RASPA3 3.0.28
A molecular simulation code for computing adsorption and diffusion in nanoporous materials
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Public Member Functions | Public Attributes | Friends | List of all members
LoadingData Struct Referenceexport
module loading_data
Collaboration diagram for LoadingData:
Collaboration graph
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Public Member Functions

 LoadingData (std::size_t size)
 
bool operator== (LoadingData const &) const =default
 
void resize (std::size_t numberOfComponents)
 
 LoadingData (std::size_t size, const std::vector< std::size_t > &numberOfIntegerMolecules, const SimulationBox &box)
 
double & operator() (std::size_t compA)
 
std::string printStatus (std::size_t componentId, const std::string &componentName, double componentTotalMass, double componentAmountOfExcessMolecules, std::optional< double > frameworkMass, std::optional< int3 > numberOfUnitCells) const
 
std::string printStatus (std::size_t componentId, const std::string &componentName, double componentTotalMass, double componentAmountOfExcessMolecules, const LoadingData &average, const LoadingData &error, std::optional< double > frameworkMass, std::optional< int3 > numberOfUnitCells) const
 
LoadingData & operator+= (const LoadingData &b)
 

Public Attributes

std::uint64_t versionNumber {1}
 
std::size_t size
 
double totalNumberOfMolecules
 
double totalDensity
 
std::vector< double > numberOfMolecules
 
std::vector< double > numberDensities
 
std::vector< double > inverseNumberDensities
 

Friends

Archive< std::ofstream > & operator<< (Archive< std::ofstream > &archive, const LoadingData &l)
 
Archive< std::ifstream > & operator>> (Archive< std::ifstream > &archive, LoadingData &l)
 
The documentation for this struct was generated from the following file: