gmx::anonymous_namespace{quadraticsplinetable.cpp} Namespace Reference

Functions
void	fillSingleQuadraticSplineTableData (const std::function< double(double)> &function, const std::function< double(double)> &derivative, const std::pair< real, real > &range, double spacing, std::vector< real > *functionTableData, std::vector< real > *derivativeTableData)
	Construct the data for a single quadratic table from analytical functions. More...
void	fillSingleQuadraticSplineTableData (ArrayRef< const double > function, ArrayRef< const double > derivative, double inputSpacing, const std::pair< real, real > &range, double spacing, std::vector< real > *functionTableData, std::vector< real > *derivativeTableData)
	Construct the data for a single quadratic table from vector data. More...
void	fillDdfzTableData (const std::vector< real > &functionTableData, const std::vector< real > &derivativeTableData, std::vector< real > *ddfzTableData)
	Create merged DDFZ vector from function & derivative data. More...

Function Documentation

void gmx::anonymous_namespace{quadraticsplinetable.cpp}::fillDdfzTableData	(	const std::vector< real > &	functionTableData,
		const std::vector< real > &	derivativeTableData,
		std::vector< real > *	ddfzTableData
	)

Create merged DDFZ vector from function & derivative data.

Parameters

functionTableData	Function values
derivativeTableData	Derivative values. We have already subtracted the small third derivative component when calling this function, but in practice it is just an arbitrary vector here.
ddfzTableData	Vector four times longer, filled with the derivative, the difference to the next derivative point, the function value, and zero.

Exceptions

If	the vector lengths do not match.

void gmx::anonymous_namespace{quadraticsplinetable.cpp}::fillSingleQuadraticSplineTableData	(	const std::function< double(double)> &	function,
		const std::function< double(double)> &	derivative,
		const std::pair< real, real > &	range,
		double	spacing,
		std::vector< real > *	functionTableData,
		std::vector< real > *	derivativeTableData
	)

Construct the data for a single quadratic table from analytical functions.

Parameters

[in]	function	Analytical function
[in]	derivative	Analytical derivative
[in]	range	Upper/lower limit of region to tabulate
[in]	spacing	Distance between table points
[out]	functionTableData	Output table with function data
[out]	derivativeTableData	OUtput table with (adjusted) derivative data

void gmx::anonymous_namespace{quadraticsplinetable.cpp}::fillSingleQuadraticSplineTableData	(	ArrayRef< const double >	function,
		ArrayRef< const double >	derivative,
		double	inputSpacing,
		const std::pair< real, real > &	range,
		double	spacing,
		std::vector< real > *	functionTableData,
		std::vector< real > *	derivativeTableData
	)

Construct the data for a single quadratic table from vector data.

Parameters

[in]	function	Input vector with function data
[in]	derivative	Input vector with derivative data
[in]	inputSpacing	Distance between points in input vectors
[in]	range	Upper/lower limit of region to tabulate
[in]	spacing	Distance between table points
[out]	functionTableData	Output table with function data
[out]	derivativeTableData	OUtput table with (adjusted) derivative data