core::scoring::nmr::pre::PREData Class Reference

#include <PREData.hh>

Inheritance diagram for core::scoring::nmr::pre::PREData:

Public Member Functions
	PREData (std::string const &filename, pose::Pose const &pose)
	constructor with filename More...
	PREData (PREData const &other)
	copy constructor More...
PREData &	operator= (PREData const &rhs)
	assignment operator More...
	~PREData () override
	destructor More...
basic::datacache::CacheableDataOP	clone () const override
Real	compute_score_all_spinlabel (pose::Pose &pose, utility::vector1< Real > &individual_scores)
	compute the overall PRE score and individual scores for each spinlabel site More...
utility::vector1< PREMultiSetOP > &	get_pre_multiset_vec ()
utility::vector1< PREMultiSetOP > const &	get_pre_multiset_vec () const
Size	get_number_spinlabel_sites () const
Size	get_total_number_pre () const
void	show (std::ostream &TR) const

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

Private Attributes
utility::vector1< PREMultiSetOP >	pre_multiset_vec_
Size	number_spinlabel_sites_

Constructor & Destructor Documentation

PREData() [1/3]

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

constructor with filename

References protocols::abinitio::filename(), init_pre_data_from_file(), and register_options().

PREData() [2/3]

core::scoring::nmr::pre::PREData::PREData

(

PREData const &

other

)

copy constructor

References pre_multiset_vec_.

~PREData()

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

override

destructor

PREData() [3/3]

core::scoring::nmr::pre::PREData::PREData ( )

private

default constructor

Referenced by clone().

Member Function Documentation

clone()

basic::datacache::CacheableDataOP core::scoring::nmr::pre::PREData::clone ( ) const

override

References PREData().

compute_score_all_spinlabel()

Real core::scoring::nmr::pre::PREData::compute_score_all_spinlabel	(	pose::Pose &	pose,
		utility::vector1< Real > &	individual_scores
	)

compute the overall PRE score and individual scores for each spinlabel site

References number_spinlabel_sites_, pre_multiset_vec_, and core::scoring::total_score.

get_number_spinlabel_sites()

Size core::scoring::nmr::pre::PREData::get_number_spinlabel_sites ( ) const

inline

References number_spinlabel_sites_.

Referenced by protocols::nmr::ParaNMRScoreMover::add_pre_scores_to_scorefile(), protocols::nmr::pre::PREEnergy::calculate_total_score(), protocols::nmr::pre::PREMover::pre_data_to_distances(), protocols::nmr::pre::PREEnergy::setup_for_minimizing(), and protocols::nmr::pre::PREEnergy::show_additional_info().

get_pre_multiset_vec() [1/2]

utility::vector1< PREMultiSetOP >& core::scoring::nmr::pre::PREData::get_pre_multiset_vec ( )

inline

References pre_multiset_vec_.

Referenced by protocols::nmr::ParaNMRScoreMover::add_pre_scores_to_scorefile(), protocols::nmr::pre::PREEnergy::calculate_total_score(), protocols::nmr::pre::PREMover::pre_data_to_distances(), protocols::nmr::pre::PREEnergy::setup_for_minimizing(), and protocols::nmr::pre::PREEnergy::show_additional_info().

get_pre_multiset_vec() [2/2]

utility::vector1< PREMultiSetOP > const& core::scoring::nmr::pre::PREData::get_pre_multiset_vec ( ) const

inline

References pre_multiset_vec_.

get_total_number_pre()

Size core::scoring::nmr::pre::PREData::get_total_number_pre

(

)

const

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

init_pre_data_from_file()

void core::scoring::nmr::pre::PREData::init_pre_data_from_file ( std::string const &  filename, pose::Pose const &  pose  )

private

utility function used during construction of PREData object

References protocols::abinitio::filename(), core::conformation::membrane::in, core::conformation::named_atom_id_to_atom_id(), number_spinlabel_sites_, core::pose::Pose::pdb_info(), pre_multiset_vec_, core::io::nmr::read_gridsearch_values_from_string(), core::io::nmr::read_key_value_pair_from_line(), core::io::nmr::read_pre_dataset_params_list(), core::id::to_string(), and core::scoring::nmr::pre::TR().

Referenced by PREData().

operator=()

PREData & core::scoring::nmr::pre::PREData::operator=

(

PREData const &

rhs

)

assignment operator

References number_spinlabel_sites_, and pre_multiset_vec_.

register_options()

void core::scoring::nmr::pre::PREData::register_options ( )

private

register options

Referenced by PREData().

show()

void core::scoring::nmr::pre::PREData::show

(

std::ostream &

TR

)

const

References core::pose::motif::a(), protocols::match::upstream::b, number_spinlabel_sites_, pre_multiset_vec_, and protocols::frag_picker::tracer().

Member Data Documentation

number_spinlabel_sites_

Size core::scoring::nmr::pre::PREData::number_spinlabel_sites_

private

Referenced by compute_score_all_spinlabel(), get_number_spinlabel_sites(), init_pre_data_from_file(), operator=(), and show().

pre_multiset_vec_

utility::vector1< PREMultiSetOP > core::scoring::nmr::pre::PREData::pre_multiset_vec_

private

Referenced by compute_score_all_spinlabel(), get_pre_multiset_vec(), get_total_number_pre(), init_pre_data_from_file(), operator=(), PREData(), and show().

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

• src/core/scoring/nmr/pre/PREData.hh
• src/core/scoring/nmr/pre/PREData.cc