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core::scoring::nmr::pcs Namespace Reference

Classes

class  PCSData
 
class  PCSMultiSet
 
class  PCSSingle
 
class  PCSSingleSet
 
class  PCSTensor
 

Typedefs

typedef utility::pointer::shared_ptr< PCSDataPCSDataOP
 
typedef utility::pointer::shared_ptr< PCSData const > PCSDataCOP
 
typedef utility::pointer::weak_ptr< PCSDataPCSDataAP
 
typedef utility::pointer::weak_ptr< PCSData const > PCSDataCAP
 
typedef utility::pointer::shared_ptr< PCSMultiSetPCSMultiSetOP
 
typedef utility::pointer::shared_ptr< PCSMultiSet const > PCSMultiSetCOP
 
typedef utility::pointer::weak_ptr< PCSMultiSetPCSMultiSetAP
 
typedef utility::pointer::weak_ptr< PCSMultiSet const > PCSMultiSetCAP
 
typedef utility::pointer::shared_ptr< PCSSinglePCSSingleOP
 
typedef utility::pointer::shared_ptr< PCSSingle const > PCSSingleCOP
 
typedef utility::pointer::weak_ptr< PCSSinglePCSSingleAP
 
typedef utility::pointer::weak_ptr< PCSSingle const > PCSSingleCAP
 
typedef utility::pointer::shared_ptr< PCSSingleSetPCSSingleSetOP
 
typedef utility::pointer::shared_ptr< PCSSingleSet const > PCSSingleSetCOP
 
typedef utility::pointer::weak_ptr< PCSSingleSetPCSSingleSetAP
 
typedef utility::pointer::weak_ptr< PCSSingleSet const > PCSSingleSetCAP
 
typedef utility::pointer::shared_ptr< PCSTensorPCSTensorOP
 
typedef utility::pointer::shared_ptr< PCSTensor const > PCSTensorCOP
 
typedef utility::pointer::weak_ptr< PCSTensorPCSTensorAP
 
typedef utility::pointer::weak_ptr< PCSTensor const > PCSTensorCAP
 

Functions

static basic::Tracer TR ("core.scoring.nmr.pcs.PCSData")
 
static basic::Tracer TR ("core.scoring.nmr.pcs.PCSMultiSet")
 
static basic::Tracer TR ("core.scoring.nmr.pcs.PCSSingle")
 
bool operator== (PCSSingle const &lhs, PCSSingle const &rhs)
 
bool operator!= (PCSSingle const &lhs, PCSSingle const &rhs)
 
static basic::Tracer TR ("core.scoring.nmr.pcs.PCSSingleSet")
 
void pcs_erf (Real const *par, int m_dat, void const *data, Real *fvec, int *)
 pcs error function used in the lmmin function More...
 
static basic::Tracer TR ("core.scoring.nmr.pcs.PCSTensor")
 

Typedef Documentation

◆ PCSDataAP

typedef utility::pointer::weak_ptr< PCSData > core::scoring::nmr::pcs::PCSDataAP

◆ PCSDataCAP

typedef utility::pointer::weak_ptr< PCSData const > core::scoring::nmr::pcs::PCSDataCAP

◆ PCSDataCOP

typedef utility::pointer::shared_ptr< PCSData const > core::scoring::nmr::pcs::PCSDataCOP

◆ PCSDataOP

typedef utility::pointer::shared_ptr< PCSData > core::scoring::nmr::pcs::PCSDataOP

◆ PCSMultiSetAP

typedef utility::pointer::weak_ptr< PCSMultiSet > core::scoring::nmr::pcs::PCSMultiSetAP

◆ PCSMultiSetCAP

typedef utility::pointer::weak_ptr< PCSMultiSet const > core::scoring::nmr::pcs::PCSMultiSetCAP

◆ PCSMultiSetCOP

typedef utility::pointer::shared_ptr< PCSMultiSet const > core::scoring::nmr::pcs::PCSMultiSetCOP

◆ PCSMultiSetOP

typedef utility::pointer::shared_ptr< PCSMultiSet > core::scoring::nmr::pcs::PCSMultiSetOP

◆ PCSSingleAP

typedef utility::pointer::weak_ptr< PCSSingle > core::scoring::nmr::pcs::PCSSingleAP

◆ PCSSingleCAP

typedef utility::pointer::weak_ptr< PCSSingle const > core::scoring::nmr::pcs::PCSSingleCAP

◆ PCSSingleCOP

typedef utility::pointer::shared_ptr< PCSSingle const > core::scoring::nmr::pcs::PCSSingleCOP

◆ PCSSingleOP

typedef utility::pointer::shared_ptr< PCSSingle > core::scoring::nmr::pcs::PCSSingleOP

◆ PCSSingleSetAP

typedef utility::pointer::weak_ptr< PCSSingleSet > core::scoring::nmr::pcs::PCSSingleSetAP

◆ PCSSingleSetCAP

typedef utility::pointer::weak_ptr< PCSSingleSet const > core::scoring::nmr::pcs::PCSSingleSetCAP

◆ PCSSingleSetCOP

typedef utility::pointer::shared_ptr< PCSSingleSet const > core::scoring::nmr::pcs::PCSSingleSetCOP

◆ PCSSingleSetOP

typedef utility::pointer::shared_ptr< PCSSingleSet > core::scoring::nmr::pcs::PCSSingleSetOP

◆ PCSTensorAP

typedef utility::pointer::weak_ptr< PCSTensor > core::scoring::nmr::pcs::PCSTensorAP

◆ PCSTensorCAP

typedef utility::pointer::weak_ptr< PCSTensor const > core::scoring::nmr::pcs::PCSTensorCAP

◆ PCSTensorCOP

typedef utility::pointer::shared_ptr< PCSTensor const > core::scoring::nmr::pcs::PCSTensorCOP

◆ PCSTensorOP

typedef utility::pointer::shared_ptr< PCSTensor > core::scoring::nmr::pcs::PCSTensorOP

Function Documentation

◆ operator!=()

bool core::scoring::nmr::pcs::operator!= ( PCSSingle const &  lhs,
PCSSingle const &  rhs 
)

◆ operator==()

bool core::scoring::nmr::pcs::operator== ( PCSSingle const &  lhs,
PCSSingle const &  rhs 
)

◆ pcs_erf()

void core::scoring::nmr::pcs::pcs_erf ( Real const *  par,
int  m_dat,
void const *  data,
Real fvec,
int *   
)

pcs error function used in the lmmin function

  • par is an array of fit parameters [alpha, beta, gamma, xM, yM, zM, (Xax, Xrh)]
  • data is a pointer to the the PCSSingleSet object i.e. to all data needed for PCS calculation and NLS fitting
  • fvc is an array holding the residuals of the fit calculation

◆ TR() [1/5]

static basic::Tracer core::scoring::nmr::pcs::TR ( "core.scoring.nmr.pcs.PCSData"  )
static

◆ TR() [2/5]

static basic::Tracer core::scoring::nmr::pcs::TR ( "core.scoring.nmr.pcs.PCSMultiSet"  )
static

◆ TR() [3/5]

static basic::Tracer core::scoring::nmr::pcs::TR ( "core.scoring.nmr.pcs.PCSSingle"  )
static

◆ TR() [4/5]

static basic::Tracer core::scoring::nmr::pcs::TR ( "core.scoring.nmr.pcs.PCSSingleSet"  )
static

◆ TR() [5/5]

static basic::Tracer core::scoring::nmr::pcs::TR ( "core.scoring.nmr.pcs.PCSTensor"  )
static