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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 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< 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

Function Documentation

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

Variable Documentation

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