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:

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)
ChemicalShiftAnisotropy &	operator= (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

typedef utility::vector1<core::scoring::CSA> core::scoring::ChemicalShiftAnisotropy::CSA_lines

typedef core::Size core::scoring::ChemicalShiftAnisotropy::Size

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

)

compute csa score for given pose (non-constant due to membrane)

References All_CSA_lines_, protocols::match::upstream::b, core::scoring::csa, core::chemical::element::F, core::scoring::CSA::f1ij_, core::scoring::CSA::f2ij_, core::scoring::CSA::f3ij_, core::scoring::nonconst_MembraneEmbed_from_pose(), core::scoring::MembraneEmbed::normal(), core::pack::dunbrack::product(), core::chemical::rings::q, core::pose::Pose::residue(), core::chemical::element::S, core::scoring::tr(), and protocols::kinmatch::xyz().

Referenced by core::energy_methods::ChemicalShiftAnisotropyEnergy::eval_csa().

CSA_lines const& core::scoring::ChemicalShiftAnisotropy::get_CSA_data ( ) const

inline

get the raw CSA data

References All_CSA_lines_.

Referenced by core::energy_methods::ChemicalShiftAnisotropyEnergy::eval_atom_derivative(), and core::energy_methods::ChemicalShiftAnisotropyEnergy::setup_for_minimizing().

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

References core::scoring::csa, protocols::abinitio::filename(), and core::scoring::tr().

Referenced by ChemicalShiftAnisotropy().

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

some internal buffers in

Referenced by ChemicalShiftAnisotropy(), compute_csascore(), get_CSA_data(), operator=(), read_CSA_file(), and show().

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

• src/core/scoring/ChemicalShiftAnisotropy.hh
• src/core/scoring/ChemicalShiftAnisotropy.cc