Type Aliases

Arguments with physical dimensions accept either OpenMM quantities or plain numbers. Plain numbers are interpreted in the MD unit system (nm, ps, kJ/mol, rad, Da, K).

cvpack.units.ScalarQuantity

A scalar: an openmm.unit.Quantity or a real number.

cvpack.units.VectorQuantity

A vector: an openmm.unit.Quantity, a NumPy array, or an openmm.Vec3.

cvpack.units.MatrixQuantity

A list of vectors, such as particle positions: an openmm.unit.Quantity, a two-dimensional NumPy array, or a sequence of openmm.Vec3 objects or NumPy arrays.

Arrays of indices accept any numpy.typing.ArrayLike, such as a list, a tuple, or a NumPy array.