Collaboration diagram for PropertyDensityGrid:

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Public Types
enum class	Normalization : std::size_t { Max = 0 , NumberDensity = 1 }

Public Member Functions
	PropertyDensityGrid (std::size_t numberOfFrameworks, std::size_t numberOfComponents, int3 numberOfGridPoints, std::size_t sampleEvery, std::size_t writeEvery, std::vector< std::size_t > densityGridPseudoAtomsList, Normalization normType)

void	sample (const std::optional< Framework > &frameworks, const SimulationBox &simulationBox, std::span< const Atom > moleculeAtoms, std::size_t currrentCycle)

void	writeOutput (std::size_t systemId, const SimulationBox &simulationBox, const ForceField &forceField, const std::optional< Framework > &frameworkComponents, const std::vector< Component > &components, std::size_t currentCycle)

Public Attributes
std::uint64_t	versionNumber {2}

std::size_t	numberOfFrameworks

std::size_t	numberOfComponents

std::vector< double >	grid_cell

std::vector< double >	grid_unitcell

std::size_t	totalGridSize

int3	numberOfGridPoints

double3	gridSize

std::size_t	sampleEvery

std::size_t	writeEvery

std::vector< std::size_t >	densityGridPseudoAtomsList

Normalization	normType {Normalization::Max}

std::size_t	numberOfSamples {0}

Friends
Archive< std::ofstream > &	operator<< (Archive< std::ofstream > &archive, const PropertyDensityGrid &temp)

Archive< std::ifstream > &	operator>> (Archive< std::ifstream > &archive, PropertyDensityGrid &temp)

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

Public Types

Public Member Functions