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Public Member Functions | Private Member Functions | Private Attributes | Friends | List of all members
core::scoring::nmr::pre::PRESingleSet Class Reference

#include <PRESingleSet.hh>

Public Member Functions

 PRESingleSet (std::string const &filename, pose::Pose const &pose)
 construct PRESingleSet from data file, use mutator methods to set experimental conditions More...
 
 PRESingleSet (std::string const &filename, pose::Pose const &pose, Real const weight, std::string rate="R2", std::string single_pre_weigting="CONST")
 construct PRESingleSet from data file and set computation, weighting and rate type More...
 
 PRESingleSet (PRESingleSet const &other)
 copy constructor More...
 
PRESingleSetoperator= (PRESingleSet const &rhs)
 assignment operator More...
 
 ~PRESingleSet ()
 destructor More...
 
Real calc_gamma_I () const
 return gyromagnetic ratio of the nuclear spin in rad/(s*T) (dimension is 10^6) More...
 
Real calc_omega_I () const
 calculate nuclear spin frequency at given field strength in rad/s More...
 
std::string get_dataset_name () const
 Getters. More...
 
Size get_number_pre () const
 
Real get_weight () const
 
Real get_scaling_factor () const
 
utility::vector1< PRESingle >
const & 
get_pre_single_vec () const
 
SINGLE_NMR_VALUE_WEIGHTING get_single_pre_weighting_scheme () const
 
PRE_RATE_TYPE get_pre_rate_type () const
 
std::string pre_rate_type_to_string () const
 
Real get_field_strength () const
 
bool normalized_data () const
 
void set_weight (Real weight)
 
void set_field_strength (Real field)
 
void set_single_pre_weighting_scheme (std::string const &weighting_scheme)
 
void show (std::ostream &TR) const
 

Private Member Functions

 PRESingleSet ()
 default constructor More...
 
void init_from_filedata (std::string const &filename, pose::Pose const &pose)
 utility function to initialize PRESingleSet from filedata More...
 
void register_options ()
 register options More...
 
void init_from_cml ()
 

Private Attributes

std::string dataset_name_
 
utility::vector1< PRESinglepre_single_vec_
 
Real weight_
 
Real scaling_factor_
 
Size number_pre_
 
PRE_RATE_TYPE rate_type_
 
SINGLE_NMR_VALUE_WEIGHTING single_pre_weighting_scheme_
 
Real field_strength_
 
bool normalized_data_
 

Friends

class PREMultiSet
 

Constructor & Destructor Documentation

core::scoring::nmr::pre::PRESingleSet::PRESingleSet ( std::string const &  filename,
pose::Pose const &  pose 
)

construct PRESingleSet from data file, use mutator methods to set experimental conditions

constructor with arguments initialize PRESingleSet from data file, use mutator methods to set experimental conditions

References init_from_cml(), init_from_filedata(), and register_options().

core::scoring::nmr::pre::PRESingleSet::PRESingleSet ( std::string const &  filename,
pose::Pose const &  pose,
Real const  weight,
std::string  rate = "R2",
std::string  single_pre_weigting = "CONST" 
)

construct PRESingleSet from data file and set computation, weighting and rate type

constructor with full argument list construct PRESingleSet from data file and set computation, weighting and rate type

References core::scoring::nmr::convert_string_to_rate_type(), core::scoring::nmr::convert_string_to_weighting_scheme(), init_from_cml(), init_from_filedata(), rate_type_, register_options(), and single_pre_weighting_scheme_.

core::scoring::nmr::pre::PRESingleSet::PRESingleSet ( PRESingleSet const &  other)

copy constructor

core::scoring::nmr::pre::PRESingleSet::~PRESingleSet ( )

destructor

core::scoring::nmr::pre::PRESingleSet::PRESingleSet ( )
private

default constructor

Member Function Documentation

Real core::scoring::nmr::pre::PRESingleSet::calc_gamma_I ( ) const

return gyromagnetic ratio of the nuclear spin in rad/(s*T) (dimension is 10^6)

References pre_single_vec_, core::scoring::nmr::PRE_SPIN_TYPE_C, core::scoring::nmr::PRE_SPIN_TYPE_H, and core::scoring::nmr::PRE_SPIN_TYPE_N.

Referenced by calc_omega_I().

Real core::scoring::nmr::pre::PRESingleSet::calc_omega_I ( ) const

calculate nuclear spin frequency at given field strength in rad/s

References calc_gamma_I(), and field_strength_.

std::string core::scoring::nmr::pre::PRESingleSet::get_dataset_name ( ) const
inline

Getters.

References dataset_name_.

Real core::scoring::nmr::pre::PRESingleSet::get_field_strength ( ) const
inline

References field_strength_.

Size core::scoring::nmr::pre::PRESingleSet::get_number_pre ( ) const
inline

References number_pre_.

PRE_RATE_TYPE core::scoring::nmr::pre::PRESingleSet::get_pre_rate_type ( ) const
inline

References rate_type_.

utility::vector1< PRESingle > const& core::scoring::nmr::pre::PRESingleSet::get_pre_single_vec ( ) const
inline

References pre_single_vec_.

Real core::scoring::nmr::pre::PRESingleSet::get_scaling_factor ( ) const
inline

References scaling_factor_.

SINGLE_NMR_VALUE_WEIGHTING core::scoring::nmr::pre::PRESingleSet::get_single_pre_weighting_scheme ( ) const
inline
Real core::scoring::nmr::pre::PRESingleSet::get_weight ( ) const
inline

References weight_.

void core::scoring::nmr::pre::PRESingleSet::init_from_cml ( )
private

References normalized_data_.

Referenced by PRESingleSet().

void core::scoring::nmr::pre::PRESingleSet::init_from_filedata ( std::string const &  filename,
pose::Pose const &  pose 
)
private
bool core::scoring::nmr::pre::PRESingleSet::normalized_data ( ) const
inline

References normalized_data_.

PRESingleSet & core::scoring::nmr::pre::PRESingleSet::operator= ( PRESingleSet const &  rhs)
std::string core::scoring::nmr::pre::PRESingleSet::pre_rate_type_to_string ( ) const
inline
void core::scoring::nmr::pre::PRESingleSet::register_options ( )
private

register options

Referenced by PRESingleSet().

void core::scoring::nmr::pre::PRESingleSet::set_field_strength ( Real  field)
inline

References field_strength_.

void core::scoring::nmr::pre::PRESingleSet::set_single_pre_weighting_scheme ( std::string const &  weighting_scheme)
void core::scoring::nmr::pre::PRESingleSet::set_weight ( Real  weight)
inline

References weight_.

void core::scoring::nmr::pre::PRESingleSet::show ( std::ostream &  TR) const

Friends And Related Function Documentation

friend class PREMultiSet
friend

Member Data Documentation

std::string core::scoring::nmr::pre::PRESingleSet::dataset_name_
private
Real core::scoring::nmr::pre::PRESingleSet::field_strength_
private
bool core::scoring::nmr::pre::PRESingleSet::normalized_data_
private
Size core::scoring::nmr::pre::PRESingleSet::number_pre_
private
utility::vector1<PRESingle> core::scoring::nmr::pre::PRESingleSet::pre_single_vec_
private
PRE_RATE_TYPE core::scoring::nmr::pre::PRESingleSet::rate_type_
private
Real core::scoring::nmr::pre::PRESingleSet::scaling_factor_
private
SINGLE_NMR_VALUE_WEIGHTING core::scoring::nmr::pre::PRESingleSet::single_pre_weighting_scheme_
private
Real core::scoring::nmr::pre::PRESingleSet::weight_
private

The documentation for this class was generated from the following files: