RASPA3 3.0.21
A molecular simulation code for computing adsorption and diffusion in nanoporous materials
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Classes | Public Member Functions | Public Attributes | List of all members
IsothermFitting Struct Referenceexport
module isotherm_fitting
Collaboration diagram for IsothermFitting:
Collaboration graph
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Classes

struct  DNA
 

Public Member Functions

 IsothermFitting (System &system) noexcept
 
std::vector< std::pair< double, double > > readData (std::size_t componentId)
 
void printSolution (std::size_t Id)
 
void run (std::ostream &stream)
 
void createPlotScript (std::size_t componentId, const DNA &citizen)
 
void createPlotScript ()
 
std::string writeHeader ()
 
void writeComponentIsothermFittingStatus (std::ostream &stream, const std::vector< std::pair< double, double > > &rawData) const
 
DNA newCitizen (std::size_t Id, const std::vector< std::pair< double, double > > &rawData)
 
void updateCitizen (DNA &citizen, const std::vector< std::pair< double, double > > &rawData)
 
double fitness (const MultiSiteIsotherm &phenotype, const std::vector< std::pair< double, double > > &rawData)
 
double RCorrelation (const MultiSiteIsotherm &phenotype, const std::vector< std::pair< double, double > > &rawData)
 
std::size_t biodiversity (std::size_t Id, const std::vector< DNA > &citizens)
 
void nuclearDisaster (std::size_t Id, const std::vector< std::pair< double, double > > &rawData)
 
void elitism ()
 
void mutate (DNA &Mutant, std::size_t Id)
 
void crossover (std::size_t Id, std::size_t s1, std::size_t s2, std::size_t i1, std::size_t i2, std::size_t j1, std::size_t j2)
 
void chooseRandomly (std::size_t kk1, std::size_t kk2, std::size_t jj1, std::size_t jj2, std::size_t &ii1, std::size_t &ii2)
 
void mate (std::size_t Id, const std::vector< std::pair< double, double > > &rawData)
 
void sortByFitness ()
 
void writeCitizen (std::ostream &stream, std::size_t componentId, std::size_t citizen, std::size_t step, std::size_t variety, std::size_t fullfilledCondition, const std::vector< std::pair< double, double > > &rawData)
 
DNA fit (std::ostream &stream, std::size_t Id, const std::vector< std::pair< double, double > > &rawData)
 
const DNA simplex (std::ostream &stream, DNA citizen, double scale, const std::vector< std::pair< double, double > > &rawData)
 
void printSolution (std::ostream &stream, std::size_t componentId, const DNA &citizen)
 

Public Attributes

System & system
 
RandomNumber random
 
std::vector< MultiSiteIsotherm > isotherms
 
double maximumLoading {0.0}
 
bool fittingFlag {false}
 
bool physicalConstrainsFlag {false}
 
bool seedFlag {false}
 
bool pressureRangeFlag {false}
 
bool refittingFlag {false}
 
std::size_t GA_Size
 
double GA_MutationRate
 
double GA_EliteRate
 
double GA_MotleyCrowdRate
 
double GA_DisasterRate
 
std::size_t GA_Elitists
 
std::size_t GA_Motleists
 
std::vector< DNA > popAlpha
 
std::vector< DNA > popBeta
 
std::vector< DNA > & parents
 
std::vector< DNA > & children
 
The documentation for this struct was generated from the following file: