RASPA3 3.0.12
A molecular simulation code for computing adsorption and diffusion in nanoporous materials
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PropertyEnergy Struct Referenceexport
Collaboration diagram for PropertyEnergy:

Public Member Functions

 PropertyEnergy (std::size_t numberOfBlocks, std::size_t numberOfExternalFields, std::size_t numberOfFrameworks, std::size_t numberOfComponents)
 
void resize (std::size_t newNumberOfFrameworks, std::size_t newNumberOfComponents)
 
void addSample (std::size_t blockIndex, const EnergyStatus &energyStatus, const double &weight)
 
EnergyStatus averagedEnergy (std::size_t blockIndex) const
 
EnergyStatus averagedEnergy () const
 
std::pair< EnergyStatus, EnergyStatusaverageEnergy () const
 
std::vector< EnergyStatusblockEnergy () const
 
std::string writeAveragesStatistics (bool externalField, std::optional< Framework > &framework, std::vector< Component > &components) const
 
nlohmann::json jsonAveragesStatistics (bool externalField, std::optional< Framework > &framework, std::vector< Component > &components) const
 

Public Attributes

std::uint64_t versionNumber {1}
 
std::size_t numberOfBlocks {5}
 
std::size_t numberOfExternalFields {1}
 
std::size_t numberOfFrameworks {1}
 
std::size_t numberOfComponents {1}
 
std::vector< std::pair< EnergyStatus, double > > bookKeepingEnergyStatus
 

Friends

Archive< std::ofstream > & operator<< (Archive< std::ofstream > &archive, const PropertyEnergy &e)
 
Archive< std::ifstream > & operator>> (Archive< std::ifstream > &archive, PropertyEnergy &e)
 

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