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Implement horace tests for metadata
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@jl-wynen
jl-wynen committed Nov 1, 2024
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244 changes: 237 additions & 7 deletions tests/horace_test.py
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@@ -1,11 +1,27 @@
# SPDX-License-Identifier: BSD-3-Clause
# Copyright (c) 2024 Scipp contributors (https://github.com/scipp)

import os
from datetime import datetime, timedelta, timezone
from pathlib import Path
from typing import Any

import numpy as np
import pytest
import scipp as sc
from dateutil.parser import parse as parse_datetime

from sqomega import Sqw
from sqomega import (
EnergyMode,
Sqw,
SqwDndMetadata,
SqwIXExperiment,
SqwIXNullInstrument,
SqwIXSample,
SqwIXSource,
SqwLineAxes,
SqwLineProj,
)

pace_neutrons = pytest.importorskip("pace_neutrons")

Expand All @@ -15,10 +31,224 @@ def matlab() -> Any:
return pace_neutrons.Matlab()


def test_load_empty_file(matlab: Any) -> None:
with Sqw.build("empty.sqw").create():
pass
@pytest.fixture
def dnd_metadata() -> SqwDndMetadata:
return SqwDndMetadata(
axes=SqwLineAxes(
title="My Axes",
label=["u1", "u2", "u3", "u4"],
img_scales=[
sc.scalar(1.0, unit='1/angstrom'),
sc.scalar(1.0, unit='1/angstrom'),
sc.scalar(1.0, unit='1/angstrom'),
sc.scalar(1.0, unit='meV'),
],
img_range=[
sc.array(dims=["range"], values=[0.0, 1.0], unit='1/angstrom'),
sc.array(dims=["range"], values=[0.0, 1.0], unit='1/angstrom'),
sc.array(dims=["range"], values=[0.0, 1.0], unit='1/angstrom'),
sc.array(dims=["range"], values=[0.0, 1.0], unit='meV'),
],
# must be > 1
n_bins_all_dims=sc.array(dims=['axis'], values=[2, 2, 2, 2], unit=None),
single_bin_defines_iax=sc.array(dims=['axis'], values=[True] * 4),
dax=sc.arange('axis', 4, unit=None),
offset=[
sc.scalar(0.0, unit='1/angstrom'),
sc.scalar(0.0, unit='1/angstrom'),
sc.scalar(0.0, unit='1/angstrom'),
sc.scalar(0.0, unit='meV'),
],
changes_aspect_ratio=True,
filename="dnd_axes",
filepath="/dnd",
),
proj=SqwLineProj(
title="My Projection",
lattice_spacing=sc.vector([2.86, 2.86, 2.86], unit='1/angstrom'),
lattice_angle=sc.vector([90.0, 90.0, 90.0], unit='deg'),
offset=[
sc.scalar(0.0, unit='1/angstrom'),
sc.scalar(0.0, unit='1/angstrom'),
sc.scalar(0.0, unit='1/angstrom'),
sc.scalar(0.0, unit='meV'),
],
label=["u1", "u2", "u3", "u4"],
u=sc.vector([1.0, 0.0, 0.0], unit='1/angstrom'),
v=sc.vector([0.0, 1.0, 0.0], unit='1/angstrom'),
w=None,
non_orthogonal=False,
type="aaa",
),
)

obj = matlab.read_horace("empty.sqw")
print(obj) # noqa: T201
pytest.fail("Not implemented")

@pytest.fixture
def null_instrument() -> SqwIXNullInstrument:
return SqwIXNullInstrument(
name='Custom Instrument',
source=SqwIXSource(
name='My Source',
target_name='The target',
frequency=sc.scalar(13.4, unit='MHz'),
),
)


@pytest.fixture
def sample() -> SqwIXSample:
return SqwIXSample(
name='Vibranium',
lattice_spacing=sc.vector([2.86, 2.86, 2.86], unit='1/angstrom'),
lattice_angle=sc.vector([90.0, 90.0, 90.0], unit='deg'),
)


@pytest.fixture
def experiment_template() -> SqwIXExperiment:
return SqwIXExperiment(
run_id=0,
efix=sc.scalar(1.0, unit='meV'),
emode=EnergyMode.direct,
en=sc.array(dims=['energy_transfer'], values=[], unit='meV'),
psi=sc.scalar(0.0, unit='rad'),
u=sc.vector([1.0, 0.0, 0.0], unit='1/angstrom'),
v=sc.vector([0.0, 1.0, 0.0], unit='1/angstrom'),
omega=sc.scalar(0.0, unit='rad'),
dpsi=sc.scalar(0.0, unit='rad'),
gl=sc.scalar(0.0, unit='rad'),
gs=sc.scalar(0.0, unit='rad'),
filename='experiment1.nxspe',
filepath='/data',
)


def test_horace_roundtrip_main_header(
matlab: Any,
dnd_metadata: SqwDndMetadata,
null_instrument: SqwIXNullInstrument,
sample: SqwIXSample,
experiment_template: SqwIXExperiment,
tmp_path: Path,
) -> None:
path = tmp_path / "roundtrip_main_header.sqw"
with (
Sqw.build(path, title="Minimal test file")
.add_default_instrument(null_instrument)
.add_default_sample(sample)
.add_empty_dnd_data(dnd_metadata)
.register_pixel_data(n_pixels=1, n_dims=4, experiments=[experiment_template])
.create()
) as sqw:
sqw.write_pixel_data(np.zeros((1, 9)), run=0)

loaded_file = matlab.read_horace(os.fspath(path))
main_header = loaded_file.main_header
assert main_header.filename == path.name
assert main_header.title == "Minimal test file"
assert main_header.nfiles == 1
assert (
parse_datetime(main_header.creation_date).astimezone(tz=timezone.utc)
- datetime.now(tz=timezone.utc)
) < timedelta(seconds=5)


def test_horace_roundtrip_null_instruments(
matlab: Any,
dnd_metadata: SqwDndMetadata,
null_instrument: SqwIXNullInstrument,
sample: SqwIXSample,
experiment_template: SqwIXExperiment,
tmp_path: Path,
) -> None:
path = tmp_path / "roundtrip_null_instrument.sqw"
with (
Sqw.build(path)
.add_default_instrument(null_instrument)
.add_default_sample(sample)
.add_empty_dnd_data(dnd_metadata)
.register_pixel_data(n_pixels=1, n_dims=4, experiments=[experiment_template])
.create()
) as sqw:
sqw.write_pixel_data(np.zeros((1, 9)), run=0)

loaded_file = matlab.read_horace(os.fspath(path))
loaded_instruments = loaded_file.experiment_info.instruments.unique_objects
assert np.array(loaded_instruments.n_objects).squeeze() == 1
loaded = loaded_instruments[0]
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


def test_horace_roundtrip_sample(
matlab: Any,
dnd_metadata: SqwDndMetadata,
null_instrument: SqwIXNullInstrument,
sample: SqwIXSample,
experiment_template: SqwIXExperiment,
tmp_path: Path,
) -> None:
path = tmp_path / "roundtrip_sample.sqw"
with (
Sqw.build(path)
.add_default_instrument(null_instrument)
.add_default_sample(sample)
.add_empty_dnd_data(dnd_metadata)
.register_pixel_data(n_pixels=1, n_dims=4, experiments=[experiment_template])
.create()
) as sqw:
sqw.write_pixel_data(np.zeros((1, 9)), run=0)

loaded_file = matlab.read_horace(os.fspath(path))
loaded_samples = loaded_file.experiment_info.samples.unique_objects
assert loaded_samples.n_objects.squeeze() == 1
loaded = loaded_samples[0]
assert loaded.name == sample.name
np.testing.assert_equal(
loaded.alatt.squeeze(), sample.lattice_spacing.to(unit='1/angstrom').values
)
np.testing.assert_equal(
loaded.angdeg.squeeze(), sample.lattice_angle.to(unit='deg').values
)


def test_horace_roundtrip_experiment(
matlab: Any,
dnd_metadata: SqwDndMetadata,
null_instrument: SqwIXNullInstrument,
sample: SqwIXSample,
experiment_template: SqwIXExperiment,
tmp_path: Path,
) -> None:
path = tmp_path / "roundtrip_experiment.sqw"
with (
Sqw.build(path)
.add_default_instrument(null_instrument)
.add_default_sample(sample)
.add_empty_dnd_data(dnd_metadata)
.register_pixel_data(n_pixels=1, n_dims=4, experiments=[experiment_template])
.create()
) as sqw:
sqw.write_pixel_data(np.zeros((1, 9)), run=0)

loaded_file = matlab.read_horace(os.fspath(path))
loaded_experiments = loaded_file.experiment_info.expdata
assert matlab.numel(loaded_experiments).squeeze() == 1
loaded = loaded_experiments[0]
expected = experiment_template

assert loaded.run_id.squeeze() == expected.run_id + 1
np.testing.assert_equal(loaded.efix, expected.efix.to(unit='meV').value)
assert loaded.emode == expected.emode.value
np.testing.assert_equal(loaded.en.squeeze(), expected.en.to(unit='meV').values)
np.testing.assert_equal(loaded.psi.squeeze(), expected.psi.to(unit='rad').value)
np.testing.assert_equal(loaded.u.squeeze(), expected.u.to(unit='1/angstrom').values)
np.testing.assert_equal(loaded.v.squeeze(), expected.v.to(unit='1/angstrom').values)
np.testing.assert_equal(loaded.omega.squeeze(), expected.omega.to(unit='rad').value)
np.testing.assert_equal(loaded.dpsi.squeeze(), expected.dpsi.to(unit='rad').value)
np.testing.assert_equal(loaded.gl.squeeze(), expected.gl.to(unit='rad').value)
np.testing.assert_equal(loaded.gs.squeeze(), expected.gs.to(unit='rad').value)
assert loaded.filename == expected.filename
assert loaded.filepath == expected.filepath

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