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

#include <PREData.hh>

Inheritance diagram for core::scoring::nmr::pre::PREData:
Inheritance graph
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Public Member Functions

 PREData (std::string const &filename, pose::Pose const &pose)
 constructor with filename More...
 
 PREData (PREData const &other)
 copy constructor More...
 
PREDataoperator= (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< PREMultiSetOPpre_multiset_vec_
 
Size number_spinlabel_sites_
 

Constructor & Destructor Documentation

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

constructor with filename

References init_pre_data_from_file(), and register_options().

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

copy constructor

References pre_multiset_vec_.

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

destructor

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

default constructor

Referenced by clone().

Member Function Documentation

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

References PREData().

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.

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

References pre_multiset_vec_.

Size core::scoring::nmr::pre::PREData::get_total_number_pre ( ) const
void core::scoring::nmr::pre::PREData::init_pre_data_from_file ( std::string const &  filename,
pose::Pose const &  pose 
)
private
PREData & core::scoring::nmr::pre::PREData::operator= ( PREData const &  rhs)

assignment operator

References number_spinlabel_sites_, and pre_multiset_vec_.

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

register options

Referenced by PREData().

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

Member Data Documentation

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

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