Rosetta
Classes | Typedefs | Functions
core::scoring::nmr::pre Namespace Reference

Classes

class  PREData
 
class  PREMultiSet
 
class  PRESingle
 
class  PRESingleSet
 

Typedefs

typedef utility::pointer::shared_ptr< PREDataPREDataOP
 
typedef utility::pointer::shared_ptr< PREData const > PREDataCOP
 
typedef utility::pointer::weak_ptr< PREDataPREDataAP
 
typedef utility::pointer::weak_ptr< PREData const > PREDataCAP
 
typedef utility::pointer::shared_ptr< PREMultiSetPREMultiSetOP
 
typedef utility::pointer::shared_ptr< PREMultiSet const > PREMultiSetCOP
 
typedef utility::pointer::weak_ptr< PREMultiSetPREMultiSetAP
 
typedef utility::pointer::weak_ptr< PREMultiSet const > PREMultiSetCAP
 
typedef utility::pointer::shared_ptr< PRESinglePRESingleOP
 
typedef utility::pointer::shared_ptr< PRESingle const > PRESingleCOP
 
typedef utility::pointer::weak_ptr< PRESinglePRESingleAP
 
typedef utility::pointer::weak_ptr< PRESingle const > PRESingleCAP
 
typedef utility::pointer::shared_ptr< PRESingleSetPRESingleSetOP
 
typedef utility::pointer::shared_ptr< PRESingleSet const > PRESingleSetCOP
 
typedef utility::pointer::weak_ptr< PRESingleSetPRESingleSetAP
 
typedef utility::pointer::weak_ptr< PRESingleSet const > PRESingleSetCAP
 

Functions

static basic::Tracer TR ("core.scoring.nmr.pre.PREData")
 
static basic::Tracer TR ("core.scoring.nmr.pre.PREMultiSet")
 
void pre_erf_opt_tau (Real const *par, int m_dat, void const *data, Real *fvec, int *)
 pre error function used in the lmmin function top optimize More...
 
void pre_erf_opt_tau_xyz (Real const *par, int m_dat, void const *data, Real *fvec, int *)
 pre error function used in the lmmin function to optimize tau and the para ion position More...
 
static basic::Tracer TR ("core.scoring.nmr.pre.PRESingle")
 
bool operator== (PRESingle const &lhs, PRESingle const &rhs)
 
bool operator!= (PRESingle const &lhs, PRESingle const &rhs)
 
static basic::Tracer TR ("core.scoring.nmr.pre.PRESingleSet")
 

Typedef Documentation

◆ PREDataAP

typedef utility::pointer::weak_ptr< PREData > core::scoring::nmr::pre::PREDataAP

◆ PREDataCAP

typedef utility::pointer::weak_ptr< PREData const > core::scoring::nmr::pre::PREDataCAP

◆ PREDataCOP

typedef utility::pointer::shared_ptr< PREData const > core::scoring::nmr::pre::PREDataCOP

◆ PREDataOP

typedef utility::pointer::shared_ptr< PREData > core::scoring::nmr::pre::PREDataOP

◆ PREMultiSetAP

typedef utility::pointer::weak_ptr< PREMultiSet > core::scoring::nmr::pre::PREMultiSetAP

◆ PREMultiSetCAP

typedef utility::pointer::weak_ptr< PREMultiSet const > core::scoring::nmr::pre::PREMultiSetCAP

◆ PREMultiSetCOP

typedef utility::pointer::shared_ptr< PREMultiSet const > core::scoring::nmr::pre::PREMultiSetCOP

◆ PREMultiSetOP

typedef utility::pointer::shared_ptr< PREMultiSet > core::scoring::nmr::pre::PREMultiSetOP

◆ PRESingleAP

typedef utility::pointer::weak_ptr< PRESingle > core::scoring::nmr::pre::PRESingleAP

◆ PRESingleCAP

typedef utility::pointer::weak_ptr< PRESingle const > core::scoring::nmr::pre::PRESingleCAP

◆ PRESingleCOP

typedef utility::pointer::shared_ptr< PRESingle const > core::scoring::nmr::pre::PRESingleCOP

◆ PRESingleOP

typedef utility::pointer::shared_ptr< PRESingle > core::scoring::nmr::pre::PRESingleOP

◆ PRESingleSetAP

typedef utility::pointer::weak_ptr< PRESingleSet > core::scoring::nmr::pre::PRESingleSetAP

◆ PRESingleSetCAP

typedef utility::pointer::weak_ptr< PRESingleSet const > core::scoring::nmr::pre::PRESingleSetCAP

◆ PRESingleSetCOP

typedef utility::pointer::shared_ptr< PRESingleSet const > core::scoring::nmr::pre::PRESingleSetCOP

◆ PRESingleSetOP

typedef utility::pointer::shared_ptr< PRESingleSet > core::scoring::nmr::pre::PRESingleSetOP

Function Documentation

◆ operator!=()

bool core::scoring::nmr::pre::operator!= ( PRESingle const &  lhs,
PRESingle const &  rhs 
)

◆ operator==()

bool core::scoring::nmr::pre::operator== ( PRESingle const &  lhs,
PRESingle const &  rhs 
)

◆ pre_erf_opt_tau()

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

pre error function used in the lmmin function top optimize

pre error function used in the lmmin function to optimize tau

  • par is an array of fit parameters [tau_c, tau_t]
  • data is a pointer to the PREMultiSet object i.e. to all data needed for PRE calculation and NLS fitting
  • fvc is an array holding the residuals of the fit calculation

◆ pre_erf_opt_tau_xyz()

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

pre error function used in the lmmin function to optimize tau and the para ion position

  • par is an array of fit parameters [xM, yM, zM, tau_c]
  • data is a pointer to the PREMultiSet object i.e. to all data needed for PRE calculation and NLS fitting
  • fvc is an array holding the residuals of the fit calculation

◆ TR() [1/4]

static basic::Tracer core::scoring::nmr::pre::TR ( "core.scoring.nmr.pre.PREData"  )
static

◆ TR() [2/4]

static basic::Tracer core::scoring::nmr::pre::TR ( "core.scoring.nmr.pre.PREMultiSet"  )
static

◆ TR() [3/4]

static basic::Tracer core::scoring::nmr::pre::TR ( "core.scoring.nmr.pre.PRESingle"  )
static

◆ TR() [4/4]

static basic::Tracer core::scoring::nmr::pre::TR ( "core.scoring.nmr.pre.PRESingleSet"  )
static