Fix reflection.cutoff_prune() (#90)

* Fix normalisation in prune_cutoff * Fix reflection tests * Fix realworld tests * Freeze xarray so tests pass * Urgh.
dgbowl · Feb 22, 2024 · b3b4e6e · b3b4e6e
1 parent b20a4fc
commit b3b4e6e
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diff --git a/setup.py b/setup.py
@@ -42,6 +42,7 @@
         "chemicals>=1.0.0",
         "rdkit>=2022.3",
         "h5netcdf~=1.0",
+        "xarray < 2023.11",
         "xarray-datatree>=0.0.12",
         "dgbowl-schemas>=116",
         "matplotlib>=3.5.0",

diff --git a/src/dgpost/transform/reflection.py b/src/dgpost/transform/reflection.py
@@ -114,7 +114,7 @@ def prune_cutoff(
     pi = _find_peak(near, absgamma, freq)
     max_v = absgamma.max()
     min_v = absgamma[pi]
-    norm = absgamma - (min_v / (max_v / min_v))
+    norm = (absgamma - min_v) / (max_v - min_v)
     for l in range(pi - 1):
         li = pi - l
         if norm[li] <= cutoff:

diff --git a/tests/test_realworld/ts1_reflection/ref.table.pkl b/tests/test_realworld/ts1_reflection/ref.table.pkl
diff --git a/tests/test_reflection/ref.fit_kajfez_0.pkl b/tests/test_reflection/ref.fit_kajfez_0.pkl
diff --git a/tests/test_reflection/ref.fit_kajfez_1.pkl b/tests/test_reflection/ref.fit_kajfez_1.pkl
diff --git a/tests/test_reflection/ref.prune_cutoff.pkl b/tests/test_reflection/ref.prune_cutoff.pkl