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EPRSpinLabel.hh File Reference

This is a container class specific to the use of double electron-electron resonance data. More...

#include <core/scoring/epr_deer/EPRSpinLabel.fwd.hh>
#include <core/pose/Pose.hh>
#include <core/scoring/AtomVDW.fwd.hh>
#include <core/types.hh>
#include <utility/vector1.hh>
#include <numeric/xyzVector.hh>
#include <set>

Classes

class  core::scoring::epr_deer::EPRSpinLabel
 

Namespaces

 core
 A class for reading in the atom type properties.
 
 core::scoring
 
 core::scoring::epr_deer
 

Typedefs

using core::scoring::epr_deer::PseudoSL = std::pair< numeric::xyzVector< Real >, Real >
 Alias to save space throughout core/scoring/epr_deer. More...
 

Functions

static const
numeric::xyzVector< Real > 
core::scoring::epr_deer::vrt_cb_ (-1.3116,-0.5715, 0.5398)
 Virtual, idealized CB atom for center-of-mass calculation. More...
 

Variables

static scoring::AtomVDWOP core::scoring::epr_deer::atom_vdw_ = scoring::AtomVDWOP( nullptr )
 Object use to calculate VDW radii of centroid atoms. More...
 
static std::map< std::string,
utility::vector1< PseudoSL > > 
core::scoring::epr_deer::deflt_coords_
 Default coordinates map. More...
 

Detailed Description

This is a container class specific to the use of double electron-electron resonance data.

This container manages the simulated distance distributions for the deer_decay and deer_distance energy method. It also manages individual electron coordinate ensembles for a given protein, although a reference to that pose is not stored in this object.

Author
Diego del Alamo ( del.a.nosp@m.lamo.nosp@m.@vand.nosp@m.erbi.nosp@m.lt.ed.nosp@m.u )