RASPA3 3.0.12
A molecular simulation code for computing adsorption and diffusion in nanoporous materials
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Public Types | Public Member Functions | Public Attributes | Friends | List of all members
PropertyLambdaProbabilityHistogram Struct Referenceexport
module property_lambda_probability_histogram
Collaboration diagram for PropertyLambdaProbabilityHistogram:
Collaboration graph
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Public Types

enum class  WangLandauPhase : std::size_t { Initialize = 0 , Sample = 1 , AdjustBiasingFactors = 2 , Finalize = 3 }
 

Public Member Functions

 PropertyLambdaProbabilityHistogram (std::size_t numberOfBlocks, std::size_t numberOfSamplePoints)
 
bool operator== (PropertyLambdaProbabilityHistogram const &) const =default
 
void clear ()
 
double lambdaValue () const
 
int selectNewBin (RandomNumber &random, double scale) const
 
void setCurrentBin (std::size_t index)
 
void updateHistogram ()
 
void sampleOccupancy (bool containsTheFractionalMolecule)
 
double occupancy () const
 
void normalize (double normalizationFactor)
 
void sampleHistogram (std::size_t blockIndex, double density, double dUdlambda, bool containsTheFractionalMolecule, double w)
 
double weight () const
 
void WangLandauIteration (PropertyLambdaProbabilityHistogram::WangLandauPhase phase, bool containsTheFractionalMolecule, double value=1.0)
 
std::pair< std::vector< double >, std::vector< double > > normalizedAverageProbabilityHistogram ()
 
std::string writeAveragesStatistics (double beta, std::optional< double > imposedChemicalPotential, std::optional< double > imposedFugacity) const
 
std::string writeDUdLambdaStatistics (double beta, std::optional< double > imposedChemicalPotential, std::optional< double > imposedFugacity) const
 
nlohmann::json jsonAveragesStatistics (double beta, std::optional< double > imposedChemicalPotential, std::optional< double > imposedFugacity) const
 
nlohmann::json jsonDUdLambdaStatistics (double beta, std::optional< double > imposedChemicalPotential, std::optional< double > imposedFugacity) const
 
double averagedDensity (std::size_t blockIndex) const
 
double averagedDensity () const
 
std::pair< double, double > averageDensity () const
 
double averagedIdealGasChemicalPotential (std::size_t blockIndex, double beta) const
 
double averagedIdealGasChemicalPotential (double beta) const
 
std::pair< double, double > averageIdealGasChemicalPotential (double beta) const
 
std::vector< double > averagedProbabilityHistogram (std::size_t blockIndex) const
 
std::vector< double > averagedProbabilityHistogram () const
 
std::pair< std::vector< double >, std::vector< double > > averageProbabilityHistogram () const
 
std::vector< double > averagedLandauFreeEnergyHistogram (std::size_t blockIndex, double beta) const
 
std::vector< double > averagedLandauFreeEnergyHistogram (double beta) const
 
std::pair< std::vector< double >, std::vector< double > > averageLandauFreeEnergyHistogram (double beta) const
 
double averagedExcessChemicalPotential (std::size_t blockIndex, double beta) const
 
double averagedExcessChemicalPotential (double beta) const
 
std::pair< double, double > averageExcessChemicalPotential (double beta) const
 
std::pair< double, double > averageTotalChemicalPotential (double beta, double bias) const
 
std::pair< double, double > averageFugacity (double beta, double bias) const
 
std::vector< double3 > averagedDUdlambda (std::size_t blockIndex) const
 
std::vector< double3 > averagedDUdlambda () const
 
std::pair< std::vector< double3 >, std::vector< double3 > > averageDuDlambda () const
 
double averagedExcessChemicalPotentialDUdlambda (std::size_t blockIndex) const
 
double averagedExcessChemicalPotentialDUdlambda () const
 
std::pair< double, double > averageExcessChemicalPotentialDUdlambda () const
 
std::pair< double, double > averageTotalChemicalPotential (double beta) const
 
std::pair< double, double > averageFugacityDUdlambda (double beta) const
 
void readBiasingFile (std::filesystem::path path)
 
void writeBiasingFile (std::filesystem::path path)
 

Public Attributes

std::uint64_t versionNumber {1}
 
std::size_t numberOfBlocks
 
std::size_t numberOfSamplePoints
 
std::size_t jump_bins
 
std::size_t currentBin
 
double delta
 
double WangLandauScalingFactor {1.0}
 
std::vector< double > histogram
 
std::vector< double > biasFactor
 
std::vector< std::vector< double > > bookKeepingLambda
 
std::vector< std::pair< double, double > > bookKeepingDensity
 
bool computeDUdlambda
 
std::vector< std::vector< std::pair< double3, double > > > bookKeepingDUdlambda
 
std::size_t occupancyCount {0}
 
std::size_t occupancyTotal {0}
 

Friends

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