A rigid molecule with multipole sites and atom geometry. More...

#include <rigid_molecule.h>

Classes
struct	Atom
	An atom in the molecule (for geometry and short-range interactions). More...

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

Public Member Functions
Mat3	rotation_matrix () const
	Full O(3) rotation matrix (det = parity).

Mat3	proper_rotation_matrix () const
	Proper SO(3) rotation matrix (det = +1).

Static Public Member Functions
static void	set_from_rotation (RigidMolecule &mol, const Vec3 &pos, const Mat3 &R)
	Create from a full O(3) rotation matrix (extracts parity + angle-axis).

Public Attributes
std::vector< Site >	sites
	multipole sites (may include non-atom sites)

std::vector< Atom >	atoms
	real atoms (for Buckingham, neighbor detection)

Vec3	com = Vec3::Zero()
	Cartesian COM position (Angstrom)

Vec3	angle_axis = Vec3::Zero()
	proper rotation part (radians, angle-axis)

int	parity = 1
	+1 proper, -1 improper

Detailed Description

A rigid molecule with multipole sites and atom geometry.

This is the single source of truth for a molecule's body-frame data and its placement in the crystal. Sites (multipole expansion points) and atoms (for short-range interactions) are separate lists because DMA can place multipoles on non-atom points (bond midpoints, lone pairs).

Member Function Documentation

◆ proper_rotation_matrix()

Mat3 occ::mults::RigidMolecule::proper_rotation_matrix ( ) const

Proper SO(3) rotation matrix (det = +1).

◆ rotation_matrix()

Mat3 occ::mults::RigidMolecule::rotation_matrix ( ) const

Full O(3) rotation matrix (det = parity).

◆ set_from_rotation()

static void occ::mults::RigidMolecule::set_from_rotation	(	RigidMolecule &	mol,
		const Vec3 &	pos,
		const Mat3 &	R
	)

static

Create from a full O(3) rotation matrix (extracts parity + angle-axis).

Member Data Documentation

◆ angle_axis

Vec3 occ::mults::RigidMolecule::angle_axis = Vec3::Zero()

proper rotation part (radians, angle-axis)

◆ atoms

std::vector<Atom> occ::mults::RigidMolecule::atoms

real atoms (for Buckingham, neighbor detection)

◆ com

Vec3 occ::mults::RigidMolecule::com = Vec3::Zero()

Cartesian COM position (Angstrom)

◆ parity

int occ::mults::RigidMolecule::parity = 1

+1 proper, -1 improper

◆ sites

std::vector<Site> occ::mults::RigidMolecule::sites

multipole sites (may include non-atom sites)

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

/home/runner/work/occ/occ/include/occ/mults/rigid_molecule.h

Classes

Public Member Functions

Static Public Member Functions

Public Attributes