occ::io::Potentials Struct Reference

#include <structure_format.h>

Public Attributes
double	cutoff = 15.0
std::string	force_field
	Provenance: which short-range parameter set these came from ("w99", "fit", "williams-de").
std::string	atom_typing
	Atom typing scheme the type labels belong to ("neighcrys", "neighcrys-fit", "none").
std::vector< BuckinghamPair >	buckingham

Member Data Documentation

atom_typing

std::string occ::io::Potentials::atom_typing

Atom typing scheme the type labels belong to ("neighcrys", "neighcrys-fit", "none").

Empty when unrecorded.

buckingham

std::vector<BuckinghamPair> occ::io::Potentials::buckingham

cutoff

double occ::io::Potentials::cutoff = 15.0

force_field

std::string occ::io::Potentials::force_field

Provenance: which short-range parameter set these came from ("w99", "fit", "williams-de").

Empty when unrecorded; readers should treat the pair list as authoritative either way.

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

• /home/runner/work/occ/occ/include/occ/io/structure_format.h