cosmors.h File Reference

#include <ankerl/unordered_dense.h>
#include <occ/core/molecule.h>
#include <occ/solvent/cosmors_segments.h>
#include <vector>

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Classes
struct	occ::solvent::cosmors::Parameters
	Every parameter of the openCOSMO-RS model. More...
struct	occ::solvent::cosmors::Component
	One component reduced to what the kernel needs: its segment descriptors, areas, and the cavity volume the combinatorial term uses. More...
struct	occ::solvent::cosmors::ActivityOptions
	Controls for the segment activity fixed point. More...
class	occ::solvent::cosmors::SolventModel
	A solvent held as its converged segment activities, ready to accept any solute at infinite dilution. More...
struct	occ::solvent::cosmors::SolvationEnergy
	The terms of the openCOSMO-RS solvation free energy, each in Hartree. More...

Namespaces
namespace	occ
namespace	occ::solvent
	solvation models for correction of QM methods (implicit only for now)
namespace	occ::solvent::cosmors
	The openCOSMO-RS solvation free energy expression.

Functions
int	occ::solvent::cosmors::ring_count (const core::Molecule &molecule)
	Number of rings, for the ring correction: the cycle rank of the bond graph, bonds - atoms + 1 for a connected molecule.
Vec	occ::solvent::cosmors::segment_vdw_energies (const Component &component, const Parameters &params)
	Per-segment van der Waals contribution −τ_Z(i) a_i, in Hartree.
std::vector< int >	occ::solvent::cosmors::unparameterised_elements (const Component &component, const Parameters &params)
	Atomic numbers in component that params.tau does not cover, sorted and deduplicated.
Component	occ::solvent::cosmors::mix_components (const std::vector< Component > &components, const Vec &mole_fractions)
	Mole-fraction-weighted mixture of solvent components, as the pooled segment ensemble the kernel sees.
Mat	occ::solvent::cosmors::interaction_energies (const Component &a, const Component &b, const Parameters &params, double temperature)
	Pairwise interaction free energy between every segment of a and every segment of b, in J/mol.
Vec	occ::solvent::cosmors::residual_ln_gamma (const std::vector< Component > &components, const Vec &mole_fractions, const Parameters &params, const ActivityOptions &options={})
	Residual ln γ per component, with the ideal conductor as reference.
Vec	occ::solvent::cosmors::combinatorial_ln_gamma (const std::vector< Component > &components, const Vec &mole_fractions, const Parameters &params)
	Staverman–Guggenheim combinatorial ln γ, in the volume/area form openCOSMO-RS uses.
SolvationEnergy	occ::solvent::cosmors::solvation_free_energy (const SolventModel &solvent, const Component &solute, double dielectric, int num_rings, double volume_liquid)
	Assemble the solvation free energy of a solute at infinite dilution.
ankerl::unordered_dense::map< int, double >	occ::solvent::cosmors::area_per_element (const Component &component)
	Cavity area per element, Ų, keyed by atomic number.