Collaboration diagram for PropertyRadialDistributionFunction:

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Public Member Functions
	PropertyRadialDistributionFunction (std::size_t numberOfBlocks, std::size_t numberOfPseudoAtoms, std::size_t numberOfBins, double range, std::size_t sampleEvery, std::size_t writeEvery)

std::vector< double >	averagedProbabilityHistogram (std::size_t blockIndex, std::size_t atomTypeA, std::size_t atomTypeB) const

std::vector< double >	averagedProbabilityHistogram (std::size_t atomTypeA, std::size_t atomTypeB) const

std::pair< std::vector< double >, std::vector< double > >	averageProbabilityHistogram (std::size_t atomTypeA, std::size_t atomTypeB) const

void	sample (const SimulationBox &simulationBox, std::span< Atom > frameworkAtoms, const std::vector< Molecule > &molecules, std::span< Atom > moleculeAtoms, std::size_t currentCycle, std::size_t block)

void	writeOutput (const ForceField &forceField, std::size_t systemId, double volume, std::vector< std::size_t > &numberOfPseudoAtomsType, std::size_t currentCycle)

Public Attributes
std::uint64_t	versionNumber {1}

std::size_t	numberOfBlocks

std::size_t	numberOfPseudoAtoms

std::size_t	numberOfPseudoAtomsSymmetricMatrix

std::size_t	numberOfBins

double	range

double	deltaR

std::size_t	sampleEvery

std::size_t	writeEvery

std::vector< std::vector< double > >	sumProperty

std::size_t	totalNumberOfCounts

std::vector< std::size_t >	numberOfCounts

std::vector< std::size_t >	pairCount

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

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

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

Public Member Functions

Public Attributes