core::scoring::nmr::pcs::PCSData Class Reference

#include <PCSData.hh>

Inheritance diagram for core::scoring::nmr::pcs::PCSData:

Public Member Functions
	PCSData (std::string const &filename, pose::Pose const &pose)
	construct with filename More...
	PCSData (PCSData const &other)
	copy constructor More...
PCSData &	operator= (PCSData const &rhs)
	assignment operator More...
	~PCSData () override
	destructor More...
basic::datacache::CacheableDataOP	clone () const override
Real	compute_score_all_tags (pose::Pose &pose, utility::vector1< Real > &scores_all_tags, utility::vector1< utility::vector1< PCSTensorCOP > > &tensors_all_lanthanides)
	compute the overall PCS score and individual scores for each tagging site More...
utility::vector1< PCSMultiSetOP > &	get_pcs_multiset_vec ()
utility::vector1< PCSMultiSetOP > const &	get_pcs_multiset_vec () const
Size	get_number_tags () const
bool	optimize_tensors () const
Size	get_total_number_pcs () const
void	show (std::ostream &TR) const

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

Private Attributes
utility::vector1< PCSMultiSetOP >	pcs_multiset_vec_
Size	number_tags_
bool	optimize_tensors_

Constructor & Destructor Documentation

PCSData() [1/3]

core::scoring::nmr::pcs::PCSData::PCSData	(	std::string const &	filename,
		pose::Pose const &	pose
	)

construct with filename

References protocols::abinitio::filename(), init_from_cml(), init_pcs_data_from_file(), and register_options().

PCSData() [2/3]

core::scoring::nmr::pcs::PCSData::PCSData

(

PCSData const &

other

)

copy constructor

References pcs_multiset_vec_.

~PCSData()

core::scoring::nmr::pcs::PCSData::~PCSData ( )

override

destructor

PCSData() [3/3]

core::scoring::nmr::pcs::PCSData::PCSData ( )

private

default constructor

Referenced by clone().

Member Function Documentation

clone()

basic::datacache::CacheableDataOP core::scoring::nmr::pcs::PCSData::clone ( ) const

override

References PCSData().

compute_score_all_tags()

Real core::scoring::nmr::pcs::PCSData::compute_score_all_tags	(	pose::Pose &	pose,
		utility::vector1< Real > &	scores_all_tags,
		utility::vector1< utility::vector1< PCSTensorCOP > > &	tensors_all_lanthanides
	)

compute the overall PCS score and individual scores for each tagging site

References number_tags_, pcs_multiset_vec_, and core::scoring::total_score.

get_number_tags()

Size core::scoring::nmr::pcs::PCSData::get_number_tags ( ) const

inline

References number_tags_.

Referenced by protocols::nmr::ParaNMRScoreMover::add_pcs_scores_to_scorefile(), protocols::nmr::pcs::PCSEnergy::calcualate_total_score_and_tensors(), protocols::nmr::pcs::PCSEnergy::setup_for_minimizing(), and protocols::nmr::pcs::PCSEnergy::show_additional_info().

get_pcs_multiset_vec() [1/2]

utility::vector1< PCSMultiSetOP >& core::scoring::nmr::pcs::PCSData::get_pcs_multiset_vec ( )

inline

References pcs_multiset_vec_.

Referenced by protocols::nmr::ParaNMRScoreMover::add_pcs_scores_to_scorefile(), protocols::nmr::pcs::PCSEnergy::calcualate_total_score_and_tensors(), protocols::nmr::pcs::PCSEnergy::setup_for_minimizing(), and protocols::nmr::pcs::PCSEnergy::show_additional_info().

get_pcs_multiset_vec() [2/2]

utility::vector1< PCSMultiSetOP > const& core::scoring::nmr::pcs::PCSData::get_pcs_multiset_vec ( ) const

inline

References pcs_multiset_vec_.

get_total_number_pcs()

Size core::scoring::nmr::pcs::PCSData::get_total_number_pcs

(

)

const

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

init_from_cml()

void core::scoring::nmr::pcs::PCSData::init_from_cml ( )

private

References optimize_tensors_.

Referenced by PCSData().

init_pcs_data_from_file()

void core::scoring::nmr::pcs::PCSData::init_pcs_data_from_file ( std::string const &  filename, pose::Pose const &  pose  )

private

utility function used during construction of PCSData object

References protocols::abinitio::filename(), core::conformation::membrane::in, core::conformation::named_atom_id_to_atom_id(), number_tags_, pcs_multiset_vec_, core::pose::Pose::pdb_info(), core::io::nmr::read_gridsearch_values_from_string(), core::io::nmr::read_key_value_pair_from_line(), core::io::nmr::read_pcs_dataset_params_list(), core::id::to_string(), and core::scoring::nmr::pcs::TR().

Referenced by PCSData().

operator=()

PCSData & core::scoring::nmr::pcs::PCSData::operator=

(

PCSData const &

rhs

)

assignment operator

References number_tags_, optimize_tensors_, and pcs_multiset_vec_.

optimize_tensors()

bool core::scoring::nmr::pcs::PCSData::optimize_tensors ( ) const

inline

References optimize_tensors_.

Referenced by protocols::nmr::pcs::PCSEnergy::calcualate_total_score_and_tensors().

register_options()

void core::scoring::nmr::pcs::PCSData::register_options ( )

private

register options

Referenced by PCSData().

show()

void core::scoring::nmr::pcs::PCSData::show

(

std::ostream &

TR

)

const

References core::pose::motif::a(), protocols::match::upstream::b, core::sequence::end, number_tags_, pcs_multiset_vec_, and protocols::frag_picker::tracer().

Member Data Documentation

number_tags_

Size core::scoring::nmr::pcs::PCSData::number_tags_

private

Referenced by compute_score_all_tags(), get_number_tags(), init_pcs_data_from_file(), operator=(), and show().

optimize_tensors_

bool core::scoring::nmr::pcs::PCSData::optimize_tensors_

private

Referenced by init_from_cml(), operator=(), and optimize_tensors().

pcs_multiset_vec_

utility::vector1< PCSMultiSetOP > core::scoring::nmr::pcs::PCSData::pcs_multiset_vec_

private

Referenced by compute_score_all_tags(), get_pcs_multiset_vec(), get_total_number_pcs(), init_pcs_data_from_file(), operator=(), PCSData(), and show().

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

• src/core/scoring/nmr/pcs/PCSData.hh
• src/core/scoring/nmr/pcs/PCSData.cc