occ::core::NeighcrysAxisInfo Struct Reference

Structure for neighcrys-compatible axis file information. More...

#include <molecular_axis.h>

Public Attributes
std::vector< std::string >	atom_labels
	Neighcrys-compatible atom labels.
std::vector< int >	separations
	Bond path separations.
std::vector< int >	axis_atoms
	Atoms defining the axis system.

Detailed Description

Structure for neighcrys-compatible axis file information.

Member Data Documentation

atom_labels

std::vector<std::string> occ::core::NeighcrysAxisInfo::atom_labels

Neighcrys-compatible atom labels.

axis_atoms

std::vector<int> occ::core::NeighcrysAxisInfo::axis_atoms

Atoms defining the axis system.

separations

std::vector<int> occ::core::NeighcrysAxisInfo::separations

Bond path separations.

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

• /home/runner/work/occ/occ/include/occ/core/molecular_axis.h