Figure 7.

The relative contribution (scaled such that the maximum contribution is unity) to profile values by coefficients corresponding to different values of n (the degree of the expansion, n ≤ p, where p is the truncation number). For this particular molecule, a value of p = 15 causes an error for all values of q, while a value of p = 50 is adequate (but wasteful of computations) for the q = 0.5Å ⁻¹ case, but inadequate for q = 1.0Å ⁻¹ or q = 2.0Å ⁻¹. A properly chosen truncation number can ensure accurate computations, while ensuring that no wasteful computations are performed.