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Implement fix for #179, comment debug code #181

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May 22, 2024
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Implement fix for #179, comment debug code #181

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16 changes: 9 additions & 7 deletions lib/xrayutilities/simpack/powder.py
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Original file line number Diff line number Diff line change
Expand Up @@ -15,7 +15,7 @@
# along with this program; if not, see <http://www.gnu.org/licenses/>.
#
# Copyright (C) 2015-2017 Marcus H. Mendenhall <marcus.mendenhall@nist.gov>
# Copyright (c) 2017-2023 Dominik Kriegner <dominik.kriegner@gmail.com>
# Copyright (c) 2017-2024 Dominik Kriegner <dominik.kriegner@gmail.com>

# FP_profile was derived from http://dx.doi.org/10.6028/jres.120.014.c

Expand Down Expand Up @@ -58,6 +58,8 @@
# 15 August, 2018 -- MHM
# fixed apparent error in flip of eps0 across twotheta=90 around line 681
#
# 3 April, 2024
# comment debugging code which looks for negative intensities. see issue 179

"""
This module contains the core definitions for the XRD Fundamental Parameneters
Expand Down Expand Up @@ -730,12 +732,12 @@ def axial_helper(self, outerbound, innerbound, epsvals, destination,
intg[0] += y0 * dx0
intg[-2] += y0 * dx1

# intensities are never less than zero!
if min(intg[:-1]) < -1e-10 * max(intg[:-1]):
print("bad parameters:", (5 * "%10.4f") %
(peakpos, innerbound, outerbound, k, y0))
print(len(intg), intg[:-1])
raise ValueError("Bad axial helper parameters")
# # intensities are never less than zero!
# if min(intg[:-1]) < -1e-10 * max(intg[:-1]):
# print("bad parameters:", (5 * "%10.4f") %
# (peakpos, innerbound, outerbound, k, y0))
# print(len(intg), intg[:-1])
# raise ValueError("Bad axial helper parameters")

# now, make sure the underlying area is the exactly correct
# integral, without bumps due to discretizing the grid.
Expand Down