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

Public Member Functions

 PropertyEnergyHistogram (std::size_t numberOfBlocks, std::size_t numberOfBins, std::pair< double, double > range, std::size_t sampleEvery, std::size_t writeEvery)
 
void addSample (std::size_t blockIndex, std::size_t currentCycle, double4 energy, const double &weight)
 
std::vector< double4 > averagedProbabilityHistogram (std::size_t blockIndex) const
 
std::vector< double4 > averagedProbabilityHistogram () const
 
std::pair< std::vector< double4 >, std::vector< double4 > > averageProbabilityHistogram () const
 
void writeOutput (std::size_t systemId, std::size_t currentCycle)
 
std::string printSettings () const
 

Public Attributes

std::uint64_t versionNumber {1}
 
std::size_t numberOfBlocks
 
std::size_t numberOfBins
 
std::pair< double, double > range
 
std::size_t sampleEvery
 
std::size_t writeEvery
 
std::vector< std::vector< double4 > > bookKeepingEnergyHistogram
 
std::vector< double > numberOfCounts
 
double totalNumberOfCounts {0.0}
 

Friends

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

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