#include <FiberDiffraction.hh>

Inheritance diagram for core::scoring::fiber_diffraction::FiberDiffraction:

Public Member Functions
	FiberDiffraction ()
	constructor More...

	~FiberDiffraction () override
	Automatically generated virtual destructor for class deriving directly from VirtualBase. More...

void	init ()
	Initialize map from cmd line options. More...

bool	loadFiberDiffractionData (std::string layer_lines, core::Real const &c, core::Real const &res_cutoff_high, core::Real const &res_cutoff_low)
	Load fiber diffraction layer lines. More...

bool	loadFiberDiffractionData (std::istream &input, std::string layer_lines, core::Real const &c, core::Real const &res_cutoff_high, core::Real const &res_cutoff_low)

bool	trimFiberDiffractionData (core::Real const &c, core::Real const &res_cutoff_high, core::Real const &res_cutoff_low)
	Load fiber diffraction layer lines. More...

bool	setupBesselOrder ()

bool	isFiberDataLoaded () const

void	getAllFiberData (utility::vector0< utility::vector1< core::Real > >::iterator &layer_lines_I_it, utility::vector0< utility::vector1< core::Real > >::iterator &layer_lines_R_it, utility::vector0< utility::vector0< int > >::iterator &nvals_it, core::Size &lmax_, core::Size &Rmax_)

void	getIntensities (utility::vector0< utility::vector1< core::Real > >::iterator &layer_lines_I_it)

void	getReciprocalRs (utility::vector0< utility::vector1< core::Real > >::iterator &layer_lines_R_it)

void	getNVals (utility::vector0< utility::vector0< int > >::iterator &nvals_it)

Private Attributes
bool	isLoaded

core::Real	c_

core::Real	res_cutoff_high_

core::Real	res_cutoff_low_

core::Size	lmax

core::Size	Rmax

utility::vector0 < utility::vector1< core::Real > >	original_layer_lines_I

utility::vector0 < utility::vector1< core::Real > >	original_layer_lines_R

utility::vector0 < utility::vector1< core::Real > >	layer_lines_I

utility::vector0 < utility::vector1< core::Real > >	layer_lines_R

utility::vector0 < utility::vector0< int > >	nvals

Constructor & Destructor Documentation

core::scoring::fiber_diffraction::FiberDiffraction::FiberDiffraction ( )

constructor

null constructor

References core::init::init().

core::scoring::fiber_diffraction::FiberDiffraction::~FiberDiffraction ( )

overridedefault

Automatically generated virtual destructor for class deriving directly from VirtualBase.

Member Function Documentation

void core::scoring::fiber_diffraction::FiberDiffraction::getAllFiberData	(	utility::vector0< utility::vector1< core::Real > >::iterator &	layer_lines_I_it,
		utility::vector0< utility::vector1< core::Real > >::iterator &	layer_lines_R_it,
		utility::vector0< utility::vector0< int > >::iterator &	nvals_it,
		core::Size &	lmax_,
		core::Size &	Rmax_
	)

inline

References layer_lines_I, layer_lines_R, lmax, nvals, and Rmax.

Referenced by core::energy_methods::FiberDiffractionEnergy::setup_for_derivatives(), core::energy_methods::FiberDiffractionEnergy::setup_for_scoring(), and core::energy_methods::FiberDiffractionEnergyDens::setup_for_scoring().

void core::scoring::fiber_diffraction::FiberDiffraction::getIntensities ( utility::vector0< utility::vector1< core::Real > >::iterator & layer_lines_I_it )

inline

References layer_lines_I.

void core::scoring::fiber_diffraction::FiberDiffraction::getNVals ( utility::vector0< utility::vector0< int > >::iterator & nvals_it )

inline

References nvals.

void core::scoring::fiber_diffraction::FiberDiffraction::getReciprocalRs ( utility::vector0< utility::vector1< core::Real > >::iterator & layer_lines_R_it )

inline

References layer_lines_R.

void core::scoring::fiber_diffraction::FiberDiffraction::init ( void )

Initialize map from cmd line options.

bool core::scoring::fiber_diffraction::FiberDiffraction::isFiberDataLoaded ( ) const

inline

References isLoaded.

Referenced by core::scoring::fiber_diffraction::getFiberDiffractionData_legacy().

bool core::scoring::fiber_diffraction::FiberDiffraction::loadFiberDiffractionData	(	std::string	layer_lines,
		core::Real const &	c,
		core::Real const &	res_cutoff_high,
		core::Real const &	res_cutoff_low
	)

Load fiber diffraction layer lines.

Referenced by core::scoring::fiber_diffraction::getFiberDiffractionData_legacy().

bool core::scoring::fiber_diffraction::FiberDiffraction::loadFiberDiffractionData	(	std::istream &	input,
		std::string	layer_lines,
		core::Real const &	c,
		core::Real const &	res_cutoff_high,
		core::Real const &	res_cutoff_low
	)

References core::chemical::element::I, and core::scoring::fiber_diffraction::TR().

bool core::scoring::fiber_diffraction::FiberDiffraction::setupBesselOrder ( )

References core::pose::motif::a(), protocols::match::upstream::b, and core::scoring::fiber_diffraction::TR().

Referenced by core::scoring::fiber_diffraction::getFiberDiffractionData_legacy().

bool core::scoring::fiber_diffraction::FiberDiffraction::trimFiberDiffractionData	(	core::Real const &	c,
		core::Real const &	res_cutoff_high,
		core::Real const &	res_cutoff_low
	)