RASPA3 3.0.12
A molecular simulation code for computing adsorption and diffusion in nanoporous materials
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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 |
EnergyFactor & | operator+= (const EnergyFactor &b) |
EnergyFactor & | operator-= (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) |
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.
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inlineexport |
Constructs an EnergyFactor with specified energy and derivative.
energy | The energy value. |
dUdlambda | The derivative of energy with respect to lambda. |