNeighborGroup::dist_cutoff ( core::Real  cutoff)
inline

References dist_cutoff_.

core::Real protocols::toolbox::CalcInterNeighborGroup::dist_cutoff ( ) const
inline

return distance cutoff

References dist_cutoff_.

group_set const& protocols::toolbox::CalcInterNeighborGroup::groups ( ) const
inline

References groups_.

void protocols::toolbox::CalcInterNeighborGroup::groups ( group_set  groups)
inline

References groups(), and groups_.

Referenced by groups().

std::set< core::Size > protocols::toolbox::CalcInterNeighborGroup::neighbors ( )
inline

References neighbors_.

core::Real protocols::toolbox::CalcInterNeighborGroup::num_neighbors ( )
inline

References num_neighbors_.

Member Data Documentation

core::Real protocols::toolbox::CalcInterNeighborGroup::dist_cutoff_
private

stores the input - how far away is a neighbor?

Referenced by CalcInterNeighborGroup(), compute(), and dist_cutoff().

group_set protocols::toolbox::CalcInterNeighborGroup::groups_
private

stores the input - whose neighbors are we finding?

Referenced by compute(), and groups().

std::set< core::Size > protocols::toolbox::CalcInterNeighborGroup::neighbors_
private

the set of neighbors to return - union of interfaces between groups

Referenced by compute(), and neighbors().

core::Size protocols::toolbox::CalcInterNeighborGroup::num_neighbors_
private

the number of neighbors in the set neighbors_

Referenced by CalcInterNeighborGroup(), compute(), and num_neighbors().


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