RASPA3 3.0.12
A molecular simulation code for computing adsorption and diffusion in nanoporous materials
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Potentials::EnergyFactor Struct Referenceexport

Represents an energy factor with energy and its derivative with respect to lambda. More...

Public Member Functions

 EnergyFactor (double energy, double dUdlambda)
 Constructs an EnergyFactor with specified energy and derivative.
 
bool operator== (EnergyFactor const &) const =default
 
EnergyFactoroperator+= (const EnergyFactor &b)
 
EnergyFactoroperator-= (const EnergyFactor &b)
 
EnergyFactor operator- () const
 

Public Attributes

double energy
 The energy value.
 
double dUdlambda
 The derivative of energy with respect to lambda.
 

Friends

Archive< std::ofstream > & operator<< (Archive< std::ofstream > &archive, const Potentials::EnergyFactor &e)
 
Archive< std::ifstream > & operator>> (Archive< std::ifstream > &archive, Potentials::EnergyFactor &e)
 

Detailed Description

Represents an energy factor with energy and its derivative with respect to lambda.

The EnergyFactor struct holds the energy value and its derivative with respect to the scaling parameter lambda. It provides constructors and operator overloads for arithmetic operations.

Constructor & Destructor Documentation

◆ EnergyFactor()

Potentials::EnergyFactor::EnergyFactor ( double  energy,
double  dUdlambda 
)
inlineexport

Constructs an EnergyFactor with specified energy and derivative.

Parameters
energyThe energy value.
dUdlambdaThe derivative of energy with respect to lambda.

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