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Rosetta
2015.31
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#include <InterGroupNeighborsCalculator.hh>
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... | |
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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) |
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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... | |
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.
typedef std::pair< one_group, one_group > protocols::toolbox::pose_metric_calculators::InterGroupNeighborsCalculator::group_pair |
typedef utility::vector1< group_pair > protocols::toolbox::pose_metric_calculators::InterGroupNeighborsCalculator::group_set |
typedef std::set< core::Size > protocols::toolbox::pose_metric_calculators::InterGroupNeighborsCalculator::one_group |
typedef core::pose::metrics::StructureDependentCalculator protocols::toolbox::pose_metric_calculators::InterGroupNeighborsCalculator::parent |
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] |
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Referenced by clone().
protocols::toolbox::pose_metric_calculators::InterGroupNeighborsCalculator::InterGroupNeighborsCalculator | ( | InterGroupNeighborsCalculator const & | calculator | ) |
protocols::toolbox::pose_metric_calculators::InterGroupNeighborsCalculator::~InterGroupNeighborsCalculator | ( | ) |
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virtual |
Implements core::pose::metrics::PoseMetricCalculator.
References InterGroupNeighborsCalculator().
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inline |
return distance cutoff
References dist_cutoff_.
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inline |
return groups
References groups_.
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protectedvirtual |
Implements core::pose::metrics::StructureDependentCalculator.
References dist_cutoff_, groups_, neighbors_, and num_neighbors_.
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protectedvirtual |
Implements core::pose::metrics::StructureDependentCalculator.
References dist_cutoff_, core::sequence::end, groups_, neighbors_, num_neighbors_, and core::id::to_string().
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protectedvirtual |
Implements core::pose::metrics::StructureDependentCalculator.
References core::pose::Pose::conformation(), core::graph::Node::const_edge_list_end(), dist_cutoff_, core::sequence::end, core::graph::Edge::get_node(), groups_, neighbors_, num_neighbors_, core::conformation::residue_point_graph_from_conformation(), and core::pose::Pose::total_residue().
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private |
stores the input - how far away is a neighbor?
Referenced by dist_cutoff(), lookup(), print(), and recompute().
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private |
stores the input - whose neighbors are we finding?
Referenced by groups(), lookup(), print(), and recompute().
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private |
the set of neighbors to return - union of interfaces between groups
Referenced by lookup(), print(), and recompute().
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private |
the number of neighbors in the set neighbors_
Referenced by lookup(), print(), and recompute().