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

struct  BookKeeping
 

Public Member Functions

 PropertyWidom (std::size_t numberOfBlocks)
 
bool operator== (PropertyWidom const &) const =default
 
std::string writeAveragesRosenbluthWeightStatistics (double temperature, double volume, std::optional< double > frameworkMass, std::optional< int3 > number_of_unit_cells) const
 
std::string writeAveragesChemicalPotentialStatistics (double beta, std::optional< double > imposedChemicalPotential, std::optional< double > imposedFugacity) const
 
void addWidomSample (std::size_t blockIndex, double WidomValue, double tailCorrection, double weight)
 
void addDensitySample (std::size_t blockIndex, double density, double weight)
 
double averagedChemicalPotentialTailCorrection (std::size_t blockIndex) const
 
double averagedChemicalPotentialTailCorrection () const
 
std::pair< double, double > averageChemicalPotentialTailCorrection () const
 
double averagedRosenbluthWeight (std::size_t blockIndex) const
 
double averagedRosenbluthWeight () const
 
std::pair< double, double > averageRosenbluthWeight () const
 
double averagedExcessChemicalPotential (std::size_t blockIndex, double beta) const
 
double averagedExcessChemicalPotential (double beta) const
 
std::pair< double, double > averageExcessChemicalPotential (double beta) 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::pair< double, double > averageTotalChemicalPotential (double beta) const
 
std::pair< double, double > averageFugacity (double beta) const
 

Static Public Member Functions

static BookKeeping pair_acc_widom (const BookKeeping &lhs, const BookKeeping &rhs)
 

Public Attributes

std::uint64_t versionNumber {1}
 
std::size_t numberOfBlocks
 
std::vector< BookKeeping > bookKeepingWidom
 
std::vector< std::pair< double, double > > bookKeepingDensity
 

Friends

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