Collaboration diagram for EnergyStatus:

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Public Member Functions
	EnergyStatus (std::size_t numberOfExternalFields, std::size_t numberOfFrameworks, std::size_t numberOfComponents)

EnergyInter &	externalFieldComponentEnergy (std::size_t compA, std::size_t compB)

EnergyInter &	frameworkComponentEnergy (std::size_t compA, std::size_t compB)

EnergyInter &	componentEnergy (std::size_t compA, std::size_t compB)

Potentials::EnergyFactor	interEnergyComponent (std::size_t compA)

void	zero ()

void	sumTotal ()

std::string	printEnergyStatus (const std::vector< Component > &components, const std::string &label)

EnergyStatus &	operator+= (const EnergyStatus &b)

EnergyStatus &	operator-= (const EnergyStatus &b)

EnergyStatus	operator- () const

Public Attributes
std::uint64_t	versionNumber {1}

std::size_t	numberOfExternalFields

std::size_t	numberOfFrameworks

std::size_t	numberOfComponents

Potentials::EnergyFactor	totalEnergy

EnergyIntra	intraEnergy

EnergyInter	externalFieldMoleculeEnergy

EnergyInter	frameworkMoleculeEnergy

EnergyInter	interEnergy

std::vector< EnergyIntra >	intraComponentEnergies

std::vector< EnergyInter >	externalFieldComponentEnergies

std::vector< EnergyInter >	frameworkComponentEnergies

std::vector< EnergyInter >	interComponentEnergies

Potentials::EnergyFactor	polarizationEnergy

double	dUdlambda

Friends
Archive< std::ofstream > &	operator<< (Archive< std::ofstream > &archive, const EnergyStatus &e)

Archive< std::ifstream > &	operator>> (Archive< std::ifstream > &archive, EnergyStatus &e)

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

Public Member Functions

Public Attributes