Collaboration diagram for InterpolationEnergyGrid:

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Public Member Functions
	InterpolationEnergyGrid (const SimulationBox unitCellBox, int3 numberOfCells, ForceField::InterpolationScheme order)

void	makeInterpolationGrid (std::ostream &stream, ForceField::InterpolationGridType interpolationGridType, const ForceField &forceField, const Framework &framework, double cutOff, std::size_t pseudo_atom_index)

double	interpolate (double3 pos) const

std::pair< double, double3 >	interpolateGradient (double3 pos) const

std::tuple< double, double3, double3x3 >	interpolateHessian (double3 pos) const

Public Attributes
std::uint64_t	versionNumber {1}

SimulationBox	unitCellBox

int3	numberOfCells

int3	numberOfGridPoints

ForceField::InterpolationScheme	order

std::vector< double >	data

Static Public Attributes
static constexpr std::make_signed_t< std::size_t >	num_points_interpolation {6}

Friends
Archive< std::ofstream > &	operator<< (Archive< std::ofstream > &archive, const InterpolationEnergyGrid &s)

Archive< std::ifstream > &	operator>> (Archive< std::ifstream > &archive, InterpolationEnergyGrid &s)

The documentation for this struct was generated from the following file:

Public Member Functions

Public Attributes