RASPA3 3.0.13
A molecular simulation code for computing adsorption and diffusion in nanoporous materials
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PropertyNumberOfMoleculesHistogram Struct Referenceexport
Collaboration diagram for PropertyNumberOfMoleculesHistogram:

Public Member Functions

 PropertyNumberOfMoleculesHistogram (std::size_t numberOfBlocks, std::pair< std::size_t, std::size_t > range, std::size_t size, std::size_t sampleEvery, std::size_t writeEvery)
 
void addSample (std::size_t blockIndex, std::size_t currentCycle, std::vector< std::size_t > numberOfIntegerMoleculesPerComponent, const double &weight)
 
std::vector< std::vector< double > > averagedProbabilityHistogram (std::size_t blockIndex) const
 
std::vector< std::vector< double > > averagedProbabilityHistogram () const
 
std::pair< std::vector< std::vector< double > >, std::vector< std::vector< double > > > averageProbabilityHistogram () const
 
void writeOutput (std::size_t systemId, std::vector< Component > &components, std::size_t currentCycle)
 

Public Attributes

std::uint64_t versionNumber {1}
 
std::size_t numberOfBlocks
 
std::size_t numberOfBins
 
std::pair< std::size_t, std::size_t > range
 
std::size_t size
 
std::size_t sampleEvery
 
std::size_t writeEvery
 
std::vector< std::vector< std::vector< double > > > bookKeepingEnergyHistogram
 
std::vector< double > numberOfCounts
 
double totalNumberOfCounts {0.0}
 

Friends

Archive< std::ofstream > & operator<< (Archive< std::ofstream > &archive, const PropertyNumberOfMoleculesHistogram &hist)
 
Archive< std::ifstream > & operator>> (Archive< std::ifstream > &archive, PropertyNumberOfMoleculesHistogram &hist)
 

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