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fix: update wavelengths #155

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Merged
merged 5 commits into from
Jan 30, 2025
Merged

fix: update wavelengths #155

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c5c2da9
docs: add news
yucongalicechen Jan 27, 2025
703b16a
fix: fix wavelength values
yucongalicechen Jan 27, 2025
64e7c4d
fix: make anode type case insensitive, add related tests
yucongalicechen Jan 27, 2025
89a907a
fix: put WAVELENGTHS into a json file, simplified logic for set_wavel…
yucongalicechen Jan 28, 2025
63df4ff
fix: merge recut updates from main, remove wavelength json file
yucongalicechen Jan 29, 2025
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23 changes: 23 additions & 0 deletions news/wavelength.rst
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Original file line number Diff line number Diff line change
@@ -0,0 +1,23 @@
**Added:**

* <news item>

**Changed:**

* Increased the number of significant figures for wavelength and separated values for Ka1 and Ka2.

**Deprecated:**

* <news item>

**Removed:**

* <news item>

**Fixed:**

* <news item>

**Security:**

* <news item>
15 changes: 14 additions & 1 deletion src/diffpy/labpdfproc/tools.py
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Expand Up @@ -4,7 +4,20 @@
from diffpy.utils.diffraction_objects import ANGLEQUANTITIES, QQUANTITIES, XQUANTITIES
from diffpy.utils.tools import check_and_build_global_config, compute_mud, get_package_info, get_user_info

WAVELENGTHS = {"Mo": 0.71073, "Ag": 0.59, "Cu": 1.5406}
# Reference values are taken from https://x-server.gmca.aps.anl.gov/cgi/www_dbli.exe?x0hdb=waves
# Ka1Ka2 values are calculated as: (Ka1 * 2 + Ka2) / 3
# For CuKa1Ka2: (1.54056 * 2 + 1.544398) / 3 = 1.54184
WAVELENGTHS = {
"Mo": 0.71073,
"MoKa1": 0.70930,
"MoKa1Ka2": 0.71073,
"Ag": 0.56087,
"AgKa1": 0.55941,
"AgKa1Ka2": 0.56087,
"Cu": 1.54184,
"CuKa1": 1.54056,
"CuKa1Ka2": 1.54184,
}
known_sources = [key for key in WAVELENGTHS.keys()]

# Exclude wavelength from metadata to prevent duplication,
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2 changes: 1 addition & 1 deletion tests/test_tools.py
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Expand Up @@ -168,7 +168,7 @@ def test_set_output_directory_bad(user_filesystem):
"inputs, expected",
[
([], {"wavelength": 0.71073, "anode_type": "Mo"}),
(["--anode-type", "Ag"], {"wavelength": 0.59, "anode_type": "Ag"}),
(["--anode-type", "Ag"], {"wavelength": 0.56087, "anode_type": "Ag"}),
(["--wavelength", "0.25"], {"wavelength": 0.25, "anode_type": None}),
(["--wavelength", "0.25", "--anode-type", "Ag"], {"wavelength": 0.25, "anode_type": None}),
],
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