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

Functions
void	put_line3 (double *data, int dim, int x1, int x2, double line[], int dims[])
void	get_line3 (double *data, int dim, int x1, int x2, double line[], int dims[])
void	put_line4 (double *data, int dim, int x1, int x2, int x3, double line[], int dims[])
void	get_line4 (double *data, int dim, int x1, int x2, int x3, double line[], int dims[])
static double	InitialCausalCoefficient (double c[], long DataLength, double z, double Tolerance, bool Mirrored)
static double	InitialAntiCausalCoefficient (double c[], long DataLength, double z, double Tolerance, bool Mirrored)
void	ConvertToInterpolationCoefficients (double c[], long DataLength, double z[], long NbPoles, double Tolerance, bool Mirrored)
int	compute_coefficients3 (double *data, int dims[3])
int	grad3 (double grad[3], double *Bcoeff, int dims[3], double X[3])
double	interp3 (double *Bcoeff, int dims[3], double X[3])
int	compute_coefficients4 (double *data, int dims[4])
int	grad4 (double grad[4], double *Bcoeff, int dims[4], double X[4])
double	interp4 (double *Bcoeff, int dims[4], double X[4])
int	compute_coefficients4 (double *data, int dims[3])

Function Documentation

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

References ConvertToInterpolationCoefficients(), get_line3(), core::scoring::func::L(), and put_line3().

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

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

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

References ConvertToInterpolationCoefficients(), get_line4(), core::scoring::func::L(), put_line4(), and w().

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

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

References InitialAntiCausalCoefficient(), InitialCausalCoefficient(), and core::scoring::func::L().

Referenced by compute_coefficients3(), and compute_coefficients4().

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

Referenced by compute_coefficients3().

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

Referenced by compute_coefficients4().

int core::scoring::electron_density::SplineInterp::grad3	(	double	grad[3],
		double *	Bcoeff,
		int	dims[3],
		double	X[3]
	)

References j, core::scoring::func::L(), w(), and wt.

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

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

References j, l, core::scoring::func::L(), w(), and wt.

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

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

static

References core::scoring::func::L(), and log().

Referenced by ConvertToInterpolationCoefficients().

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

static

References core::scoring::func::L(), and log().

Referenced by ConvertToInterpolationCoefficients().

double core::scoring::electron_density::SplineInterp::interp3	(	double *	Bcoeff,
		int	dims[3],
		double	X[3]
	)

References j, core::scoring::func::L(), w(), and wt.

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

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

References j, l, core::scoring::func::L(), w(), and wt.

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

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

Referenced by compute_coefficients3().

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

Referenced by compute_coefficients4().