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allow shorter pre-edge range, selecting by number of energy points
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newville committed Jun 26, 2024
1 parent af52eb4 commit ae625dc
Showing 1 changed file with 6 additions and 4 deletions.
10 changes: 6 additions & 4 deletions larch/xafs/pre_edge.py
Original file line number Diff line number Diff line change
Expand Up @@ -185,14 +185,16 @@ def preedge(energy, mu, e0=None, step=None, nnorm=None, nvict=0, pre1=None,
pre1 = 5.0*round((energy[1] - e0)/5.0)
else:
pre1 = 2.0*round((energy[1] - e0)/2.0)

pre1 = max(pre1, (min(energy) - e0))
if pre2 is None or (pre2 < pre1 +5):
if pre2 is None:
pre2 = 0.5*pre1
if (pre1 < -10) and (pre2 < pre1 + 2):
pre2 = pre1/2.0
if pre1 > pre2:
pre1, pre2 = pre2, pre1
ipre1 = index_of(energy-e0, pre1)
ipre2 = index_of(energy-e0, pre2)
if ipre2 < ipre1 + 2 + nvict:
pre2 = (energy-e0)[int(ipre1 + 2 + nvict)]

if norm2 is None:
norm2 = 5.0*round((max(energy) - e0)/5.0)
if norm2 < 0:
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