Update sqw tests

Author: jl-wynen

src/scippneutron/io/sqw/_sqw.py

@@ -435,12 +435,18 @@ def g(n: str) -> Any:
         (e,) = candidate_efix
         efix = sc.scalar(e.value, unit="meV")
 
+    emode = EnergyMode(g("emode"))
+
     raw_en = _get_struct_field(struct, "en").data
-    if isinstance(raw_en, np.ndarray):
-        # en = raw_en.squeeze()
-        en = raw_en  # TODO ?! no squeeze in indirect mode?
+    raw_en = (
+        raw_en
+        if isinstance(raw_en, np.ndarray)
+        else np.array([e.value for e in raw_en])
+    )
+    if emode == EnergyMode.indirect:
+        en = sc.array(dims=["detector", "energy_transfer"], values=raw_en, unit="meV")
     else:
-        en = [e.value for e in raw_en]
+        en = sc.array(dims=["energy_transfer"], values=raw_en.squeeze(), unit="meV")
 
     angle_unit = sc.Unit("deg" if g("angular_is_degree") else "rad")
 
@@ -449,9 +455,8 @@ def g(n: str) -> Any:
         filepath=g("filepath"),
         run_id=int(g("run_id")) - 1,
         efix=efix,
-        emode=EnergyMode(g("emode")),
-        # TODO indirect mode
-        en=sc.array(dims=["detector", "energy_transfer"], values=en, unit="meV"),
+        emode=emode,
+        en=en,
         psi=sc.scalar(g("psi"), unit=angle_unit),
         u=sc.vector(_get_struct_field(struct, "u").data, unit="1/angstrom"),
         v=sc.vector(_get_struct_field(struct, "v").data, unit="1/angstrom"),

tests/io/sqw/sqw_horace_test.py

@@ -8,6 +8,7 @@
 from typing import Any
 
 import numpy as np
+import numpy.typing as npt
 import pytest
 import scipp as sc
 from dateutil.parser import parse as parse_datetime
@@ -134,25 +135,17 @@ def experiment_template() -> SqwIXExperiment:
 def pixel_data() -> sc.DataArray:
     rng = np.random.default_rng(9293)
     n_pixels = 76
-    # Chosen numbers can all be represented in float32 to allow exact comparisons.
-    return sc.DataArray(
-        sc.array(
-            dims=['obs'],
-            values=rng.uniform(0, 100, n_pixels).astype('float32'),
-            variances=rng.uniform(0.1, 1, n_pixels).astype('float32'),
-            unit='count',
-        ),
-        coords={
-            'idet': sc.arange('obs', 0, n_pixels, unit=None).astype(int) // sc.index(3),
-            'irun': sc.arange('obs', 0, n_pixels, unit=None).astype(int) // sc.index(2),
-            'ien': sc.arange('obs', 0, 2 * n_pixels, 2, unit=None).astype(int)
-            // sc.index(10),
-            'u1': sc.arange('obs', 0.0, n_pixels + 0.0, unit='1/Å'),
-            'u2': sc.arange('obs', 1.0, n_pixels + 1.0, unit='1/Å'),
-            'u3': sc.arange('obs', 2.0, n_pixels + 2.0, unit='1/Å'),
-            'u4': sc.arange('obs', n_pixels, unit='meV') * 2,
-        },
-    )
+    return np.c_[
+        np.arange(0.0, n_pixels + 0.0),  # u1
+        np.arange(1.0, n_pixels + 1.0),  # u2
+        np.arange(2.0, n_pixels + 2.0),  # u3
+        np.arange(0.0, n_pixels),  # u4
+        np.ones(n_pixels) % 2 + 1,  # irun
+        np.arange(0, n_pixels) % 5 + 1,  # idet
+        np.arange(0, n_pixels) % 3 + 1,  # ien
+        rng.uniform(0, 100, n_pixels),  # values
+        rng.uniform(0.1, 1, n_pixels),  # errors
+    ].astype(np.float32)
 
 
 def test_horace_roundtrip_main_header(
@@ -161,7 +154,7 @@ def test_horace_roundtrip_main_header(
     null_instrument: SqwIXNullInstrument,
     sample: SqwIXSample,
     experiment_template: SqwIXExperiment,
-    pixel_data: sc.DataArray,
+    pixel_data: npt.NDArray[np.float32],
     tmp_path: Path,
 ) -> None:
     path = tmp_path / "roundtrip_main_header.sqw"
@@ -191,7 +184,7 @@ def test_horace_roundtrip_null_instruments(
     null_instrument: SqwIXNullInstrument,
     sample: SqwIXSample,
     experiment_template: SqwIXExperiment,
-    pixel_data: sc.DataArray,
+    pixel_data: npt.NDArray[np.float32],
     tmp_path: Path,
 ) -> None:
     path = tmp_path / "roundtrip_null_instrument.sqw"
@@ -211,7 +204,9 @@ def test_horace_roundtrip_null_instruments(
     assert loaded.name == null_instrument.name
     assert loaded.source.name == null_instrument.source.name
     assert loaded.source.target_name == null_instrument.source.target_name
-    assert loaded.source.frequency == null_instrument.source.frequency.value
+    assert (
+        loaded.source.frequency == null_instrument.source.frequency.to(unit='Hz').value
+    )
 
 
 def test_horace_roundtrip_sample(
@@ -220,7 +215,7 @@ def test_horace_roundtrip_sample(
     null_instrument: SqwIXNullInstrument,
     sample: SqwIXSample,
     experiment_template: SqwIXExperiment,
-    pixel_data: sc.DataArray,
+    pixel_data: npt.NDArray[np.float32],
     tmp_path: Path,
 ) -> None:
     path = tmp_path / "roundtrip_sample.sqw"
@@ -252,7 +247,7 @@ def test_horace_roundtrip_experiment(
     null_instrument: SqwIXNullInstrument,
     sample: SqwIXSample,
     experiment_template: SqwIXExperiment,
-    pixel_data: sc.DataArray,
+    pixel_data: npt.NDArray[np.float32],
     tmp_path: Path,
 ) -> None:
     path = tmp_path / "roundtrip_experiment.sqw"
@@ -291,7 +286,7 @@ def test_horace_roundtrip_experiment_indirect(
     dnd_metadata: SqwDndMetadata,
     null_instrument: SqwIXNullInstrument,
     sample: SqwIXSample,
-    pixel_data: sc.DataArray,
+    pixel_data: npt.NDArray[np.float32],
     tmp_path: Path,
 ) -> None:
     experiment_template = SqwIXExperiment(
@@ -353,7 +348,7 @@ def test_horace_roundtrip_pixels(
     null_instrument: SqwIXNullInstrument,
     sample: SqwIXSample,
     experiment_template: SqwIXExperiment,
-    pixel_data: sc.DataArray,
+    pixel_data: npt.NDArray[np.float32],
     tmp_path: Path,
 ) -> None:
     path = tmp_path / "roundtrip_pixels.sqw"
@@ -362,10 +357,6 @@ def test_horace_roundtrip_pixels(
         replace(experiment_template, run_id=0, filename="experiment_1.nxspe"),
         replace(experiment_template, run_id=1, filename="experiment_2.nxspe"),
     ]
-    rng = np.random.default_rng(526)
-    pixel_data.coords['irun'] = sc.array(
-        dims=['obs'], values=rng.integers(0, 2, len(pixel_data)), unit=None
-    )
 
     (
         Sqw.build(path, title="Pixel test file")
@@ -377,18 +368,12 @@ def test_horace_roundtrip_pixels(
     )
 
     loaded = matlab.read_horace(os.fspath(path))
-    np.testing.assert_equal(loaded.pix.u1.squeeze(), pixel_data.coords['u1'].values)
-    np.testing.assert_equal(loaded.pix.u2.squeeze(), pixel_data.coords['u2'].values)
-    np.testing.assert_equal(loaded.pix.u3.squeeze(), pixel_data.coords['u3'].values)
-    np.testing.assert_equal(loaded.pix.dE.squeeze(), pixel_data.coords['u4'].values)
-    np.testing.assert_equal(
-        loaded.pix.run_idx.squeeze(), pixel_data.coords['irun'].values
-    )
-    np.testing.assert_equal(
-        loaded.pix.detector_idx.squeeze(), pixel_data.coords['idet'].values
-    )
-    np.testing.assert_equal(
-        loaded.pix.energy_idx.squeeze(), pixel_data.coords['ien'].values
-    )
-    np.testing.assert_equal(loaded.pix.signal.squeeze(), pixel_data.values)
-    np.testing.assert_equal(loaded.pix.variance.squeeze(), pixel_data.variances)
+    np.testing.assert_equal(loaded.pix.u1.squeeze(), pixel_data[:, 0])
+    np.testing.assert_equal(loaded.pix.u2.squeeze(), pixel_data[:, 1])
+    np.testing.assert_equal(loaded.pix.u3.squeeze(), pixel_data[:, 2])
+    np.testing.assert_equal(loaded.pix.dE.squeeze(), pixel_data[:, 3])
+    np.testing.assert_equal(loaded.pix.run_idx.squeeze(), pixel_data[:, 4])
+    np.testing.assert_equal(loaded.pix.detector_idx.squeeze(), pixel_data[:, 5])
+    np.testing.assert_equal(loaded.pix.energy_idx.squeeze(), pixel_data[:, 6])
+    np.testing.assert_equal(loaded.pix.signal.squeeze(), pixel_data[:, 7])
+    np.testing.assert_equal(loaded.pix.variance.squeeze(), pixel_data[:, 8])

tests/io/sqw/sqw_read_test.py

@@ -159,7 +159,10 @@ def test_read_expdata(intact_v4_sqw: Path | BytesIO) -> None:
     )
     sc.testing.assert_identical(
         expdata[0].u,
-        sc.vector([0.9957987070083618, 0.002324522938579321, -0.004358167294412851]),
+        sc.vector(
+            [0.9957987070083618, 0.002324522938579321, -0.004358167294412851],
+            unit='1/Å',
+        ),
     )