#include <PolycubicSpline.hh>

Inheritance diagram for numeric::interpolation::spline::PolycubicSpline< N >:

Public Types
typedef PolycubicSplineBase	parent

Public Types inherited from numeric::interpolation::spline::PolycubicSplineBase
typedef numeric::Size	Size

Public Member Functions
	PolycubicSpline ()
	construct generic PolycubicSpline More...

	PolycubicSpline (PolycubicSpline const &src)
	copy constructor More...

PolycubicSplineBaseOP	clone () const override
	Implementation of pure virtual clone() function from base class: returns an owning pointer to a copy of this object. More...

MathNTensor< Real, N > const &	get_deriv (Size n) const

Size	dimensionality () const

utility::fixedsizearray1< Real,(1<< N) >	get_all_derivs (utility::fixedsizearray1< Size, N > const &indices)

Real	F (utility::fixedsizearray1< Real, N > const &xs) const
	return value at certain (x, y, z) More...

Real	dFdxi (Size n, utility::fixedsizearray1< Real, N > const &xs) const
	return partial derivative at certain (x, y, z) for x More...

utility::fixedsizearray1< Real, N >	dFdall (utility::fixedsizearray1< Real, N > const &xs) const

void	train (utility::fixedsizearray1< BorderFlag, N > const &BORDER, utility::fixedsizearray1< double, N > const &START, utility::fixedsizearray1< double, N > const &DELTA, MathNTensor< Real, N > const &RESULTS, utility::fixedsizearray1< bool, N > const &LINCONT, utility::fixedsizearray1< std::pair< Real, Real >, N > const &FIRSTBE)
	Train PolycubicSpline. More...

Public Member Functions inherited from numeric::interpolation::spline::PolycubicSplineBase
	PolycubicSplineBase ()
	Construct generic PolycubicSplineBase. More...

	PolycubicSplineBase (Size const dimensionality_in)
	Initialization constructor. More...

virtual	~PolycubicSplineBase ()
	Virtual destructor needed for polymorphism. More...

Size	dimensionality () const
	Get the dimensionality of the derived class. More...

Private Attributes
utility::fixedsizearray1< BorderFlag, N >	border_
	controls the behavior at x/y_0 and x/y_dim-1 More...

utility::fixedsizearray1< Real, N >	start_

utility::fixedsizearray1< Real, N >	delta_
	gives the arguments as a sequence of equidistant points More...

utility::fixedsizearray1< MathNTensor< Real, N >,(1<< N) >	n_derivs_

utility::fixedsizearray1< std::pair< Real, Real >, N >	firstbe_
	first order derivative at x_0/dim-1, y_0/dim-1, z_0/dim-1 can be set for BorderFlag FIRSTDER More...

utility::fixedsizearray1< bool, N >	LinCont_
	if the argument x is outside the range decide if the spline should be continued linearly More...

Additional Inherited Members
Protected Member Functions inherited from numeric::interpolation::spline::PolycubicSplineBase
void	set_dimensionality (Size const dimensionality_in)
	Allow derived class to set the dimensionality. More...

Member Typedef Documentation

◆ parent

template<Size N>

typedef PolycubicSplineBase numeric::interpolation::spline::PolycubicSpline< N >::parent

Constructor & Destructor Documentation

◆ PolycubicSpline() [1/2]

template<Size N>

numeric::interpolation::spline::PolycubicSpline< N >::PolycubicSpline ( )

inline

construct generic PolycubicSpline

◆ PolycubicSpline() [2/2]

template<Size N>

numeric::interpolation::spline::PolycubicSpline< N >::PolycubicSpline ( PolycubicSpline< N > const & src )

inline

copy constructor

Member Function Documentation

◆ clone()

template<Size N>

PolycubicSplineBaseOP numeric::interpolation::spline::PolycubicSpline< N >::clone ( ) const

inlineoverridevirtual

Implementation of pure virtual clone() function from base class: returns an owning pointer to a copy of this object.

Implements numeric::interpolation::spline::PolycubicSplineBase.

◆ dFdall()

template<Size N>

utility::fixedsizearray1< Real, N > numeric::interpolation::spline::PolycubicSpline< N >::dFdall ( utility::fixedsizearray1< Real, N > const & xs ) const

Returns: partial derivatives at (x1, x2, ... xn)

References kmeans_adaptive_kernel_density_bb_dependent_rotlib::n, N, test.T040_Types::values, and kmeans_adaptive_kernel_density_bb_dependent_rotlib::xs.

◆ dFdxi()

template<Size N>

double numeric::interpolation::spline::PolycubicSpline< N >::dFdxi	(	Size	n,
		utility::fixedsizearray1< Real, N > const &	xs
	)		const

return partial derivative at certain (x, y, z) for x

Returns: partial derivative at (x1, x2, ... xn) for var i

References bin_torsions::bins, numeric::interpolation::spline::e_Periodic, create_a3b_hbs::i, create_a3b_hbs::ii, enumerate_junctions::int, kmeans_adaptive_kernel_density_bb_dependent_rotlib::n, N, make_symmdef_file_denovo::pos, numeric::interpolation::spline::sqr(), value, and kmeans_adaptive_kernel_density_bb_dependent_rotlib::xs.

Referenced by numeric::interpolation::spline::hokey_template_workaround().

◆ dimensionality()

template<Size N>

Size numeric::interpolation::spline::PolycubicSpline< N >::dimensionality ( ) const

inline

References N.

◆ F()

template<Size N>

double numeric::interpolation::spline::PolycubicSpline< N >::F ( utility::fixedsizearray1< Real, N > const & xs ) const

return value at certain (x, y, z)

Returns: value at (x1, x2, ... xn)

References bin_torsions::bins, numeric::interpolation::spline::e_Periodic, ObjexxFCL::format::F(), create_a3b_hbs::ii, enumerate_junctions::int, N, make_symmdef_file_denovo::pos, numeric::interpolation::spline::sqr(), value, and kmeans_adaptive_kernel_density_bb_dependent_rotlib::xs.

Referenced by numeric::interpolation::spline::hokey_template_workaround().

◆ get_all_derivs()

template<Size N>

utility::fixedsizearray1< Real, ( 1 << N ) > numeric::interpolation::spline::PolycubicSpline< N >::get_all_derivs ( utility::fixedsizearray1< Size, N > const & indices )

inline

References create_a3b_hbs::i, internal_coordinates::indices, N, and numeric::interpolation::spline::PolycubicSpline< N >::n_derivs_.

◆ get_deriv()

template<Size N>

MathNTensor< Real, N > const& numeric::interpolation::spline::PolycubicSpline< N >::get_deriv ( Size n ) const

inline

get the second order derivatives of the spline for 3 dimensions, you would pass 1-8 and get values, z, y, yz, x, xz, xy, xyz

References kmeans_adaptive_kernel_density_bb_dependent_rotlib::n, and numeric::interpolation::spline::PolycubicSpline< N >::n_derivs_.

◆ train()

template<Size N>

void numeric::interpolation::spline::PolycubicSpline< N >::train	(	utility::fixedsizearray1< BorderFlag, N > const &	BORDER,
		utility::fixedsizearray1< double, N > const &	START,
		utility::fixedsizearray1< double, N > const &	DELTA,
		MathNTensor< Real, N > const &	RESULTS,
		utility::fixedsizearray1< bool, N > const &	LINCONT,
		utility::fixedsizearray1< std::pair< Real, Real >, N > const &	FIRSTBE
	)

Train PolycubicSpline.

train PolycubicSpline

Returns: value and derivative at (x, y)

This initializes the PolycubicSpline, given a MathNTensor of data and various other objects that provide some setup information. This is necessary before using the PolycubicSpline for interpolation.

Parameters

[in]	BORDER	A vector of enums specifying whether each dimension terminates or wraps around. See numeric/interpolation/spline/CubicSpline.fwd.hh for the enum options.
[in]	START	The start values – i.e. the coordinates of the first point, used to specify an offset from 0 if the grid points aren't aligned to {0,0,0...,0}.
[in]	DELTA	The dimensions of each bin.
[in]	RESULTS	The training data, as an N-dimensional tensor (where N >= 3).
[in]	LINCONT	A vector of booleans that determines what should happen if coordinates are outside of the range of RESULTS. If true, a dimension is extrapolated linearly.
[in]	FIRSTBE	In the case of non-periodic first-derivative-smoothed ends to the range, the first derivatives for each dimension at the edges can be specified as a vector of pairs of Reals. Pass a vector of pairs of {0, 0} if unused.