increased PDFCalculator.rstep gives very different PDF

diffpy / diffpy.srreal

Python library for PDF calculation and assortment of real-space utilities.

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increased PDFCalculator.rstep gives very different PDF #11

Open pavoljuhas opened 6 years ago

pavoljuhas commented 6 years ago

This stanza gives much different PDF values although they should not depend on r-sampling. Find out what is going wrong with qmax cutoff and/or rstep interpolation.

pc = PDFCalculator(qmax=11, rstep=0.01)
ni = loadStructure('nickel.cif')
r0, g0 = pc(ni, rstep=0.01, qmax=11)
r1, g1 = pc(ni, rstep=numpy.pi / 11, qmax=11)