paramagpy.metal.make_tensor

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

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

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

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

  • gamma (alpha, beta,) – 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