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Public Member Functions | Private Member Functions | Private Attributes | List of all members
core::scoring::nmr::pcs::PCSData Class Reference

#include <PCSData.hh>

Inheritance diagram for core::scoring::nmr::pcs::PCSData:
Inheritance graph
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Public Member Functions

 PCSData (std::string const &filename, pose::Pose const &pose)
 construct with filename More...
 
 PCSData (PCSData const &other)
 copy constructor More...
 
PCSDataoperator= (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< PCSMultiSetOPpcs_multiset_vec_
 
Size number_tags_
 
bool optimize_tensors_
 

Constructor & Destructor Documentation

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

construct with filename

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

core::scoring::nmr::pcs::PCSData::PCSData ( PCSData const &  other)

copy constructor

References pcs_multiset_vec_.

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

destructor

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

default constructor

Referenced by clone().

Member Function Documentation

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

References PCSData().

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.

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

References pcs_multiset_vec_.

Size core::scoring::nmr::pcs::PCSData::get_total_number_pcs ( ) const
void core::scoring::nmr::pcs::PCSData::init_from_cml ( )
private

References optimize_tensors_.

Referenced by PCSData().

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

assignment operator

References number_tags_, optimize_tensors_, and pcs_multiset_vec_.

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

References optimize_tensors_.

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

register options

Referenced by PCSData().

void core::scoring::nmr::pcs::PCSData::show ( std::ostream &  TR) const

Member Data Documentation

Size core::scoring::nmr::pcs::PCSData::number_tags_
private
bool core::scoring::nmr::pcs::PCSData::optimize_tensors_
private
utility::vector1< PCSMultiSetOP > core::scoring::nmr::pcs::PCSData::pcs_multiset_vec_
private

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