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

Public Types

enum class  PredictionMethod { IAST = 0 , SIAST = 1 , EI = 2 , SEI = 3 }
 

Public Member Functions

bool operator== (MultiSiteIsotherm const &) const =default
 
double & parameters (std::size_t i)
 
const double & parameters (std::size_t i) const
 
void add (const Isotherm &isotherm)
 
std::string print () const
 
std::string printAsInputFormat () const
 
MultiSiteIsotherm randomized (RandomNumber &random, double maximumLoading)
 
double value (double pressure) const
 
double value (std::size_t site, double pressure) const
 
double psiForPressure (double pressure) const
 
double psiForPressure (std::size_t site, double pressure) const
 
double inversePressureForPsi (double reduced_grand_potential, double &cachedP0) const
 
double inversePressureForPsi (std::size_t site, double reduced_grand_potential, double &cachedP0) const
 
double fitness () const
 
std::string gnuplotFunctionString (char s) const
 

Public Attributes

std::uint64_t versionNumber {1}
 Version number for serialization.
 
std::size_t numberOfSites {0}
 
std::vector< Isothermsites {}
 
std::size_t numberOfParameters {0}
 
std::vector< std::pair< std::size_t, std::size_t > > parameterIndices {}
 
std::vector< std::size_t > siteParameterIndex {}
 

Friends

Archive< std::ofstream > & operator<< (Archive< std::ofstream > &archive, const MultiSiteIsotherm &c)
 
Archive< std::ifstream > & operator>> (Archive< std::ifstream > &archive, MultiSiteIsotherm &c)
 

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