core::scoring::electron_density::SplineInterp Namespace Reference

Functions
void	put_line3 (core::Real *data, int dim, int x1, int x2, const core::Real line[], const int dims[])
void	get_line3 (core::Real *data, int dim, int x1, int x2, core::Real line[], const int dims[])
void	put_line4 (core::Real *data, int dim, int x1, int x2, int x3, const core::Real line[], const int dims[])
void	get_line4 (core::Real *data, int dim, int x1, int x2, int x3, core::Real line[], const int dims[])
static core::Real	InitialCausalCoefficient (const core::Real c[], long DataLength, core::Real z, core::Real Tolerance, bool Mirrored)
static core::Real	InitialAntiCausalCoefficient (const core::Real c[], long DataLength, core::Real z, core::Real Tolerance, bool Mirrored)
void	ConvertToInterpolationCoefficients (core::Real c[], long DataLength, core::Real z[], long NbPoles, core::Real Tolerance, bool Mirrored)
int	compute_coefficients3 (core::Real *data, int dims[3], bool mirrored)
int	grad3 (core::Real grad[3], const core::Real *Bcoeff, const int dims[3], core::Real X[3], bool mirrored)
core::Real	interp3 (const core::Real *Bcoeff, const int dims[3], core::Real X[3], bool mirrored)
int	compute_coefficients4 (core::Real *data, int dims[4])
int	grad4 (core::Real grad[4], const core::Real *Bcoeff, const int dims[4], core::Real X[4])
core::Real	interp4 (const core::Real *Bcoeff, const int dims[4], core::Real X[4])
template<class S >
core::Real	interp3 (const S *Bcoeff, const int dims[3], core::Real X[3], bool mirrored=false)
template<class S >
int	grad3 (core::Real grad[3], const S *Bcoeff, const int dims[3], core::Real X[3], bool mirrored=false)
int	compute_coefficients4 (core::Real *data, int dims[3])

Function Documentation

int core::scoring::electron_density::SplineInterp::compute_coefficients3	(	core::Real *	data,
		int	dims[3],
		bool	mirrored
	)

References ConvertToInterpolationCoefficients(), get_line3(), protocols::features::L, and put_line3().

Referenced by core::scoring::electron_density_atomwise::ElectronDensityAtomwise::spline_coeffs(), and core::scoring::electron_density::spline_coeffs().

int core::scoring::electron_density::SplineInterp::compute_coefficients4	(	core::Real *	data,
		int	dims[3]
	)

int core::scoring::electron_density::SplineInterp::compute_coefficients4	(	core::Real *	data,
		int	dims[4]
	)

References ConvertToInterpolationCoefficients(), get_line4(), protocols::features::L, and put_line4().

Referenced by core::scoring::electron_density::spline_coeffs().

void core::scoring::electron_density::SplineInterp::ConvertToInterpolationCoefficients	(	core::Real	c[],
		long	DataLength,
		core::Real	z[],
		long	NbPoles,
		core::Real	Tolerance,
		bool	Mirrored
	)

References InitialAntiCausalCoefficient(), InitialCausalCoefficient(), and protocols::features::L.

Referenced by compute_coefficients3(), and compute_coefficients4().

void core::scoring::electron_density::SplineInterp::get_line3	(	core::Real *	data,
		int	dim,
		int	x1,
		int	x2,
		core::Real	line[],
		const int	dims[]
	)

Referenced by compute_coefficients3().

void core::scoring::electron_density::SplineInterp::get_line4	(	core::Real *	data,
		int	dim,
		int	x1,
		int	x2,
		int	x3,
		core::Real	line[],
		const int	dims[]
	)

Referenced by compute_coefficients4().

template<class S >

int core::scoring::electron_density::SplineInterp::grad3	(	core::Real	grad[3],
		const S *	Bcoeff,
		const int	dims[3],
		core::Real	X[3],
		bool	mirrored = false
	)

References protocols::features::L, and core::chemical::element::S.

int core::scoring::electron_density::SplineInterp::grad3	(	core::Real	grad[3],
		const core::Real *	Bcoeff,
		const int	dims[3],
		core::Real	X[3],
		bool	mirrored
	)

References protocols::comparative_modeling::features::X.

Referenced by core::scoring::electron_density::interp_dspline().

int core::scoring::electron_density::SplineInterp::grad4	(	core::Real	grad[4],
		const core::Real *	Bcoeff,
		const int	dims[4],
		core::Real	X[4]
	)

References protocols::features::L.

Referenced by core::scoring::electron_density::interp_dspline().

static core::Real core::scoring::electron_density::SplineInterp::InitialAntiCausalCoefficient ( const core::Real  c[], long  DataLength, core::Real  z, core::Real  Tolerance, bool  Mirrored  )

static

References protocols::features::L.

Referenced by ConvertToInterpolationCoefficients().

static core::Real core::scoring::electron_density::SplineInterp::InitialCausalCoefficient ( const core::Real  c[], long  DataLength, core::Real  z, core::Real  Tolerance, bool  Mirrored  )

static

References protocols::features::L.

Referenced by ConvertToInterpolationCoefficients().

template<class S >

core::Real core::scoring::electron_density::SplineInterp::interp3	(	const S *	Bcoeff,
		const int	dims[3],
		core::Real	X[3],
		bool	mirrored = false
	)

References protocols::features::L, and core::chemical::element::S.

core::Real core::scoring::electron_density::SplineInterp::interp3	(	const core::Real *	Bcoeff,
		const int	dims[3],
		core::Real	X[3],
		bool	mirrored
	)

References protocols::comparative_modeling::features::X.

Referenced by core::energy_methods::MPCbetaEnergy::compute_mpcbeta_score(), core::scoring::MembranePotential::evaluate_cbeta(), core::scoring::electron_density::interp_spline(), and core::scoring::electron_density_atomwise::ElectronDensityAtomwise::spline_interpolation().

core::Real core::scoring::electron_density::SplineInterp::interp4	(	const core::Real *	Bcoeff,
		const int	dims[4],
		core::Real	X[4]
	)

References protocols::features::L.

Referenced by core::energy_methods::MPCbetaEnergy::compute_mpcbeta_score(), core::scoring::MembranePotential::evaluate_cbeta(), and core::scoring::electron_density::interp_spline().

void core::scoring::electron_density::SplineInterp::put_line3	(	core::Real *	data,
		int	dim,
		int	x1,
		int	x2,
		const core::Real	line[],
		const int	dims[]
	)

Referenced by compute_coefficients3().

void core::scoring::electron_density::SplineInterp::put_line4	(	core::Real *	data,
		int	dim,
		int	x1,
		int	x2,
		int	x3,
		const core::Real	line[],
		const int	dims[]
	)

Referenced by compute_coefficients4().