diff --git a/setup.py b/setup.py index c14b97f..6d1bf84 100644 --- 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 index 4f0cf2d..afcea56 100644 --- 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 index 80e1fac..122b782 100644 Binary files a/tests/test_realworld/ts1_reflection/ref.table.pkl and b/tests/test_realworld/ts1_reflection/ref.table.pkl differ diff --git a/tests/test_reflection/ref.fit_kajfez_0.pkl b/tests/test_reflection/ref.fit_kajfez_0.pkl index f4c5094..c4163b5 100644 Binary files a/tests/test_reflection/ref.fit_kajfez_0.pkl and b/tests/test_reflection/ref.fit_kajfez_0.pkl differ diff --git a/tests/test_reflection/ref.fit_kajfez_1.pkl b/tests/test_reflection/ref.fit_kajfez_1.pkl index 4d17573..004d792 100644 Binary files a/tests/test_reflection/ref.fit_kajfez_1.pkl and b/tests/test_reflection/ref.fit_kajfez_1.pkl differ diff --git a/tests/test_reflection/ref.prune_cutoff.pkl b/tests/test_reflection/ref.prune_cutoff.pkl index 4bd758d..d1693ad 100644 Binary files a/tests/test_reflection/ref.prune_cutoff.pkl and b/tests/test_reflection/ref.prune_cutoff.pkl differ