Rosetta  2020.50
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Pages
Classes | Typedefs | Functions | Variables
core::scoring::epr_deer Namespace Reference

Classes

class  DEERData
 Base class. More...
 
class  DEERDataCache
 
class  DEERDecayData
 Derived class that stores DEER decay data, either raw or background-corrected. More...
 
class  DEERDistanceBounds
 Derived class for storing the data as a bounded function. Contains the upper and lower bounds, as well as steepness. If the average simulated distance falls within these bounds the score is zero If the average falls outside, it is evaluated via the steepness For example: ( ( lb - d ) / s ) ^2 OR ( ( d - ub ) / s ) ^2 lb: Lower bound ub: Upper bound d: Avg distance s: Steepness. More...
 
class  DEERDistanceDistribution
 
class  DEERIO
 
class  EPRSpinLabel
 
struct  FittingInfo
 Struct for fitting DEER traces. Copies are stored in each DEERDecayData object. More...
 
class  Simulated4PDEERTrace
 

Typedefs

typedef
utility::pointer::shared_ptr
< DEERData > 		DEERDataOP
 
typedef
utility::pointer::shared_ptr
< DEERData const > 		DEERDataCOP
 
typedef
utility::pointer::shared_ptr
< DEERDistanceBounds > 		DEERDistanceBoundsOP
 
typedef
utility::pointer::shared_ptr
< DEERDistanceBounds const > 		DEERDistanceBoundsCOP
 
typedef
utility::pointer::shared_ptr
< DEERDistanceDistribution > 		DEERDistanceDistributionOP
 
typedef
utility::pointer::shared_ptr
< DEERDistanceDistribution
const > 		DEERDistanceDistributionCOP
 
typedef
utility::pointer::shared_ptr
< DEERDecayData > 		DEERDecayDataOP
 
typedef
utility::pointer::shared_ptr
< DEERDecayData const > 		DEERDecayDataCOP
 
typedef
utility::pointer::shared_ptr
< DEERDataCache > 		DEERDataCacheOP
 
typedef
utility::pointer::shared_ptr
< DEERDataCache const > 		DEERDataCacheCOP
 
typedef
utility::pointer::shared_ptr
< DEERDistanceIO > 		DEERIOOP
 
typedef
utility::pointer::shared_ptr
< DEERDistanceIO const > 		DEERIOCOP
 
typedef
utility::pointer::shared_ptr
< EPRSpinLabel > 		EPRSpinLabelOP
 
typedef
utility::pointer::shared_ptr
< EPRSpinLabel const > 		EPRSpinLabelCOP
 
typedef std::pair
< numeric::xyzVector< Real >
, Real > 		PseudoElectron
 
typedef
utility::pointer::shared_ptr
< Simulated4PDEERTrace > 		Simulated4PDEERTraceOP
 
typedef
utility::pointer::shared_ptr
< Simulated4PDEERTrace const > 		Simulated4PDEERTraceCOP
 

Functions

static basic::Tracer TR ("core.scoring.epr_deer.DEERData")
 
static basic::Tracer TR ("core.scoring.epr_deer.DEERIO")
 
static basic::Tracer TR ("core.scoring.epr_deer.EPRSpinLabel")
 
static const
numeric::xyzVector< Real > 		cb_coord_ (-1.3116,-0.5715, 0.5398)
 
static basic::Tracer TR ("core.scoring.epr_deer.Simulated4PDEERTrace")
 

Variables

static const utility::vector1
< PseudoElectron > 		mtssl13_
 
static const utility::vector1
< PseudoElectron > 		mtssl50_unweighted_
 
static core::scoring::AtomVDWOP atom_vdw_ = core::scoring::AtomVDWOP( nullptr )
 
static std::map< Size,
utility::vector1
< PseudoElectron > > 		custom_coords_
 

Typedef Documentation

typedef utility::pointer::shared_ptr< DEERDataCache const > core::scoring::epr_deer::DEERDataCacheCOP
typedef utility::pointer::shared_ptr< DEERDataCache > core::scoring::epr_deer::DEERDataCacheOP
typedef utility::pointer::shared_ptr< DEERData const > core::scoring::epr_deer::DEERDataCOP
typedef utility::pointer::shared_ptr< DEERData > core::scoring::epr_deer::DEERDataOP
typedef utility::pointer::shared_ptr< DEERDecayData const > core::scoring::epr_deer::DEERDecayDataCOP
typedef utility::pointer::shared_ptr< DEERDecayData > core::scoring::epr_deer::DEERDecayDataOP
typedef utility::pointer::shared_ptr< DEERDistanceBounds const > core::scoring::epr_deer::DEERDistanceBoundsCOP
typedef utility::pointer::shared_ptr< DEERDistanceBounds > core::scoring::epr_deer::DEERDistanceBoundsOP
typedef utility::pointer::shared_ptr< DEERDistanceDistribution const > core::scoring::epr_deer::DEERDistanceDistributionCOP
typedef utility::pointer::shared_ptr< DEERDistanceDistribution > core::scoring::epr_deer::DEERDistanceDistributionOP
typedef utility::pointer::shared_ptr< DEERDistanceIO const > core::scoring::epr_deer::DEERIOCOP
typedef utility::pointer::shared_ptr< DEERDistanceIO > core::scoring::epr_deer::DEERIOOP
typedef utility::pointer::shared_ptr< EPRSpinLabel const > core::scoring::epr_deer::EPRSpinLabelCOP
typedef utility::pointer::shared_ptr< EPRSpinLabel > core::scoring::epr_deer::EPRSpinLabelOP
typedef std::pair< numeric::xyzVector< Real >, Real > core::scoring::epr_deer::PseudoElectron
typedef utility::pointer::shared_ptr< Simulated4PDEERTrace const > core::scoring::epr_deer::Simulated4PDEERTraceCOP
typedef utility::pointer::shared_ptr< Simulated4PDEERTrace > core::scoring::epr_deer::Simulated4PDEERTraceOP

Function Documentation

static const numeric::xyzVector< Real > core::scoring::epr_deer::cb_coord_ ( -1.  3116,
-0.  5715,
0.  5398 
)
static

Referenced by core::scoring::epr_deer::EPRSpinLabel::get_electrons_for_residue().

static basic::Tracer core::scoring::epr_deer::TR ( "core.scoring.epr_deer.Simulated4PDEERTrace"  )
static
static basic::Tracer core::scoring::epr_deer::TR ( "core.scoring.epr_deer.DEERIO"  )
static
static basic::Tracer core::scoring::epr_deer::TR ( "core.scoring.epr_deer.DEERData"  )
static

Referenced by core::scoring::epr_deer::EPRSpinLabel::histogram(), core::scoring::epr_deer::EPRSpinLabel::label(), core::scoring::epr_deer::EPRSpinLabel::normalize_distribution(), core::scoring::epr_deer::DEERIO::read_bounds_lines(), core::scoring::epr_deer::DEERIO::read_decay_lines(), core::scoring::epr_deer::DEERIO::read_desc_lines(), core::scoring::epr_deer::DEERIO::read_dist_lines(), core::scoring::epr_deer::DEERIO::read_gauss_lines(), and core::scoring::epr_deer::DEERIO::read_info_lines().

static basic::Tracer core::scoring::epr_deer::TR ( "core.scoring.epr_deer.EPRSpinLabel"  )
static

Variable Documentation

core::scoring::AtomVDWOP core::scoring::epr_deer::atom_vdw_ = core::scoring::AtomVDWOP( nullptr )
static

Referenced by core::scoring::epr_deer::EPRSpinLabel::EPRSpinLabel(), and core::scoring::epr_deer::EPRSpinLabel::get_weight().

std::map< Size, utility::vector1< PseudoElectron > > core::scoring::epr_deer::custom_coords_
static
const utility::vector1< PseudoElectron > core::scoring::epr_deer::mtssl13_
static
Initial value:
= {
std::make_pair( numeric::xyzVector< Real >( -5.767, 2.275, -0.295 ), 0.5447 ),
std::make_pair( numeric::xyzVector< Real >( 3.613, -6.337, 0.800 ), 0.7091 ),
std::make_pair( numeric::xyzVector< Real >( -1.705, -1.234, 5.859 ), 1.0000 ),
std::make_pair( numeric::xyzVector< Real >( -5.623, -4.733, -2.694 ), 0.2072 ),
std::make_pair( numeric::xyzVector< Real >( -2.224, -6.089, 5.277 ), 0.3287 ),
std::make_pair( numeric::xyzVector< Real >( 5.572, -2.864, 3.288 ), 0.4498 ),
std::make_pair( numeric::xyzVector< Real >( 1.108, -6.893, -2.574 ), 0.9798 ),
std::make_pair( numeric::xyzVector< Real >( -3.732, 1.880, 7.013 ), 0.4694 ),
std::make_pair( numeric::xyzVector< Real >( 2.653, 0.153, 6.667 ), 0.6293 ),
std::make_pair( numeric::xyzVector< Real >( -3.585, -7.244, 2.537 ), 0.1551 ),
std::make_pair( numeric::xyzVector< Real >( -1.877, -5.513, -1.528 ), 0.2841 ),
std::make_pair( numeric::xyzVector< Real >( 0.386, -6.957, 4.280 ), 0.3151 ),
std::make_pair( numeric::xyzVector< Real >( -0.407, -6.350, -5.107 ), 0.6001 )
}

Referenced by core::scoring::epr_deer::EPRSpinLabel::label().

const utility::vector1< PseudoElectron > core::scoring::epr_deer::mtssl50_unweighted_
static

Referenced by core::scoring::epr_deer::EPRSpinLabel::label().

Generated on Fri Dec 18 2020 04:37:06 for Rosetta by   doxygen 1.8.7