A multipole expansion site in the body frame. More...

#include <rigid_molecule.h>

Collaboration diagram for occ::mults::RigidMolecule::Site:

Public Attributes
Vec3	position
	body-frame offset from COM (Angstrom)

occ::dma::Mult	multipole

int	atom_index = -1
	index into atoms[], -1 = non-atom site

int	short_range_type = 0
	force-field type code (0 = untyped)

Vec3	aniso_axis = Vec3::Zero()
	anisotropic repulsion z-axis (body frame)

Detailed Description

A multipole expansion site in the body frame.

Member Data Documentation

Vec3 occ::mults::RigidMolecule::Site::aniso_axis = Vec3::Zero()

anisotropic repulsion z-axis (body frame)

int occ::mults::RigidMolecule::Site::atom_index = -1

index into atoms[], -1 = non-atom site

occ::dma::Mult occ::mults::RigidMolecule::Site::multipole

Vec3 occ::mults::RigidMolecule::Site::position

body-frame offset from COM (Angstrom)

int occ::mults::RigidMolecule::Site::short_range_type = 0

force-field type code (0 = untyped)

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