Gromacs  2020.4

## 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 functiojn [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