occ::solvent::SMDSolventParameters Struct Reference

#include <smd_parameters.h>

Public Member Functions
	SMDSolventParameters ()
	SMDSolventParameters (double n, double n25, double a, double b, double g, double d, double ar, double eh, bool w=false)

Public Attributes
double	refractive_index_293K
double	refractive_index_298K
double	acidity {0.0}
double	basicity {0.0}
double	gamma {0.0}
double	dielectric
double	aromaticity
double	electronegative_halogenicity {0.0}
bool	is_water {false}

Constructor & Destructor Documentation

SMDSolventParameters() [1/2]

occ::solvent::SMDSolventParameters::SMDSolventParameters ( )

inline

SMDSolventParameters() [2/2]

occ::solvent::SMDSolventParameters::SMDSolventParameters ( double  n, double  n25, double  a, double  b, double  g, double  d, double  ar, double  eh, bool  w = false  )

inline

Member Data Documentation

acidity

double occ::solvent::SMDSolventParameters::acidity {0.0}

aromaticity

double occ::solvent::SMDSolventParameters::aromaticity

Initial value:

{
      0.0}

basicity

double occ::solvent::SMDSolventParameters::basicity {0.0}

dielectric

double occ::solvent::SMDSolventParameters::dielectric

Initial value:

{
      0.0}

electronegative_halogenicity

double occ::solvent::SMDSolventParameters::electronegative_halogenicity {0.0}

gamma

double occ::solvent::SMDSolventParameters::gamma {0.0}

is_water

bool occ::solvent::SMDSolventParameters::is_water {false}

refractive_index_293K

double occ::solvent::SMDSolventParameters::refractive_index_293K

Initial value:

{
      0.0}

refractive_index_298K

double occ::solvent::SMDSolventParameters::refractive_index_298K

Initial value:

{
      0.0}

---

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

• /home/runner/work/occ/occ/include/occ/solvent/smd_parameters.h