paramagpy.metal.make_tensor

paramagpy.metal.make_tensor(x, y, z, axial, rhombic, alpha, beta, gamma, lanthanide=None, temperature=298.15)

Make a ChiTensor isntance from given parameters. This is designed to use pdb coordinates (x, y, z) and euler angles from an output like Numbat.

Parameters

• y, z (x,) – tensor position in pdb coordiante in Angstroms

• rhombic (axial,) – the tensor anisotropies in units 10^-32

• beta, gamma (alpha,) – the euler angles in degrees that maps the tensor to the pdb (I think?)

Returns

ChiTensor – a tensor object for calulating paramagnetic effects on nuclear spins in the pdb coordinate

Return type

object paramagpy.metal.Metal