Gromacs  2020.1
gmx::anonymous_namespace{cubicsplinetable.cpp} Namespace Reference

## Functions

void calculateCubicSplineCoefficients (double functionValue0, double functionValue1, double derivativeValue0, double derivativeValue1, double spacing, double *Y, double *F, double *G, double *H)
Calculate table elements from function/derivative data. More...

void cubicSplineInterpolationFromFunctionAndDerivative (double functionValue0, double functionValue1, double derivativeValue0, double derivativeValue1, double spacing, double eps, double *interpolatedFunctionValue, double *interpolatedDerivativeValue)
Perform cubic spline interpolation in interval from function/derivative. More...

void fillSingleCubicSplineTableData (const std::function< double(double)> &function, const std::function< double(double)> &derivative, const std::pair< real, real > &range, double spacing, std::vector< real > *yfghTableData)
Construct the data for a single cubic table from analytical functions. More...

void fillSingleCubicSplineTableData (ArrayRef< const double > function, ArrayRef< const double > derivative, double inputSpacing, const std::pair< real, real > &range, double spacing, std::vector< real > *yfghTableData)
Construct the data for a single cubic table from vector data. More...

## Function Documentation

 void gmx::anonymous_namespace{cubicsplinetable.cpp}::calculateCubicSplineCoefficients ( double functionValue0, double functionValue1, double derivativeValue0, double derivativeValue1, double spacing, double * Y, double * F, double * G, double * H )

Calculate table elements from function/derivative data.

Parameters
 functionValue0 Function value for the present table index functionValue1 Function value for the next table index derivativeValue0 Derivative value for the present table index derivativeValue1 Derivative value for the next table index spacing Distance between table points Y Function value for table index F Component to multiply with offset eps G Component to multiply with eps^2 H Component to multiply with eps^3
 void gmx::anonymous_namespace{cubicsplinetable.cpp}::cubicSplineInterpolationFromFunctionAndDerivative ( double functionValue0, double functionValue1, double derivativeValue0, double derivativeValue1, double spacing, double eps, double * interpolatedFunctionValue, double * interpolatedDerivativeValue )

Perform cubic spline interpolation in interval from function/derivative.

Parameters
 functionValue0 Function value for the present table index functionValue1 Function value for the next table index derivativeValue0 Derivative value for the present table index derivativeValue1 Derivative value for the next table index spacing Distance between table points eps Offset from lower table point for evaluation [out] interpolatedFunctionValue Output function value [out] interpolatedDerivativeValue Output derivative value
 void gmx::anonymous_namespace{cubicsplinetable.cpp}::fillSingleCubicSplineTableData ( const std::function< double(double)> & function, const std::function< double(double)> & derivative, const std::pair< real, real > & range, double spacing, std::vector< real > * yfghTableData )

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

Parameters
 [in] function Analytical functiojn [in] derivative Analytical derivative [in] range Upper/lower limit of region to tabulate [in] spacing Distance between table points [out] yfghTableData Output cubic spline table with Y,F,G,H entries
 void gmx::anonymous_namespace{cubicsplinetable.cpp}::fillSingleCubicSplineTableData ( ArrayRef< const double > function, ArrayRef< const double > derivative, double inputSpacing, const std::pair< real, real > & range, double spacing, std::vector< real > * yfghTableData )

Construct the data for a single cubic 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] yfghTableData Output cubic spline table with Y,F,G,H entries