occ::solvent::cosmors::Parameters Struct Reference

Every parameter of the openCOSMO-RS model. More...

#include <cosmors.h>

Static Public Member Functions
static Parameters	v24a ()
	Names the defaults as the published openCOSMO-RS 24a set.

Public Attributes
Segment descriptors
double	a_eff {5.9248470}
	Ų, effective contact area.
double	r_av {0.5}
	Å, σ averaging radius.
double	r_corr {1.0}
	Å, σ⊥ averaging radius.
double	sigma_orth_factor {0.816}
Interaction kernel
mf_alpha and hb_c are in J/mol/Ų/e², so pairwise energies come out in J/mol.
double	mf_alpha {7.2847361e06}
	misfit prefactor
double	mf_f_corr {2.4}
	σ⊥ weight in the misfit
double	hb_c {4.3311555e07}
	H-bond prefactor, at hb_t_ref
double	hb_c_T {1.5}
	temperature dependence of hb_c
double	hb_t_ref {298.15}
	Temperature the H-bond prefactor was fitted at, K.
double	hb_sigma_thresh {9.6112460e-03}
	e/Ų, donor/acceptor threshold
Combinatorial term
double	comb_z {10.0}
	coordination number
double	comb_a_std {4.1623570e01}
	Ų, area normalisation.
Free-energy assembly
Published in kcal/mol, converted at use. Per-element van der Waals surface tension, kcal/mol/Ų, by atomic number. Elements absent from the map contribute nothing and are reported by unparameterised_elements.
ankerl::unordered_dense::map< int, double >	tau
double	eta {-4.448499}
	fitted intercept, kcal/mol
double	omega_ring {2.6302510e-01}
	ring correction, kcal/mol per ring

Detailed Description

Every parameter of the openCOSMO-RS model.

The kernel, the combinatorial term and the free-energy assembly were regressed together, so they are one set: mixing constants from different parameterisations is not a variant of the model, it is a different model. The defaults are the 24a set, and v24a() states it explicitly.

Member Function Documentation

v24a()

static Parameters occ::solvent::cosmors::Parameters::v24a ( )

inlinestatic

Names the defaults as the published openCOSMO-RS 24a set.

The values live in the member initialisers above so there is one copy of them; [cosmors][parameters] pins those against the reference distribution.

Member Data Documentation

a_eff

double occ::solvent::cosmors::Parameters::a_eff {5.9248470}

Ų, effective contact area.

comb_a_std

double occ::solvent::cosmors::Parameters::comb_a_std {4.1623570e01}

Ų, area normalisation.

comb_z

double occ::solvent::cosmors::Parameters::comb_z {10.0}

coordination number

eta

double occ::solvent::cosmors::Parameters::eta {-4.448499}

fitted intercept, kcal/mol

hb_c

double occ::solvent::cosmors::Parameters::hb_c {4.3311555e07}

H-bond prefactor, at hb_t_ref

hb_c_T

double occ::solvent::cosmors::Parameters::hb_c_T {1.5}

temperature dependence of hb_c

hb_sigma_thresh

double occ::solvent::cosmors::Parameters::hb_sigma_thresh {9.6112460e-03}

e/Ų, donor/acceptor threshold

hb_t_ref

double occ::solvent::cosmors::Parameters::hb_t_ref {298.15}

Temperature the H-bond prefactor was fitted at, K.

Not a setting: the run temperature is ActivityOptions::temperature.

mf_alpha

double occ::solvent::cosmors::Parameters::mf_alpha {7.2847361e06}

misfit prefactor

mf_f_corr

double occ::solvent::cosmors::Parameters::mf_f_corr {2.4}

σ⊥ weight in the misfit

omega_ring

double occ::solvent::cosmors::Parameters::omega_ring {2.6302510e-01}

ring correction, kcal/mol per ring

r_av

double occ::solvent::cosmors::Parameters::r_av {0.5}

Å, σ averaging radius.

r_corr

double occ::solvent::cosmors::Parameters::r_corr {1.0}

Å, σ⊥ averaging radius.

sigma_orth_factor

double occ::solvent::cosmors::Parameters::sigma_orth_factor {0.816}

tau

ankerl::unordered_dense::map<int, double> occ::solvent::cosmors::Parameters::tau

Initial value:

{
      {1, 2.933803e-02},  {6, 2.287904e-02},  {7, 7.007681e-04},
      {8, 3.545052e-03},  {9, 5.608829e-03},  {14, 4.215503e-03},
      {15, 3.607977e-03}, {16, 3.498700e-02}, {17, 3.414282e-02},
      {35, 4.085111e-02},
  }

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

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