#include <occ/core/linear_algebra.h>
#include <occ/solvent/surface.h>

Include dependency graph for cosmors_segments.h:

This graph shows which files directly or indirectly include this file:

Classes
struct	occ::solvent::cosmors::Segments
	Per-segment COSMO data. 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
Segments	occ::solvent::cosmors::segments_from_cavity (const surface::Surface &cavity, const Vec &charges, const IVec &atomic_numbers)
	Build segments from a COSMO cavity and the apparent surface charges.

void	occ::solvent::cosmors::average_sigma (Segments &segments, double r_av_angs, double f_decay=1.0)
	Segment averaging onto the effective contact scale:

Vec	occ::solvent::cosmors::averaged_sigma (const Segments &segments, double r_av_angs, double f_decay=1.0)
	The same average returned rather than stored, so a second descriptor can be built on a different radius without disturbing `sigma_averaged`.

void	occ::solvent::cosmors::average_sigma_orth (Segments &segments, double r_av_angs, double r_corr_angs, double factor=0.816)
	Fill `sigma_orth`, the correlation screening charge density COSMO-RS misfit uses:

Classes

Namespaces