diff --git a/packages/essimaging/src/ess/imaging/conversion.py b/packages/essimaging/src/ess/imaging/conversion.py index e26f5611..17a5dfd7 100644 --- a/packages/essimaging/src/ess/imaging/conversion.py +++ b/packages/essimaging/src/ess/imaging/conversion.py @@ -29,8 +29,8 @@ def make_coordinate_transform_graph( graph = { **scn.conversion.graph.beamline.beamline(scatter=False), **scn.conversion.graph.tof.elastic("tof"), - 'sample_position': lambda: sample_position, - 'source_position': lambda: source_position, + 'sample_position': lambda: sample_position.position, + 'source_position': lambda: source_position.position, 'gravity': lambda: gravity, } return CoordTransformGraph(graph) diff --git a/packages/essnmx/src/ess/nmx/workflows.py b/packages/essnmx/src/ess/nmx/workflows.py index c1835dc0..9cfd2fda 100644 --- a/packages/essnmx/src/ess/nmx/workflows.py +++ b/packages/essnmx/src/ess/nmx/workflows.py @@ -129,8 +129,8 @@ def assemble_sample_metadata( return NMXSampleMetadata( name=sample_name, - crystal_rotation=crystal_rotation, - position=sample_position, + crystal_rotation=crystal_rotation.position, + position=sample_position.position, ) @@ -138,7 +138,7 @@ def assemble_source_metadata( source_position: Position[snx.NXsource, SampleRun], ) -> NMXSourceMetadata: """Assemble source metadata for NMX reduction workflow.""" - return NMXSourceMetadata(position=source_position) + return NMXSourceMetadata(position=source_position.position) def _decide_fast_axis(da: sc.DataArray) -> str: @@ -221,7 +221,7 @@ def assemble_detector_metadata( slow_axis_vector = axis_vectors[_slow_axis].to(unit=t_unit) x_pixel_size = _decide_step(empty_detector.coords['x_pixel_offset']) y_pixel_size = _decide_step(empty_detector.coords['y_pixel_offset']) - distance = sc.norm(origin - source_position.to(unit=origin.unit)) + distance = sc.norm(origin - source_position.position.to(unit=origin.unit)) # We save the first pixel position so that DIALS can read use it. flattened = empty_detector.flatten(to='detector_number') @@ -229,7 +229,7 @@ def assemble_detector_metadata( first_pixel_position = flattened['detector_number', first_pixel_number].coords[ 'position' ] - first_pixel_position_from_sample = first_pixel_position - sample_position + first_pixel_position_from_sample = first_pixel_position - sample_position.position return NMXDetectorMetadata( detector_name=detector_component['nexus_component_name'], diff --git a/packages/essreduce/pyproject.toml b/packages/essreduce/pyproject.toml index 0dae9f92..c852063f 100644 --- a/packages/essreduce/pyproject.toml +++ b/packages/essreduce/pyproject.toml @@ -31,7 +31,7 @@ dynamic = ["version"] dependencies = [ "sciline>=25.11.0", - "scipp>=26.3.0", + "scipp>=26.3.1", "scippneutron>=25.11.1", "scippnexus>=25.06.0", ] diff --git a/packages/essreduce/src/ess/reduce/nexus/types.py b/packages/essreduce/src/ess/reduce/nexus/types.py index 05dcbb62..2d4ad93d 100644 --- a/packages/essreduce/src/ess/reduce/nexus/types.py +++ b/packages/essreduce/src/ess/reduce/nexus/types.py @@ -2,7 +2,7 @@ from dataclasses import dataclass from pathlib import Path -from typing import Any, BinaryIO, Generic, NewType, TypeVar +from typing import Any, BinaryIO, Generic, NewType, TypeVar,Self import sciline import scipp as sc @@ -185,8 +185,53 @@ class NeXusData(sciline.Scope[Component, RunType, sc.DataArray], sc.DataArray): """ -class Position(sciline.Scope[Component, RunType, sc.Variable], sc.Variable): - """Position of a component such as source, sample, monitor, or detector.""" +@dataclass(init=False, repr=False, slots=True) +class Position(Generic[Component, RunType]): + """Position of a component such as source, sample, monitor, or detector. + + The position can depend on time. In this case, a time coordinate is also stored. + Use ``position`` to get the position if it is scalar, or ``positions`` + to get the position as a (potentially time-dependent) DataArray. + """ + _position: sc.Variable + _time: sc.Variable | None + + def __init__(self, pos: sc.DataArray|sc.Variable)->None: + if pos.ndim == 0: + self._position = pos.data if isinstance(pos, sc.DataArray) else pos + self._time = None + else: + if not isinstance(pos, sc.DataArray): + raise sc.DimensionError("Position is not a scalar, so it must be a DataArray") + self._position = pos.data + self._time = pos.coords['time'] + + @property + def is_dynamic(self)->bool: + return self._time is not None + + @property + def position(self) -> sc.Variable: + if self.is_dynamic: + raise sc.DimensionError("Position is time-dependent, use `positions` instead.") + return self._position + + @property + def positions(self) -> sc.DataArray: + da = sc.DataArray(self._position) + if self._time is not None: + da.coords['time'] = self._time + return da + + def __str__(self)->str: + if self.is_dynamic: + time_str = f", time={self._time}" + else: + time_str = "" + return f"Position(position={self._position}{time_str})" + + def __repr__(self)->str: + return f"Position(position={self._position}, time={self._time})" class DetectorPositionOffset(sciline.Scope[RunType, sc.Variable], sc.Variable): @@ -280,25 +325,21 @@ class NeXusTransformationChain( @dataclass class NeXusTransformation(Generic[Component, RunType]): - value: sc.Variable + """A NeXus transformation computed from a transformation chain. + + If the transformation is time-dependent, it is stored as a data array + with a 'time' coordinate. + Otherwise, the transformation is stored as a variable. + """ + + value: sc.Variable | sc.DataArray @staticmethod def from_chain( chain: NeXusTransformationChain[Component, RunType], ) -> 'NeXusTransformation[Component, RunType]': - """ - Convert a transformation chain to a single transformation. - - As transformation chains may be time-dependent, this method will need to select - a specific time point to convert to a single transformation. This may include - averaging as well as threshold checks. This is not implemented yet and we - therefore currently raise an error if the transformation chain does not compute - to a scalar. - """ - if chain.transformations.sizes != {}: - raise ValueError(f"Expected scalar transformation, got {chain}") - transform = chain.compute() - return NeXusTransformation(value=transform) + """Convert a transformation chain to a single transformation.""" + return NeXusTransformation(value=chain.compute()) class RawChoppers( diff --git a/packages/essreduce/src/ess/reduce/nexus/workflow.py b/packages/essreduce/src/ess/reduce/nexus/workflow.py index 29cd1c3d..4cbeedfb 100644 --- a/packages/essreduce/src/ess/reduce/nexus/workflow.py +++ b/packages/essreduce/src/ess/reduce/nexus/workflow.py @@ -8,6 +8,7 @@ from copy import deepcopy from typing import Any, TypeVar +import numpy as np import sciline import sciline.typing import scipp as sc @@ -275,26 +276,51 @@ def load_nexus_data( def get_transformation_chain( - detector: NeXusComponent[Component, RunType], + component: NeXusComponent[Component, RunType], ) -> NeXusTransformationChain[Component, RunType]: """ - Extract the transformation chain from a NeXus detector group. + Extract the transformation chain from a NeXus component group. Parameters ---------- - detector: - NeXus detector group. + component: + NeXus component group. """ - chain = detector['depends_on'] + chain = component['depends_on'] return NeXusTransformationChain[Component, RunType](chain) -def _time_filter(transform: sc.DataArray) -> sc.Variable: +def _collapse_runs(transform: sc.DataArray, dim: str) -> sc.DataArray: + """Collapse runs of equal values into a single value.""" + # Find indices where the data changes + different_from_previous = np.hstack( + [True, ~np.isclose(transform.values[:-1], transform.values[1:])] + ) + change_indices = np.flatnonzero(different_from_previous) + if change_indices.shape == transform.shape: + return transform # Return early to avoid expensive indexing + # Get unique values + unique_values = transform[change_indices] + + # Make bin-edges and extend range to include the whole measurement + last = unique_values.coords[dim][-1] + unique_values.coords[dim] = sc.concat( + [ + # bin-edges are left-inclusive, so we can start with coord[0] as first edge + unique_values.coords[dim], + # Surely, no experiment will last more than 10 years... + last + sc.scalar(10, unit='Y').to(unit=last.unit), + ], + dim=dim, + ) + + return unique_values + + +def _time_filter(transform: sc.DataArray) -> sc.Variable | sc.DataArray: if transform.ndim == 0 or transform.sizes == {'time': 1}: return transform.data.squeeze() - raise ValueError( - f"Transform is time-dependent: {transform}, but no filter is provided." - ) + return _collapse_runs(transform, dim='time') def to_transformation( @@ -369,6 +395,10 @@ def get_calibrated_detector( The data array is reshaped to the logical detector shape, by folding the data array along the detector_number dimension. + The output contains pixel positions computed from ``transform`` and ``offset``. + If ``transform`` is time-dependent, the output contains a 'time' dimension + and coordinate corresponding to the time coordinate of ``transform``. + Parameters ---------- detector: @@ -401,9 +431,17 @@ def get_calibrated_detector( else: transform_value = transform.value position = transform_value * offsets - return EmptyDetector[RunType]( - da.assign_coords(position=position + offset.to(unit=position.unit)) - ) + + position = position + offset.to(unit=position.unit) + if isinstance(position, sc.DataArray): # time-dependent transform + # Store position and time as separate coords because we can't store data arrays. + return EmptyDetector[RunType]( + da.broadcast( + dims=['time', *da.dims], shape=[position.sizes['time'], *da.shape] + ).assign_coords(position=position.data, time=position.coords['time']) + ) + + return EmptyDetector[RunType](da.assign_coords(position=position)) def assemble_detector_data( @@ -422,13 +460,29 @@ def assemble_detector_data( neutron_data: Neutron data array (events or histogram). """ - if neutron_data.bins is not None: + detector_coords = dict(detector.coords) + if neutron_data.is_binned: neutron_data = nexus.group_event_data( event_data=neutron_data, detector_number=detector.coords['detector_number'] ) + if 'time' in detector.dims: + # Give the neutron data a 'time' dimension matching the times in the + # detector data. Preserve the `event_time_zero` event coord. + # This is needed to add time-dependent detector coords and masks below. + neutron_data = neutron_data.bin( + event_time_zero=detector_coords['time'].rename(time='event_time_zero') + ).rename_dims(event_time_zero='time') + neutron_data.coords['time'] = neutron_data.coords.pop('event_time_zero') + else: + position = detector_coords.get('position') + if position is not None and 'time' in position.dims: + raise NotImplementedError( + "Time-dependent positions are not yet supported for histogram data." + ) + return RawDetector[RunType]( _add_variances(neutron_data) - .assign_coords(detector.coords) + .assign_coords(detector_coords) .assign_masks(detector.masks) ) @@ -659,7 +713,6 @@ def load_source_metadata_from_nexus( definitions["NXdetector"] = _StrippedDetector definitions["NXmonitor"] = _StrippedMonitor - _common_providers = ( gravity_vector_neg_y, file_path_to_file_spec, diff --git a/packages/essreduce/src/ess/reduce/time_of_flight/eto_to_tof.py b/packages/essreduce/src/ess/reduce/time_of_flight/eto_to_tof.py index 7982680b..109ad2f8 100644 --- a/packages/essreduce/src/ess/reduce/time_of_flight/eto_to_tof.py +++ b/packages/essreduce/src/ess/reduce/time_of_flight/eto_to_tof.py @@ -365,8 +365,8 @@ def detector_ltotal_from_straight_line_approximation( """ graph = { **scn.conversion.graph.beamline.beamline(scatter=True), - 'source_position': lambda: source_position, - 'sample_position': lambda: sample_position, + 'source_position': lambda: source_position.position, + 'sample_position': lambda: sample_position.position, 'gravity': lambda: gravity, } return DetectorLtotal[RunType]( @@ -393,7 +393,7 @@ def monitor_ltotal_from_straight_line_approximation( """ graph = { **scn.conversion.graph.beamline.beamline(scatter=False), - 'source_position': lambda: source_position, + 'source_position': lambda: source_position.position, } return MonitorLtotal[RunType, MonitorType]( monitor_beamline.transform_coords( diff --git a/packages/essreduce/tests/nexus/workflow_test.py b/packages/essreduce/tests/nexus/workflow_test.py index 9128c47e..a5ba59f9 100644 --- a/packages/essreduce/tests/nexus/workflow_test.py +++ b/packages/essreduce/tests/nexus/workflow_test.py @@ -114,7 +114,30 @@ def test_can_compute_position_of_group(depends_on: snx.TransformationChain) -> N chain, interval=TimeInterval(slice(None, None)), ) - assert_identical(workflow.compute_position(trans), position) + assert_identical(workflow.compute_position(trans).position, position) + + +def test_can_compute_position_of_group_time_dependent( + time_dependent_depends_on: snx.TransformationChain, +) -> None: + position = sc.DataArray( + sc.vectors( + dims=['time'], + values=[[1.0, 1.0, 0.0], [1.0, 2.0, 0.0], [1.0, 3.0, 0.0]], + unit='m', + ), + coords={'time': sc.array(dims=['time'], values=[0.0, 1.0, 2.0], unit='s')}, + ) + + group = workflow.NeXusComponent[snx.NXsource, SampleRun]( + sc.DataGroup(depends_on=time_dependent_depends_on) + ) + chain = workflow.get_transformation_chain(group) + trans = workflow.to_transformation( + chain, + interval=TimeInterval(slice(None, None)), + ) + assert_identical(workflow.compute_position(trans).positions, position) def test_to_transform_with_positional_time_interval( @@ -172,16 +195,6 @@ def test_to_transform_with_label_based_time_interval_single_point( assert sc.identical(transform * origin, sc.vector([1.0, 3.0, 0.0], unit='m')) -def test_to_transform_raises_if_interval_does_not_yield_unique_value( - time_dependent_depends_on: snx.TransformationChain, -) -> None: - with pytest.raises(ValueError, match='Transform is time-dependent'): - workflow.to_transformation( - time_dependent_depends_on, - TimeInterval(slice(sc.scalar(0.1, unit='s'), sc.scalar(1.9, unit='s'))), - ) - - def test_given_no_sample_load_nexus_sample_returns_group_with_origin_depends_on( loki_tutorial_sample_run_60250: Path, ) -> None: @@ -198,7 +211,7 @@ def test_given_no_sample_load_nexus_sample_returns_group_with_origin_depends_on( interval=TimeInterval(slice(None, None)), ) position = workflow.compute_position(transformation) - assert_identical(position, sc.vector([0.0, 0.0, 0.0], unit='m')) + assert_identical(position.position, sc.vector([0.0, 0.0, 0.0], unit='m')) def test_get_transformation_chain_raises_exception_if_position_not_found( diff --git a/packages/essreduce/tests/time_of_flight/workflow_test.py b/packages/essreduce/tests/time_of_flight/workflow_test.py index a9848517..c99f0660 100644 --- a/packages/essreduce/tests/time_of_flight/workflow_test.py +++ b/packages/essreduce/tests/time_of_flight/workflow_test.py @@ -68,8 +68,8 @@ def workflow() -> GenericTofWorkflow: wf[time_of_flight.LookupTableRelativeErrorThreshold] = {'detector': np.inf} wf[EmptyDetector[SampleRun]] = calibrated_beamline wf[NeXusData[snx.NXdetector, SampleRun]] = nexus_data - wf[Position[snx.NXsample, SampleRun]] = sc.vector([0, 0, 77], unit='m') - wf[Position[snx.NXsource, SampleRun]] = sc.vector([0, 0, 0], unit='m') + wf[Position[snx.NXsample, SampleRun]] = Position[snx.NXsample, SampleRun](sc.vector([0, 0, 77], unit='m')) + wf[Position[snx.NXsource, SampleRun]] = Position[snx.NXsample, SampleRun](sc.vector([0, 0, 0], unit='m')) return wf diff --git a/pixi.lock b/pixi.lock index e5ff84db..9c947735 100644 --- a/pixi.lock +++ b/pixi.lock @@ -10,28 +10,105 @@ environments: packages: linux-64: - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-20_gnu.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/adwaita-icon-theme-49.0-unix_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/at-spi2-atk-2.38.0-h0630a04_3.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/linux-64/at-spi2-core-2.40.3-h0630a04_0.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/linux-64/atk-1.0-2.38.0-h04ea711_2.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/bzip2-1.0.8-hda65f42_9.conda - 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