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 )