occ::mults::CrystalEnergy::MoleculeGeometry Struct Reference

Cached molecule geometry (atom positions in body frame). More...

#include <crystal_energy.h>

Public Attributes
std::vector< int >	atomic_numbers
std::vector< int >	short_range_type_codes
	Optional short-range atom types (e.g.
std::vector< Vec3 >	atom_positions
std::vector< Vec3 >	aniso_body_axes
Vec3	center_of_mass

Detailed Description

Cached molecule geometry (atom positions in body frame).

Member Data Documentation

aniso_body_axes

std::vector<Vec3> occ::mults::CrystalEnergy::MoleculeGeometry::aniso_body_axes

atom_positions

std::vector<Vec3> occ::mults::CrystalEnergy::MoleculeGeometry::atom_positions

atomic_numbers

std::vector<int> occ::mults::CrystalEnergy::MoleculeGeometry::atomic_numbers

center_of_mass

Vec3 occ::mults::CrystalEnergy::MoleculeGeometry::center_of_mass

short_range_type_codes

std::vector<int> occ::mults::CrystalEnergy::MoleculeGeometry::short_range_type_codes

Optional short-range atom types (e.g.

DMACRYS/NEIGHCRYS codes). 0 means untyped/unknown and falls back to element-based parameters.

---

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

• /home/runner/work/occ/occ/include/occ/mults/crystal_energy.h