occ::solvent::cosmors::ComponentFile Struct Reference

A solvent's segment ensemble as stored on disk. More...

#include <cosmors_io.h>

Collaboration diagram for occ::solvent::cosmors::ComponentFile:

Public Attributes
std::string	name
Component	component
double	r_av {0.0}
	Averaging radii the descriptors were built on, checked on load against the parameters in use.
double	r_corr {0.0}
double	sigma_orth_factor {0.0}
std::string	method
	What the cavity was computed with.
std::string	basis

Detailed Description

A solvent's segment ensemble as stored on disk.

Two layouts are understood, chosen by file extension:

• .json, which occ writes: one document holding the metadata and the four per-segment columns as arrays.
• .rsseg, the original layout: a # meta: JSON header followed by sigma sigma_orth area atomic_number rows. Still read and written for compatibility, but there is nothing to be gained from a bespoke text format for several hundred rows of floating point nobody reads by eye.

The kernel needs each segment's σ and σ⊥ together, so the two are stored per segment rather than as separate histograms: binning them apart would decorrelate the pair the misfit term multiplies. The atomic number rides along for the van der Waals term.

Member Data Documentation

basis

std::string occ::solvent::cosmors::ComponentFile::basis

component

Component occ::solvent::cosmors::ComponentFile::component

method

std::string occ::solvent::cosmors::ComponentFile::method

What the cavity was computed with.

Mixing a solute and solvent built at different levels is silently wrong, so the provenance travels with the ensemble rather than being assumed.

name

std::string occ::solvent::cosmors::ComponentFile::name

r_av

double occ::solvent::cosmors::ComponentFile::r_av {0.0}

Averaging radii the descriptors were built on, checked on load against the parameters in use.

r_corr

double occ::solvent::cosmors::ComponentFile::r_corr {0.0}

sigma_orth_factor

double occ::solvent::cosmors::ComponentFile::sigma_orth_factor {0.0}

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

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