paramagpy.fit.pcs_gradient_orthogonality_dot

paramagpy.fit.pcs_gradient_orthogonality_dot(metals, position)

An experimental metric for calculating the likelihood of a particular nuclear position being well localised from multiple tensors. This algorithm calculates the normalised PCS graident vector arising at a given position from each tensor provided. It then calculates the pairwise dot product of each vector and averages their absolute value.

Parameters

• metals (list of Metal objects) – a list of paramagpy metal objects which define the tensors.

• position (numpy.ndarray of floats) – the [x,y,z] coordinate to calculated the orthogonality score

Returns

score – the orthogonality score. This is necessarily between 0 and 1 for this metric. A lower score defies a more favourable orthogonality between PCS gradient vectors. Note that a value of zero is not possible when more than 4 metals are provided.

Return type

float