RASPA3 3.0.12
A molecular simulation code for computing adsorption and diffusion in nanoporous materials
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Public Member Functions | |
PropertySimulationBox (std::size_t numberOfBlocks) | |
bool | operator== (PropertySimulationBox const &) const =default |
void | addSample (std::size_t blockIndex, const SimulationBox &box, const double &weight) |
SimulationBox | averagedSimulationBox (std::size_t blockIndex) const |
SimulationBox | averagedSimulationBox () const |
std::pair< SimulationBox, SimulationBox > | averageSimulationBox () const |
Public Attributes | |
std::uint64_t | versionNumber {1} |
std::size_t | numberOfBlocks |
std::vector< std::pair< SimulationBox, double > > | bookKeepingSimulationBox |
Friends | |
Archive< std::ofstream > & | operator<< (Archive< std::ofstream > &archive, const PropertySimulationBox &box) |
Archive< std::ifstream > & | operator>> (Archive< std::ifstream > &archive, PropertySimulationBox &box) |