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core::scoring::ChemicalShiftAnisotropy Class Reference

ChemicalShiftAnisotropys are mainly handled by this class related classed: CSA — a single line in an CSA file - representing a single csa coupling ChemicalShiftAnisotropyEnergy – an energy method which triggers computations handled by this class. More...

#include <ChemicalShiftAnisotropy.hh>

Inheritance diagram for core::scoring::ChemicalShiftAnisotropy:
Inheritance graph
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Public Types

typedef core::Size Size
 
typedef utility::vector1
< core::scoring::CSA
CSA_lines
 

Public Member Functions

 ChemicalShiftAnisotropy (std::string const &filename="")
 standard c'stor – will access option -in:file:csa to read CSA data More...
 
 ChemicalShiftAnisotropy (ChemicalShiftAnisotropy const &other)
 
ChemicalShiftAnisotropyoperator= (ChemicalShiftAnisotropy const &other)
 
 ~ChemicalShiftAnisotropy () override=default
 
basic::datacache::CacheableDataOP clone () const override
 
core::Real compute_csascore (core::pose::Pose &pose)
 compute csa score for given pose (non-constant due to membrane) More...
 
void show (std::ostream &) const
 
CSA_lines const & get_CSA_data () const
 get the raw CSA data More...
 

Private Member Functions

void read_CSA_file (std::string const &filename)
 read CSA data from file More...
 
void read_CSA_file ()
 

Private Attributes

CSA_lines All_CSA_lines_
 some internal buffers in More...
 

Detailed Description

ChemicalShiftAnisotropys are mainly handled by this class related classed: CSA — a single line in an CSA file - representing a single csa coupling ChemicalShiftAnisotropyEnergy – an energy method which triggers computations handled by this class.

Member Typedef Documentation

Constructor & Destructor Documentation

core::scoring::ChemicalShiftAnisotropy::ChemicalShiftAnisotropy ( std::string const &  filename = "")
inline

standard c'stor – will access option -in:file:csa to read CSA data

References protocols::abinitio::filename(), and read_CSA_file().

core::scoring::ChemicalShiftAnisotropy::ChemicalShiftAnisotropy ( ChemicalShiftAnisotropy const &  other)

References All_CSA_lines_.

core::scoring::ChemicalShiftAnisotropy::~ChemicalShiftAnisotropy ( )
overridedefault

Member Function Documentation

basic::datacache::CacheableDataOP core::scoring::ChemicalShiftAnisotropy::clone ( ) const
inlineoverride
Real core::scoring::ChemicalShiftAnisotropy::compute_csascore ( core::pose::Pose pose)
CSA_lines const& core::scoring::ChemicalShiftAnisotropy::get_CSA_data ( ) const
inline
ChemicalShiftAnisotropy & core::scoring::ChemicalShiftAnisotropy::operator= ( ChemicalShiftAnisotropy const &  other)

References All_CSA_lines_.

void core::scoring::ChemicalShiftAnisotropy::read_CSA_file ( std::string const &  filename)
private

read CSA data from file

References All_CSA_lines_, and core::scoring::tr().

void core::scoring::ChemicalShiftAnisotropy::read_CSA_file ( )
private
void core::scoring::ChemicalShiftAnisotropy::show ( std::ostream &  out) const

References All_CSA_lines_.

Referenced by core::scoring::operator<<().

Member Data Documentation

CSA_lines core::scoring::ChemicalShiftAnisotropy::All_CSA_lines_
private

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