core::scoring::DipolarCoupling Class Reference

DipolarCouplings are mainly handled by this class related classed: DC — a single line in an DC file - representing a single dc coupling DipolarCouplingEnergy – an energy method which triggers computations handled by this class. More...

#include <DipolarCoupling.hh>

Inheritance diagram for core::scoring::DipolarCoupling:

Public Types
typedef core::Size	Size
typedef utility::vector1 < core::scoring::DC >	DC_lines

Public Member Functions
	DipolarCoupling (std::string const &filename="")
	standard c'stor – will access option -in:file:dc to read DC data More...
	DipolarCoupling (DipolarCoupling const &other)
DipolarCoupling &	operator= (DipolarCoupling const &other)
	~DipolarCoupling () override=default
basic::datacache::CacheableDataOP	clone () const override
core::Real	compute_dcscore (core::pose::Pose &pose)
	compute dc score for given pose (non-constant due to membrane) More...
void	show (std::ostream &) const
DC_lines const &	get_DC_data () const
	get the raw DC data More...

Private Member Functions
void	read_DC_file (std::string const &filename)
	read DC data from file More...
void	read_DC_file ()

Private Attributes
DC_lines	All_DC_lines_
	some internal buffers in More...

Detailed Description

DipolarCouplings are mainly handled by this class related classed: DC — a single line in an DC file - representing a single dc coupling DipolarCouplingEnergy – an energy method which triggers computations handled by this class.

Member Typedef Documentation

typedef utility::vector1<core::scoring::DC> core::scoring::DipolarCoupling::DC_lines

typedef core::Size core::scoring::DipolarCoupling::Size

Constructor & Destructor Documentation

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

inline

standard c'stor – will access option -in:file:dc to read DC data

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

core::scoring::DipolarCoupling::DipolarCoupling

(

DipolarCoupling const &

other

)

References All_DC_lines_.

core::scoring::DipolarCoupling::~DipolarCoupling ( )

overridedefault

Member Function Documentation

basic::datacache::CacheableDataOP core::scoring::DipolarCoupling::clone ( ) const

inlineoverride

Real core::scoring::DipolarCoupling::compute_dcscore

(

core::pose::Pose &

pose

)

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

References All_DC_lines_, core::scoring::dc, core::scoring::DC::f1ij_, core::scoring::DC::f2ij_, core::scoring::nonconst_MembraneEmbed_from_pose(), core::scoring::MembraneEmbed::normal(), core::pose::Pose::residue(), core::scoring::tr(), and protocols::kinmatch::xyz().

Referenced by core::energy_methods::DipolarCouplingEnergy::eval_dc().

DC_lines const& core::scoring::DipolarCoupling::get_DC_data ( ) const

inline

get the raw DC data

References All_DC_lines_.

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

DipolarCoupling & core::scoring::DipolarCoupling::operator=

(

DipolarCoupling const &

other

)

References All_DC_lines_.

void core::scoring::DipolarCoupling::read_DC_file ( std::string const &  filename )

private

read DC data from file

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

void core::scoring::DipolarCoupling::read_DC_file ( )

private

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

Referenced by DipolarCoupling().

void core::scoring::DipolarCoupling::show

(

std::ostream &

out

)

const

References All_DC_lines_.

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

Member Data Documentation

DC_lines core::scoring::DipolarCoupling::All_DC_lines_

private

some internal buffers in

Referenced by compute_dcscore(), DipolarCoupling(), get_DC_data(), operator=(), read_DC_file(), and show().

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

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