core::scoring::nmr::rdc::RDCData Class Reference

#include <RDCData.hh>

Inheritance diagram for core::scoring::nmr::rdc::RDCData:

Public Member Functions
	RDCData (std::string const &filename, pose::Pose const &pose)
	construct from filename More...
	RDCData (RDCData const &other)
	copy constructor More...
RDCData &	operator= (RDCData const &rhs)
	assignment operator More...
	~RDCData () override
	destructor More...
basic::datacache::CacheableDataOP	clone () const override
Real	compute_score_all_media (pose::Pose const &pose, utility::vector1< Real > &scores_all_media, utility::vector1< RDCTensorCOP > &tensors_all_media)
	compute the overall RDC score and scores for the individual alignment media More...
utility::vector1< RDCMultiSetOP > &	get_rdc_multiset_vec ()
utility::vector1 < RDCMultiSetOP > const &	get_rdc_multiset_vec () const
Size	get_number_alignment_media () const
Size	get_total_number_rdc () const
void	show (std::ostream &TR) const

Private Member Functions
	RDCData ()
	default constructor More...
void	register_options ()
	register options More...
void	init_rdc_data_from_file (std::string const &filename, pose::Pose const &pose)
	utility function used during construction of RDCData object More...

Private Attributes
utility::vector1< RDCMultiSetOP >	rdc_multiset_vec_
Size	number_alignment_media_

Constructor & Destructor Documentation

core::scoring::nmr::rdc::RDCData::RDCData	(	std::string const &	filename,
		pose::Pose const &	pose
	)

construct from filename

constructor with filename

References init_rdc_data_from_file(), and register_options().

core::scoring::nmr::rdc::RDCData::RDCData

(

RDCData const &

other

)

copy constructor

References rdc_multiset_vec_.

core::scoring::nmr::rdc::RDCData::~RDCData ( )

override

destructor

core::scoring::nmr::rdc::RDCData::RDCData ( )

private

default constructor

Referenced by clone().

Member Function Documentation

basic::datacache::CacheableDataOP core::scoring::nmr::rdc::RDCData::clone ( ) const

override

References RDCData().

Real core::scoring::nmr::rdc::RDCData::compute_score_all_media	(	pose::Pose const &	pose,
		utility::vector1< Real > &	scores_all_media,
		utility::vector1< RDCTensorCOP > &	tensors_all_media
	)

compute the overall RDC score and scores for the individual alignment media

References number_alignment_media_, rdc_multiset_vec_, core::scoring::nmr::rdc::RDCMultiSet::SVD, and core::scoring::total_score.

Size core::scoring::nmr::rdc::RDCData::get_number_alignment_media ( ) const

inline

References number_alignment_media_.

Referenced by protocols::nmr::ParaNMRScoreMover::add_rdc_scores_to_scorefile().

utility::vector1< RDCMultiSetOP >& core::scoring::nmr::rdc::RDCData::get_rdc_multiset_vec ( )

inline

References rdc_multiset_vec_.

Referenced by protocols::nmr::ParaNMRScoreMover::add_rdc_scores_to_scorefile().

utility::vector1< RDCMultiSetOP > const& core::scoring::nmr::rdc::RDCData::get_rdc_multiset_vec ( ) const

inline

References rdc_multiset_vec_.

Size core::scoring::nmr::rdc::RDCData::get_total_number_rdc

(

)

const

References core::pose::motif::a(), protocols::match::upstream::b, rdc_multiset_vec_, and core::simple_metrics::metrics::sum.

void core::scoring::nmr::rdc::RDCData::init_rdc_data_from_file ( std::string const &  filename, pose::Pose const &  pose  )

private

utility function used during construction of RDCData object

References core::scoring::nmr::convert_string_to_normalization_type(), core::conformation::membrane::in, core::scoring::nmr::NORM_TYPE_CH, number_alignment_media_, core::scoring::nmr::rdc::rdc_D_max(), rdc_multiset_vec_, core::scoring::nmr::RDC_TYPE_CAHA, core::scoring::nmr::RDC_TYPE_NH, core::io::nmr::read_key_value_pair_from_line(), core::io::nmr::read_rdc_dataset_params_list(), core::io::nmr::read_rdc_tensor_values_from_string(), core::id::to_string(), and core::scoring::nmr::rdc::TR().

Referenced by RDCData().

RDCData & core::scoring::nmr::rdc::RDCData::operator=

(

RDCData const &

rhs

)

assignment operator

References number_alignment_media_, and rdc_multiset_vec_.

void core::scoring::nmr::rdc::RDCData::register_options ( )

private

register options

Referenced by RDCData().

void core::scoring::nmr::rdc::RDCData::show

(

std::ostream &

TR

)

const

References core::pose::motif::a(), protocols::match::upstream::b, number_alignment_media_, and rdc_multiset_vec_.

Member Data Documentation

Size core::scoring::nmr::rdc::RDCData::number_alignment_media_

private

Referenced by compute_score_all_media(), get_number_alignment_media(), init_rdc_data_from_file(), operator=(), and show().

utility::vector1< RDCMultiSetOP > core::scoring::nmr::rdc::RDCData::rdc_multiset_vec_

private

Referenced by compute_score_all_media(), get_rdc_multiset_vec(), get_total_number_rdc(), init_rdc_data_from_file(), operator=(), RDCData(), and show().

---

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

• src/core/scoring/nmr/rdc/RDCData.hh
• src/core/scoring/nmr/rdc/RDCData.cc