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
	)

References core::scoring::nmr::pre::PRESingle::protein_spins_.

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

References core::scoring::nmr::pre::PREMultiSet::ave_type_, core::scoring::nmr::pre::PREMultiSet::get_temperature(), 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_.

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

Referenced by core::scoring::nmr::pre::PREMultiSet::compute_pre_score_from_point_vector(), core::scoring::nmr::pre::PREMultiSet::compute_pre_score_from_single_point(), core::scoring::nmr::pre::PREMultiSet::find_para_ion_position_and_compute_pre_score(), core::scoring::nmr::pre::PRESingleSet::init_from_filedata(), and core::scoring::nmr::pre::PRESingle::PRESingle().

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

static