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core::scoring::nmr::pre Namespace Reference

Classes

class  PREData
 
class  PREMultiSet
 
class  PRESingle
 
class  PRESingleSet
 

Typedefs

typedef
utility::pointer::shared_ptr
< PREData
PREDataOP
 
typedef
utility::pointer::shared_ptr
< PREData const > 
PREDataCOP
 
typedef
utility::pointer::weak_ptr
< PREData
PREDataAP
 
typedef
utility::pointer::weak_ptr
< PREData const > 
PREDataCAP
 
typedef
utility::pointer::shared_ptr
< PREMultiSet
PREMultiSetOP
 
typedef
utility::pointer::shared_ptr
< PREMultiSet const > 
PREMultiSetCOP
 
typedef
utility::pointer::weak_ptr
< PREMultiSet
PREMultiSetAP
 
typedef
utility::pointer::weak_ptr
< PREMultiSet const > 
PREMultiSetCAP
 
typedef
utility::pointer::shared_ptr
< PRESingle
PRESingleOP
 
typedef
utility::pointer::shared_ptr
< PRESingle const > 
PRESingleCOP
 
typedef
utility::pointer::weak_ptr
< PRESingle
PRESingleAP
 
typedef
utility::pointer::weak_ptr
< PRESingle const > 
PRESingleCAP
 
typedef
utility::pointer::shared_ptr
< PRESingleSet
PRESingleSetOP
 
typedef
utility::pointer::shared_ptr
< PRESingleSet const > 
PRESingleSetCOP
 
typedef
utility::pointer::weak_ptr
< PRESingleSet
PRESingleSetAP
 
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

typedef utility::pointer::weak_ptr< PREData > core::scoring::nmr::pre::PREDataAP
typedef utility::pointer::weak_ptr< PREData const > core::scoring::nmr::pre::PREDataCAP
typedef utility::pointer::shared_ptr< PREData const > core::scoring::nmr::pre::PREDataCOP
typedef utility::pointer::shared_ptr< PREData > core::scoring::nmr::pre::PREDataOP
typedef utility::pointer::weak_ptr< PREMultiSet > core::scoring::nmr::pre::PREMultiSetAP
typedef utility::pointer::weak_ptr< PREMultiSet const > core::scoring::nmr::pre::PREMultiSetCAP
typedef utility::pointer::shared_ptr< PREMultiSet const > core::scoring::nmr::pre::PREMultiSetCOP
typedef utility::pointer::shared_ptr< PREMultiSet > core::scoring::nmr::pre::PREMultiSetOP
typedef utility::pointer::weak_ptr< PRESingle > core::scoring::nmr::pre::PRESingleAP
typedef utility::pointer::weak_ptr< PRESingle const > core::scoring::nmr::pre::PRESingleCAP
typedef utility::pointer::shared_ptr< PRESingle const > core::scoring::nmr::pre::PRESingleCOP
typedef utility::pointer::shared_ptr< PRESingle > core::scoring::nmr::pre::PRESingleOP
typedef utility::pointer::weak_ptr< PRESingleSet > core::scoring::nmr::pre::PRESingleSetAP
typedef utility::pointer::weak_ptr< PRESingleSet const > core::scoring::nmr::pre::PRESingleSetCAP
typedef utility::pointer::shared_ptr< PRESingleSet const > core::scoring::nmr::pre::PRESingleSetCOP
typedef utility::pointer::shared_ptr< PRESingleSet > core::scoring::nmr::pre::PRESingleSetOP

Function Documentation

bool core::scoring::nmr::pre::operator!= ( PRESingle const &  lhs,
PRESingle const &  rhs 
)
bool core::scoring::nmr::pre::operator== ( PRESingle const &  lhs,
PRESingle const &  rhs 
)
void core::scoring::nmr::pre::pre_erf_opt_tau ( Real const *  par,
int  m_dat,
void const *  data,
Real *  fvec,
int *   
)
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

References core::scoring::nmr::pre::PREMultiSet::ave_type_, core::scoring::nmr::pre::PREMultiSet::calc_r6_S2(), core::scoring::nmr::pre::PREMultiSet::get_temperature(), core::scoring::nmr::pre::PREMultiSet::gridsearch_iterator_, core::scoring::nmr::pre::PREMultiSet::ion_type_, core::scoring::nmr::MEAN, core::scoring::nmr::pre::PREMultiSet::number_experiments_, core::scoring::nmr::pre::PREMultiSet::one_over_r6_values_, core::scoring::nmr::pre::PREMultiSet::PRE_Curie_prefactor(), core::scoring::nmr::pre::PREMultiSet::PRE_DD_prefactor(), core::scoring::nmr::pre::PREMultiSet::pre_single_weights_, core::scoring::nmr::pre::PREMultiSet::pre_singleset_vec_, core::scoring::nmr::pre::PREMultiSet::pre_values_, core::scoring::nmr::R1_PARA, core::scoring::nmr::pre::PREMultiSet::R1_Para(), core::scoring::nmr::R2_PARA, core::scoring::nmr::pre::PREMultiSet::R2_Para(), core::chemical::element::S, core::scoring::nmr::pre::PREMultiSet::s2_values_, core::scoring::nmr::pre::PREMultiSet::spin_coordinates_, core::scoring::nmr::SUM, core::scoring::nmr::pre::PREMultiSet::tau_c_max_, core::scoring::nmr::pre::PREMultiSet::tau_c_min_, core::scoring::nmr::pre::PREMultiSet::tau_r_, and core::scoring::nmr::pre::PREMultiSet::total_number_pres_.

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