|
RASPA3 3.0.13
A molecular simulation code for computing adsorption and diffusion in nanoporous materials
|

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) |