RASPA3 3.0.12
A molecular simulation code for computing adsorption and diffusion in nanoporous materials
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Public Member Functions | Public Attributes | Friends | List of all members
EnergyIntra Struct Referenceexport
module energy_status_intra

Public Member Functions

bool operator== (EnergyIntra const &) const =default
 
Potentials::EnergyFactor total () const
 
void zero ()
 
EnergyIntra & operator+= (const EnergyIntra &b)
 
EnergyIntra & operator-= (const EnergyIntra &b)
 
EnergyIntra operator- () const
 
std::string printEnergyStatus (int i)
 

Public Attributes

std::uint64_t versionNumber {1}
 
double bond
 
double ureyBradley
 
double bend
 
double inversionBend
 
double outOfPlaneBend
 
double torsion
 
double improperTorsion
 
double bondBond
 
double bondBend
 
double bondTorsion
 
double bendBend
 
double bendTorsion
 
double vanDerWaals
 
double coulomb
 

Friends

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