ChessAnalysisPipeline 0.0.17.dev3__py3-none-any.whl
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- CHAP/TaskManager.py +216 -0
- CHAP/__init__.py +27 -0
- CHAP/common/__init__.py +57 -0
- CHAP/common/models/__init__.py +8 -0
- CHAP/common/models/common.py +124 -0
- CHAP/common/models/integration.py +659 -0
- CHAP/common/models/map.py +1291 -0
- CHAP/common/processor.py +2869 -0
- CHAP/common/reader.py +658 -0
- CHAP/common/utils.py +110 -0
- CHAP/common/writer.py +730 -0
- CHAP/edd/__init__.py +23 -0
- CHAP/edd/models.py +876 -0
- CHAP/edd/processor.py +3069 -0
- CHAP/edd/reader.py +1023 -0
- CHAP/edd/select_material_params_gui.py +348 -0
- CHAP/edd/utils.py +1572 -0
- CHAP/edd/writer.py +26 -0
- CHAP/foxden/__init__.py +19 -0
- CHAP/foxden/models.py +71 -0
- CHAP/foxden/processor.py +124 -0
- CHAP/foxden/reader.py +224 -0
- CHAP/foxden/utils.py +80 -0
- CHAP/foxden/writer.py +168 -0
- CHAP/giwaxs/__init__.py +11 -0
- CHAP/giwaxs/models.py +491 -0
- CHAP/giwaxs/processor.py +776 -0
- CHAP/giwaxs/reader.py +8 -0
- CHAP/giwaxs/writer.py +8 -0
- CHAP/inference/__init__.py +7 -0
- CHAP/inference/processor.py +69 -0
- CHAP/inference/reader.py +8 -0
- CHAP/inference/writer.py +8 -0
- CHAP/models.py +227 -0
- CHAP/pipeline.py +479 -0
- CHAP/processor.py +125 -0
- CHAP/reader.py +124 -0
- CHAP/runner.py +277 -0
- CHAP/saxswaxs/__init__.py +7 -0
- CHAP/saxswaxs/processor.py +8 -0
- CHAP/saxswaxs/reader.py +8 -0
- CHAP/saxswaxs/writer.py +8 -0
- CHAP/server.py +125 -0
- CHAP/sin2psi/__init__.py +7 -0
- CHAP/sin2psi/processor.py +8 -0
- CHAP/sin2psi/reader.py +8 -0
- CHAP/sin2psi/writer.py +8 -0
- CHAP/tomo/__init__.py +15 -0
- CHAP/tomo/models.py +210 -0
- CHAP/tomo/processor.py +3862 -0
- CHAP/tomo/reader.py +9 -0
- CHAP/tomo/writer.py +59 -0
- CHAP/utils/__init__.py +6 -0
- CHAP/utils/converters.py +188 -0
- CHAP/utils/fit.py +2947 -0
- CHAP/utils/general.py +2655 -0
- CHAP/utils/material.py +274 -0
- CHAP/utils/models.py +595 -0
- CHAP/utils/parfile.py +224 -0
- CHAP/writer.py +122 -0
- MLaaS/__init__.py +0 -0
- MLaaS/ktrain.py +205 -0
- MLaaS/mnist_img.py +83 -0
- MLaaS/tfaas_client.py +371 -0
- chessanalysispipeline-0.0.17.dev3.dist-info/LICENSE +60 -0
- chessanalysispipeline-0.0.17.dev3.dist-info/METADATA +29 -0
- chessanalysispipeline-0.0.17.dev3.dist-info/RECORD +70 -0
- chessanalysispipeline-0.0.17.dev3.dist-info/WHEEL +5 -0
- chessanalysispipeline-0.0.17.dev3.dist-info/entry_points.txt +2 -0
- chessanalysispipeline-0.0.17.dev3.dist-info/top_level.txt +2 -0
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"""Map related Pydantic model classes."""
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# System modules
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from copy import deepcopy
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from functools import (
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cache,
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lru_cache,
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)
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import os
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from typing import (
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Literal,
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Optional,
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)
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# Third party modules
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import numpy as np
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from pydantic import (
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Field,
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FilePath,
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PrivateAttr,
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conint,
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conlist,
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constr,
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field_validator,
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model_validator,
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)
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from pyspec.file.spec import FileSpec
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from typing_extensions import Annotated
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# Local modules
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from CHAP.models import CHAPBaseModel
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class Detector(CHAPBaseModel):
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"""Class representing a single detector.
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:ivar id: The detector id (e.g. name or channel index).
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:type id: str
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:ivar attrs: Additional detector configuration attributes.
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:type attrs: dict, optional
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"""
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id_: constr(min_length=1) = Field(alias='id')
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attrs: Optional[Annotated[dict, Field(validate_default=True)]] = {}
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@field_validator('id_', mode='before')
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@classmethod
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def validate_id(cls, id_):
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"""Validate the detector id.
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:param id: The detector id (e.g. name or channel index).
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:type id: int, str
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:return: The detector id.
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:rtype: str
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"""
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if isinstance(id_, int):
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return str(id_)
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return id_
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#RV maybe better to use model_validator, see v2 docs?
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@field_validator('attrs')
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@classmethod
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def validate_attrs(cls, attrs):
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"""Validate any additional detector configuration attributes.
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:param attrs: Any additional attributes to `Detector`.
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:type attrs: dict
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:raises ValueError: Invalid attribute.
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:return: The validated field for `attrs`.
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:rtype: dict
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"""
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# RV FIX add eta
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name = attrs.get('name')
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if name is not None:
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if isinstance(name, int):
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attrs['name'] = str(name)
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elif not isinstance(name, str):
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raise ValueError
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return attrs
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def get_id(self):
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return self.id_
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class DetectorConfig(CHAPBaseModel):
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"""Class representing a detector configuration.
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:ivar detectors: Detector list.
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:type detectors: list[Detector]
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"""
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detectors: conlist(item_type=Detector, min_length=1)
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class Sample(CHAPBaseModel):
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"""Class representing a sample metadata configuration.
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:ivar name: The name of the sample.
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:type name: str
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:ivar description: A description of the sample.
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:type description: str, optional
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"""
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name: constr(min_length=1)
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description: Optional[str] = ''
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class SpecScans(CHAPBaseModel):
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"""Class representing a set of scans from a single SPEC file.
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:ivar spec_file: Path to the SPEC file.
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:type spec_file: str
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:ivar scan_numbers: List of scan numbers to use.
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:type scan_numbers: Union(int, list[int], str)
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:ivar par_file: Path to a non-default SMB par file.
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:type par_file: str, optional
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"""
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spec_file: FilePath
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scan_numbers: conlist(item_type=conint(gt=0), min_length=1)
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par_file: Optional[FilePath] = None
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@field_validator('spec_file')
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@classmethod
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def validate_spec_file(cls, spec_file):
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"""Validate the specified SPEC file.
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:param spec_file: Path to the SPEC file.
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:type spec_file: str
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:raises ValueError: If the SPEC file is invalid.
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:return: Absolute path to the SPEC file.
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:rtype: str
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"""
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try:
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spec_file = os.path.abspath(spec_file)
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FileSpec(spec_file)
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except Exception as exc:
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raise ValueError(f'Invalid SPEC file {spec_file}') from exc
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return spec_file
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@field_validator('scan_numbers', mode='before')
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@classmethod
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def validate_scan_numbers(cls, scan_numbers, info):
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"""Validate the specified list of scan numbers.
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:param scan_numbers: List of scan numbers.
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:type scan_numbers: Union(int, list[int], str)
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:param info: Pydantic validator info object.
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:type info: pydantic_core._pydantic_core.ValidationInfo
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:raises ValueError: If a specified scan number is not found in
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the SPEC file.
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:return: List of scan numbers.
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:rtype: list[int]
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"""
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if isinstance(scan_numbers, int):
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scan_numbers = [scan_numbers]
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elif isinstance(scan_numbers, str):
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# Local modules
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from CHAP.utils.general import string_to_list
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scan_numbers = string_to_list(scan_numbers)
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spec_file = info.data.get('spec_file')
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if spec_file is not None:
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spec_scans = FileSpec(spec_file)
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for scan_number in scan_numbers:
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scan = spec_scans.get_scan_by_number(scan_number)
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if scan is None:
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raise ValueError(
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f'No scan number {scan_number} in {spec_file}')
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return scan_numbers
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@field_validator('par_file', mode='before')
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@classmethod
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def validate_par_file(cls, par_file):
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"""Validate the specified SMB par file.
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:param par_file: Path to a non-default SMB par file.
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:type par_file: str
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:raises ValueError: If the SMB par file is invalid.
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:return: Absolute path to the SMB par file.
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:rtype: str
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"""
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if par_file is None or not par_file:
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return None
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par_file = os.path.abspath(par_file)
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if not os.path.isfile(par_file):
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raise ValueError(f'Invalid SMB par file {par_file}')
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return par_file
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@property
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def scanparsers(self):
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"""Returns the list of `ScanParser`s for each of the scans
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specified by the SPEC file and scan numbers belonging to this
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instance of `SpecScans`.
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"""
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return [self.get_scanparser(scan_no) for scan_no in self.scan_numbers]
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def get_scanparser(self, scan_number):
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"""Return a `ScanParser` for the specified scan number in the
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specified SPEC file.
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:param scan_number: Scan number to get a `ScanParser` for.
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:type scan_number: int
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:return: `ScanParser` for the specified scan number.
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:rtype: ScanParser
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"""
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if self.par_file is None:
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return get_scanparser(self.spec_file, scan_number)
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return get_scanparser(
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self.spec_file, scan_number, par_file=self.par_file)
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def get_index(self, scan_number, scan_step_index, map_config):
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"""Return a tuple representing the index of a specific step in
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a specific SPEC scan within a map.
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:param scan_number: Scan number to get index for.
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:type scan_number: int
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:param scan_step_index: Scan step index to get index for.
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:type scan_step_index: int
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:param map_config: Map configuration to get index for.
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:type map_config: MapConfig
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:return: Index for the specified scan number and scan step
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index within the specified map configuration.
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:rtype: tuple
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"""
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index = ()
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for independent_dimension in map_config.independent_dimensions:
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coordinate_index = list(
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map_config.coords[independent_dimension.label]).index(
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independent_dimension.get_value(
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self, scan_number, scan_step_index,
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map_config.scalar_data))
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index = (coordinate_index, *index)
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return index
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def get_detector_data(self, detectors, scan_number, scan_step_index):
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"""Return the raw data from the specified detectors at the
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specified scan number and scan step index.
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:param detectors: List of detector prefixes to get raw data
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for.
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:type detectors: list[str]
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:param scan_number: Scan number to get data for.
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:type scan_number: int
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:param scan_step_index: Scan step index to get data for.
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:type scan_step_index: int
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:return: Data from the specified detectors for the specified
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scan number and scan step index.
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:rtype: list[np.ndarray]
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"""
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return get_detector_data(
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tuple([detector.prefix for detector in detectors]),
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self.spec_file,
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scan_number,
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scan_step_index)
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@cache
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def get_available_scan_numbers(spec_file):
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"""Get the available scan numbers.
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:param spec_file: Path to the SPEC file.
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:type spec_file: str
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"""
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return list(FileSpec(spec_file).scans.keys())
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@cache
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def get_scanparser(spec_file, scan_number, par_file=None):
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"""Get the scanparser.
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:param spec_file: Path to the SPEC file.
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:type spec_file: str
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:param scan_number: Scan number to get data for.
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:type scan_number: int
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:param par_file: Path to a SMB par file.
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:type par_file: str, optional
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"""
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# pylint: disable=undefined-variable
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if scan_number not in get_available_scan_numbers(spec_file):
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return None
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if par_file is None:
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return ScanParser(spec_file, scan_number)
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return ScanParser(spec_file, scan_number, par_file=par_file)
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@lru_cache(maxsize=10)
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def get_detector_data(
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|
+
detector_prefixes, spec_file, scan_number, scan_step_index):
|
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|
+
"""Get the detector data.
|
|
288
|
+
|
|
289
|
+
:param detector_prefixes: The detector prefixes.
|
|
290
|
+
:type detector_prefixes: Union[tuple[str], list[str]]
|
|
291
|
+
:ivar spec_file: Path to the SPEC file.
|
|
292
|
+
:type spec_file: str
|
|
293
|
+
:param scan_number: Scan number to get data for.
|
|
294
|
+
:type scan_number: int
|
|
295
|
+
:param scan_step_index: The scan step index.
|
|
296
|
+
:type scan_step_index: int
|
|
297
|
+
"""
|
|
298
|
+
detector_data = []
|
|
299
|
+
scanparser = get_scanparser(spec_file, scan_number)
|
|
300
|
+
for prefix in detector_prefixes:
|
|
301
|
+
image_data = scanparser.get_detector_data(prefix, scan_step_index)
|
|
302
|
+
detector_data.append(image_data)
|
|
303
|
+
return detector_data
|
|
304
|
+
|
|
305
|
+
|
|
306
|
+
class PointByPointScanData(CHAPBaseModel):
|
|
307
|
+
"""Class representing a source of raw scalar-valued data for which
|
|
308
|
+
a value was recorded at every point in a `MapConfig`.
|
|
309
|
+
|
|
310
|
+
:ivar label: A user-defined label for referring to this data in
|
|
311
|
+
the NeXus file and in other tools.
|
|
312
|
+
:type label: str
|
|
313
|
+
:ivar units: The units in which the data were recorded.
|
|
314
|
+
:type units: str
|
|
315
|
+
:ivar data_type: Represents how these data were recorded at time
|
|
316
|
+
of data collection.
|
|
317
|
+
:type data_type: Literal['spec_motor', 'spec_motor_absolute',
|
|
318
|
+
'scan_column', 'smb_par', 'expression', 'detector_log_timestamps']
|
|
319
|
+
:ivar name: Represents the name with which these raw data were
|
|
320
|
+
recorded at time of data collection.
|
|
321
|
+
:type name: str
|
|
322
|
+
"""
|
|
323
|
+
label: constr(min_length=1)
|
|
324
|
+
units: constr(strip_whitespace=True, min_length=1)
|
|
325
|
+
data_type: Literal[
|
|
326
|
+
'spec_motor', 'spec_motor_absolute', 'scan_column', 'smb_par',
|
|
327
|
+
'expression', 'detector_log_timestamps']
|
|
328
|
+
name: constr(strip_whitespace=True, min_length=1)
|
|
329
|
+
ndigits: Optional[conint(ge=0)] = None
|
|
330
|
+
|
|
331
|
+
@field_validator('label')
|
|
332
|
+
@classmethod
|
|
333
|
+
def validate_label(cls, label):
|
|
334
|
+
"""Validate that the supplied `label` does not conflict with
|
|
335
|
+
any of the values for `label` reserved for certain data needed
|
|
336
|
+
to perform corrections.
|
|
337
|
+
|
|
338
|
+
:param label: The value of `label` to validate.
|
|
339
|
+
:type label: str
|
|
340
|
+
:raises ValueError: If `label` is one of the reserved values.
|
|
341
|
+
:return: The originally supplied value `label`.
|
|
342
|
+
:rtype: str
|
|
343
|
+
"""
|
|
344
|
+
if ((not issubclass(cls,CorrectionsData))
|
|
345
|
+
and label in CorrectionsData.reserved_labels()):
|
|
346
|
+
raise ValueError(
|
|
347
|
+
f'{cls.__class__.__name__}.label may not be any of the following '
|
|
348
|
+
f'reserved values: {CorrectionsData.reserved_labels()}')
|
|
349
|
+
return label
|
|
350
|
+
|
|
351
|
+
def validate_for_station(self, station):
|
|
352
|
+
"""Validate this instance of `PointByPointScanData` for a
|
|
353
|
+
certain choice of station (beamline).
|
|
354
|
+
|
|
355
|
+
:param station: The name of the station (in 'idxx' format).
|
|
356
|
+
:type station: str
|
|
357
|
+
:raises TypeError: If the station is not compatible with the
|
|
358
|
+
value of the `data_type` attribute for this instance of
|
|
359
|
+
PointByPointScanData.
|
|
360
|
+
"""
|
|
361
|
+
if (station.lower() not in ('id1a3', 'id3a')
|
|
362
|
+
and self.data_type == 'smb_par'):
|
|
363
|
+
raise TypeError(
|
|
364
|
+
f'{self.__class__.__name__}.data_type may not be "smb_par" '
|
|
365
|
+
f'when station is "{station}"')
|
|
366
|
+
if (not station.lower() == 'id3b'
|
|
367
|
+
and self.data_type == 'detector_log_timestamps'):
|
|
368
|
+
raise TypeError(
|
|
369
|
+
f'{self.__class__.__name__}.data_type may not be'
|
|
370
|
+
+ f' "detector_log_timestamps" when station is "{station}"')
|
|
371
|
+
|
|
372
|
+
def validate_for_spec_scans(
|
|
373
|
+
self, spec_scans, scan_step_index='all'):
|
|
374
|
+
"""Validate this instance of `PointByPointScanData` for a list
|
|
375
|
+
of `SpecScans`.
|
|
376
|
+
|
|
377
|
+
:param spec_scans: A list of `SpecScans` whose raw data will
|
|
378
|
+
be checked for the presence of the data represented by
|
|
379
|
+
this instance of `PointByPointScanData`.
|
|
380
|
+
:type spec_scans: list[SpecScans]
|
|
381
|
+
:param scan_step_index: A specific scan step index to validate,
|
|
382
|
+
defaults to `'all'`.
|
|
383
|
+
:type scan_step_index: Union[Literal['all'],int], optional
|
|
384
|
+
:raises RuntimeError: If the data represented by this instance
|
|
385
|
+
of `PointByPointScanData` is missing for the specified
|
|
386
|
+
scan steps.
|
|
387
|
+
"""
|
|
388
|
+
for scans in spec_scans:
|
|
389
|
+
for scan_number in scans.scan_numbers:
|
|
390
|
+
scanparser = scans.get_scanparser(scan_number)
|
|
391
|
+
if scan_step_index == 'all':
|
|
392
|
+
scan_step_index_range = range(scanparser.spec_scan_npts)
|
|
393
|
+
else:
|
|
394
|
+
scan_step_index_range = range(
|
|
395
|
+
scan_step_index, 1+scan_step_index)
|
|
396
|
+
for index in scan_step_index_range:
|
|
397
|
+
try:
|
|
398
|
+
self.get_value(scans, scan_number, index)
|
|
399
|
+
except Exception as exc:
|
|
400
|
+
raise RuntimeError(
|
|
401
|
+
f'Could not find data for {self.name} '
|
|
402
|
+
f'(data_type "{self.data_type}") '
|
|
403
|
+
f'on scan number {scan_number} '
|
|
404
|
+
f'for index {index} '
|
|
405
|
+
f'in spec file {scans.spec_file}') from exc
|
|
406
|
+
|
|
407
|
+
def validate_for_scalar_data(self, scalar_data):
|
|
408
|
+
"""Used for `PointByPointScanData` objects with a `data_type`
|
|
409
|
+
of `'expression'`. Validate that the `scalar_data` field of a
|
|
410
|
+
`MapConfig` object contains all the items necessary for
|
|
411
|
+
evaluating the expression.
|
|
412
|
+
|
|
413
|
+
:param scalar_data: the `scalar_data` field of a `MapConfig`
|
|
414
|
+
that this `PointByPointScanData` object will be validated
|
|
415
|
+
against.
|
|
416
|
+
:type scalar_data: list[PointByPointScanData]
|
|
417
|
+
:raises ValueError: if `scalar_data` does not contain items
|
|
418
|
+
needed for evaluating the expression.
|
|
419
|
+
"""
|
|
420
|
+
# Third party modules
|
|
421
|
+
from ast import parse
|
|
422
|
+
from asteval import get_ast_names
|
|
423
|
+
|
|
424
|
+
labels = get_ast_names(parse(self.name))
|
|
425
|
+
for label in ('round', 'np', 'numpy'):
|
|
426
|
+
try:
|
|
427
|
+
labels.remove(label)
|
|
428
|
+
except Exception:
|
|
429
|
+
pass
|
|
430
|
+
for l in labels:
|
|
431
|
+
if l in ('round', 'np', 'numpy'):
|
|
432
|
+
continue
|
|
433
|
+
label_found = False
|
|
434
|
+
for s_d in scalar_data:
|
|
435
|
+
if s_d.label == l:
|
|
436
|
+
label_found = True
|
|
437
|
+
break
|
|
438
|
+
if not label_found:
|
|
439
|
+
raise ValueError(
|
|
440
|
+
f'{l} is not the label of an item in scalar_data')
|
|
441
|
+
|
|
442
|
+
def get_value(
|
|
443
|
+
self, spec_scans, scan_number, scan_step_index=0,
|
|
444
|
+
scalar_data=None, relative=True, ndigits=None):
|
|
445
|
+
"""Return the value recorded for this instance of
|
|
446
|
+
`PointByPointScanData` at a specific scan step.
|
|
447
|
+
|
|
448
|
+
:param spec_scans: An instance of `SpecScans` in which the
|
|
449
|
+
requested scan step occurs.
|
|
450
|
+
:type spec_scans: SpecScans
|
|
451
|
+
:param scan_number: The number of the scan in which the
|
|
452
|
+
requested scan step occurs.
|
|
453
|
+
:type scan_number: int
|
|
454
|
+
:param scan_step_index: The index of the requested scan step,
|
|
455
|
+
defaults to `0`.
|
|
456
|
+
:type scan_step_index: int, optional
|
|
457
|
+
:param scalar_data: list of scalar data configurations used to
|
|
458
|
+
get values for `PointByPointScanData` objects with
|
|
459
|
+
`data_type == 'expression'`.
|
|
460
|
+
:type scalar_data: list[PointByPointScanData], optional
|
|
461
|
+
:param relative: Whether to return a relative value or not,
|
|
462
|
+
defaults to `True` (only applies to SPEC motor values).
|
|
463
|
+
:type relative: bool, optional
|
|
464
|
+
:params ndigits: Round SPEC motor values to the specified
|
|
465
|
+
number of decimals if set.
|
|
466
|
+
:type ndigits: int, optional
|
|
467
|
+
:return: The value recorded of the data represented by this
|
|
468
|
+
instance of `PointByPointScanData` at the scan step
|
|
469
|
+
requested.
|
|
470
|
+
:rtype: float
|
|
471
|
+
"""
|
|
472
|
+
if 'spec_motor' in self.data_type:
|
|
473
|
+
if ndigits is None:
|
|
474
|
+
ndigits = self.ndigits
|
|
475
|
+
if 'absolute' in self.data_type:
|
|
476
|
+
relative = False
|
|
477
|
+
return get_spec_motor_value(
|
|
478
|
+
spec_scans.spec_file, scan_number, scan_step_index, self.name,
|
|
479
|
+
relative, ndigits)
|
|
480
|
+
if self.data_type == 'scan_column':
|
|
481
|
+
return get_spec_counter_value(
|
|
482
|
+
spec_scans.spec_file, scan_number, scan_step_index, self.name)
|
|
483
|
+
if self.data_type == 'smb_par':
|
|
484
|
+
return get_smb_par_value(
|
|
485
|
+
spec_scans.spec_file, scan_number, self.name)
|
|
486
|
+
if self.data_type == 'expression':
|
|
487
|
+
if scalar_data is None:
|
|
488
|
+
scalar_data = []
|
|
489
|
+
return get_expression_value(
|
|
490
|
+
spec_scans, scan_number, scan_step_index, self.name,
|
|
491
|
+
scalar_data)
|
|
492
|
+
if self.data_type == 'detector_log_timestamps':
|
|
493
|
+
timestamps = get_detector_log_timestamps(
|
|
494
|
+
spec_scans.spec_file, scan_number, self.name)
|
|
495
|
+
if scan_step_index >= 0:
|
|
496
|
+
return timestamps[scan_step_index]
|
|
497
|
+
return timestamps
|
|
498
|
+
return None
|
|
499
|
+
|
|
500
|
+
@cache
|
|
501
|
+
def get_spec_motor_value(
|
|
502
|
+
spec_file, scan_number, scan_step_index, spec_mnemonic,
|
|
503
|
+
relative=True, ndigits=None):
|
|
504
|
+
"""Return the value recorded for a SPEC motor at a specific scan
|
|
505
|
+
step.
|
|
506
|
+
|
|
507
|
+
:param spec_file: Location of a SPEC file in which the requested
|
|
508
|
+
scan step occurs.
|
|
509
|
+
:type spec_scans: str
|
|
510
|
+
:param scan_number: The number of the scan in which the requested
|
|
511
|
+
scan step occurs.
|
|
512
|
+
:type scan_number: int
|
|
513
|
+
:param scan_step_index: The index of the requested scan step.
|
|
514
|
+
:type scan_step_index: int
|
|
515
|
+
:param spec_mnemonic: The menmonic of a SPEC motor.
|
|
516
|
+
:type spec_mnemonic: str
|
|
517
|
+
:param relative: Whether to return a relative value or not,
|
|
518
|
+
defaults to `True`.
|
|
519
|
+
:type relative: bool, optional
|
|
520
|
+
:params ndigits: Round SPEC motor values to the specified
|
|
521
|
+
number of decimals if set.
|
|
522
|
+
:type ndigits: int, optional
|
|
523
|
+
:return: The value of the motor at the scan step requested.
|
|
524
|
+
:rtype: float
|
|
525
|
+
"""
|
|
526
|
+
scanparser = get_scanparser(spec_file, scan_number)
|
|
527
|
+
if (hasattr(scanparser, 'spec_scan_motor_mnes')
|
|
528
|
+
and spec_mnemonic in scanparser.spec_scan_motor_mnes):
|
|
529
|
+
motor_i = scanparser.spec_scan_motor_mnes.index(spec_mnemonic)
|
|
530
|
+
if scan_step_index >= 0:
|
|
531
|
+
scan_step = np.unravel_index(
|
|
532
|
+
scan_step_index,
|
|
533
|
+
scanparser.spec_scan_shape,
|
|
534
|
+
order='F')
|
|
535
|
+
motor_value = \
|
|
536
|
+
scanparser.get_spec_scan_motor_vals(
|
|
537
|
+
relative)[motor_i][scan_step[motor_i]]
|
|
538
|
+
else:
|
|
539
|
+
motor_value = scanparser.get_spec_scan_motor_vals(
|
|
540
|
+
relative)[motor_i]
|
|
541
|
+
if len(scanparser.spec_scan_shape) == 2:
|
|
542
|
+
if motor_i == 0:
|
|
543
|
+
motor_value = np.concatenate(
|
|
544
|
+
[motor_value] * scanparser.spec_scan_shape[1])
|
|
545
|
+
else:
|
|
546
|
+
motor_value = np.repeat(
|
|
547
|
+
motor_value, scanparser.spec_scan_shape[0])
|
|
548
|
+
else:
|
|
549
|
+
motor_value = scanparser.get_spec_positioner_value(spec_mnemonic)
|
|
550
|
+
if ndigits is not None:
|
|
551
|
+
motor_value = np.round(motor_value, ndigits)
|
|
552
|
+
return motor_value
|
|
553
|
+
|
|
554
|
+
@cache
|
|
555
|
+
def get_spec_counter_value(
|
|
556
|
+
spec_file, scan_number, scan_step_index, spec_column_label):
|
|
557
|
+
"""Return the value recorded for a SPEC counter at a specific scan
|
|
558
|
+
step.
|
|
559
|
+
|
|
560
|
+
:param spec_file: Location of a SPEC file in which the requested
|
|
561
|
+
scan step occurs.
|
|
562
|
+
:type spec_scans: str
|
|
563
|
+
:param scan_number: The number of the scan in which the requested
|
|
564
|
+
scan step occurs.
|
|
565
|
+
:type scan_number: int
|
|
566
|
+
:param scan_step_index: The index of the requested scan step.
|
|
567
|
+
:type scan_step_index: int
|
|
568
|
+
:param spec_column_label: The label of a SPEC data column.
|
|
569
|
+
:type spec_column_label: str
|
|
570
|
+
:return: The value of the counter at the scan step requested.
|
|
571
|
+
:rtype: float
|
|
572
|
+
"""
|
|
573
|
+
scanparser = get_scanparser(spec_file, scan_number)
|
|
574
|
+
if scan_step_index >= 0:
|
|
575
|
+
return scanparser.spec_scan_data[spec_column_label][scan_step_index]
|
|
576
|
+
return scanparser.spec_scan_data[spec_column_label]
|
|
577
|
+
|
|
578
|
+
@cache
|
|
579
|
+
def get_smb_par_value(spec_file, scan_number, par_name):
|
|
580
|
+
"""Return the value recorded for a specific scan in SMB-tyle .par
|
|
581
|
+
file.
|
|
582
|
+
|
|
583
|
+
:param spec_file: Location of a SPEC file in which the requested
|
|
584
|
+
scan step occurs.
|
|
585
|
+
:type spec_scans: str
|
|
586
|
+
:param scan_number: The number of the scan in which the requested
|
|
587
|
+
scan step occurs.
|
|
588
|
+
:type scan_number: int
|
|
589
|
+
:param par_name: The name of the column in the .par file.
|
|
590
|
+
:type par_name: str
|
|
591
|
+
:return: The value of the .par file value for the scan requested.
|
|
592
|
+
:rtype: float
|
|
593
|
+
"""
|
|
594
|
+
scanparser = get_scanparser(spec_file, scan_number)
|
|
595
|
+
return scanparser.pars[par_name]
|
|
596
|
+
|
|
597
|
+
def get_expression_value(
|
|
598
|
+
spec_scans, scan_number, scan_step_index, expression,
|
|
599
|
+
scalar_data):
|
|
600
|
+
"""Return the value of an evaluated expression of other sources of
|
|
601
|
+
point-by-point scalar scan data for a single point.
|
|
602
|
+
|
|
603
|
+
:param spec_scans: An instance of `SpecScans` in which the
|
|
604
|
+
requested scan step occurs.
|
|
605
|
+
:type spec_scans: SpecScans
|
|
606
|
+
:param scan_number: The number of the scan in which the requested
|
|
607
|
+
scan step occurs.
|
|
608
|
+
:type scan_number: int
|
|
609
|
+
:param scan_step_index: The index of the requested scan step.
|
|
610
|
+
:type scan_step_index: int
|
|
611
|
+
:param expression: The string expression to evaluate.
|
|
612
|
+
:type expression: str
|
|
613
|
+
:param scalar_data: the `scalar_data` field of a `MapConfig`
|
|
614
|
+
object (used to provide values for variables used in
|
|
615
|
+
`expression`).
|
|
616
|
+
:type scalar_data: list[PointByPointScanData]
|
|
617
|
+
:return: The value of the .par file value for the scan requested.
|
|
618
|
+
:rtype: float
|
|
619
|
+
"""
|
|
620
|
+
# Third party modules
|
|
621
|
+
from ast import parse
|
|
622
|
+
from asteval import get_ast_names, Interpreter
|
|
623
|
+
|
|
624
|
+
labels = get_ast_names(parse(expression))
|
|
625
|
+
symtable = {}
|
|
626
|
+
for l in labels:
|
|
627
|
+
if l == 'round':
|
|
628
|
+
symtable[l] = round
|
|
629
|
+
for s_d in scalar_data:
|
|
630
|
+
if s_d.label == l:
|
|
631
|
+
symtable[l] = s_d.get_value(
|
|
632
|
+
spec_scans, scan_number, scan_step_index, scalar_data)
|
|
633
|
+
aeval = Interpreter(symtable=symtable)
|
|
634
|
+
return aeval(expression)
|
|
635
|
+
|
|
636
|
+
@cache
|
|
637
|
+
def get_detector_log_timestamps(spec_file, scan_number, detector_prefix):
|
|
638
|
+
"""Return the list of detector timestamps for the given scan &
|
|
639
|
+
detector prefix.
|
|
640
|
+
|
|
641
|
+
:param spec_file: Location of a SPEC file in which the requested
|
|
642
|
+
scan occurs.
|
|
643
|
+
:type spec_scans: str
|
|
644
|
+
:param scan_number: The number of the scan for which to return
|
|
645
|
+
detector log timestamps.
|
|
646
|
+
:type scan_number: int
|
|
647
|
+
:param detector_prefix: The prefix of the detecotr whose log file
|
|
648
|
+
should be used.
|
|
649
|
+
:return: All detector log timestamps for the given scan.
|
|
650
|
+
:rtype: list[float]
|
|
651
|
+
"""
|
|
652
|
+
sp = get_scanparser(spec_file, scan_number)
|
|
653
|
+
return sp.get_detector_log_timestamps(detector_prefix)
|
|
654
|
+
|
|
655
|
+
def validate_data_source_for_map_config(data_source, info):
|
|
656
|
+
"""Confirm that an instance of PointByPointScanData is valid for
|
|
657
|
+
the station and scans provided by a map configuration dictionary.
|
|
658
|
+
|
|
659
|
+
:param data_source: The input object to validate.
|
|
660
|
+
:type data_source: PointByPointScanData
|
|
661
|
+
:param info: Pydantic validator info object.
|
|
662
|
+
:type info: pydantic_core._pydantic_core.ValidationInfo
|
|
663
|
+
:raises Exception: If `data_source` cannot be validated.
|
|
664
|
+
:return: The validated `data_source` instance.
|
|
665
|
+
:rtype: PointByPointScanData
|
|
666
|
+
"""
|
|
667
|
+
def _validate_data_source_for_map_config(data_source, info):
|
|
668
|
+
if isinstance(data_source, list):
|
|
669
|
+
return [_validate_data_source_for_map_config(d_s, info)
|
|
670
|
+
for d_s in data_source]
|
|
671
|
+
if data_source is not None:
|
|
672
|
+
values = info.data
|
|
673
|
+
if data_source.data_type == 'expression':
|
|
674
|
+
data_source.validate_for_scalar_data(values['scalar_data'])
|
|
675
|
+
else:
|
|
676
|
+
import_scanparser(
|
|
677
|
+
values['station'], values['experiment_type'])
|
|
678
|
+
data_source.validate_for_station(values['station'])
|
|
679
|
+
data_source.validate_for_spec_scans(values['spec_scans'])
|
|
680
|
+
return data_source
|
|
681
|
+
|
|
682
|
+
return _validate_data_source_for_map_config(data_source, info)
|
|
683
|
+
|
|
684
|
+
|
|
685
|
+
class IndependentDimension(PointByPointScanData):
|
|
686
|
+
"""Class representing the source of data to identify the
|
|
687
|
+
coordinate values along one dimension of a `MapConfig`.
|
|
688
|
+
|
|
689
|
+
:ivar start: Sarting index for slicing all datasets of a
|
|
690
|
+
`MapConfig` along this axis, defaults to `0`.
|
|
691
|
+
:type start: int, optional
|
|
692
|
+
:ivar end: Ending index for slicing all datasets of a `MapConfig`
|
|
693
|
+
along this axis, defaults to the total number of unique values
|
|
694
|
+
along this axis in the associated `MapConfig`.
|
|
695
|
+
:type end: int, optional
|
|
696
|
+
:ivar step: Step for slicing all datasets of a `MapConfig` along
|
|
697
|
+
this axis, defaults to `1`.
|
|
698
|
+
:type step: int, optional
|
|
699
|
+
"""
|
|
700
|
+
start: Optional[conint(ge=0)] = 0
|
|
701
|
+
end: Optional[int] = None
|
|
702
|
+
step: Optional[conint(gt=0)] = 1
|
|
703
|
+
|
|
704
|
+
# @field_validator('step')
|
|
705
|
+
# @classmethod
|
|
706
|
+
# def validate_step(cls, step):
|
|
707
|
+
# """Validate that the supplied value of `step`.
|
|
708
|
+
#
|
|
709
|
+
# :param step: The value of `step` to validate.
|
|
710
|
+
# :type step: str
|
|
711
|
+
# :raises ValueError: If `step` is zero.
|
|
712
|
+
# :return: The originally supplied value `step`.
|
|
713
|
+
# :rtype: int
|
|
714
|
+
# """
|
|
715
|
+
# if step == 0 :
|
|
716
|
+
# raise ValueError('slice step cannot be zero')
|
|
717
|
+
# return step
|
|
718
|
+
|
|
719
|
+
|
|
720
|
+
class CorrectionsData(PointByPointScanData):
|
|
721
|
+
"""Class representing the special instances of
|
|
722
|
+
`PointByPointScanData` that are used by certain kinds of
|
|
723
|
+
`CorrectionConfig` tools.
|
|
724
|
+
|
|
725
|
+
:ivar label: One of the reserved values required by
|
|
726
|
+
`CorrectionConfig`.
|
|
727
|
+
:type label: Literal['presample_intensity', 'postsample_intensity',
|
|
728
|
+
'dwell_time_actual']
|
|
729
|
+
:ivar data_type: Represents how these data were recorded at time
|
|
730
|
+
of data collection.
|
|
731
|
+
:type data_type: Literal['scan_column', 'smb_par']
|
|
732
|
+
"""
|
|
733
|
+
label: Literal['presample_intensity', 'postsample_intensity',
|
|
734
|
+
'dwell_time_actual']
|
|
735
|
+
data_type: Literal['scan_column','smb_par']
|
|
736
|
+
|
|
737
|
+
@classmethod
|
|
738
|
+
def reserved_labels(cls):
|
|
739
|
+
"""Return a list of all the labels reserved for
|
|
740
|
+
corrections-related scalar data.
|
|
741
|
+
|
|
742
|
+
:return: A list of reserved labels.
|
|
743
|
+
:rtype: list[str]
|
|
744
|
+
"""
|
|
745
|
+
return list((*cls.model_fields['label'].annotation.__args__, 'round'))
|
|
746
|
+
|
|
747
|
+
|
|
748
|
+
class PresampleIntensity(CorrectionsData):
|
|
749
|
+
"""Class representing a source of raw data for the intensity of
|
|
750
|
+
the beam that is incident on the sample.
|
|
751
|
+
|
|
752
|
+
:ivar label: Must be `'presample_intensity"`.
|
|
753
|
+
:type label: Literal['presample_intensity']
|
|
754
|
+
:ivar units: Must be `'counts'`.
|
|
755
|
+
:type units: Literal['counts']
|
|
756
|
+
"""
|
|
757
|
+
label: Literal['presample_intensity'] = 'presample_intensity'
|
|
758
|
+
units: Literal['counts'] = 'counts'
|
|
759
|
+
|
|
760
|
+
|
|
761
|
+
class PostsampleIntensity(CorrectionsData):
|
|
762
|
+
"""Class representing a source of raw data for the intensity of
|
|
763
|
+
the beam that has passed through the sample.
|
|
764
|
+
|
|
765
|
+
:ivar label: Must be `'postsample_intensity'`.
|
|
766
|
+
:type label: Literal['postsample_intensity']
|
|
767
|
+
:ivar units: Must be `'counts'`.
|
|
768
|
+
:type units: Literal['counts']
|
|
769
|
+
"""
|
|
770
|
+
label: Literal['postsample_intensity'] = 'postsample_intensity'
|
|
771
|
+
units: Literal['counts'] = 'counts'
|
|
772
|
+
|
|
773
|
+
|
|
774
|
+
class DwellTimeActual(CorrectionsData):
|
|
775
|
+
"""Class representing a source of raw data for the actual dwell
|
|
776
|
+
time at each scan point in SPEC (with some scan types, this value
|
|
777
|
+
can vary slightly point-to-point from the dwell time specified in
|
|
778
|
+
the command).
|
|
779
|
+
|
|
780
|
+
:ivar label: Must be `'dwell_time_actual'`.
|
|
781
|
+
:type label: Literal['dwell_time_actual']
|
|
782
|
+
:ivar units: Must be `'s'`.
|
|
783
|
+
:type units: Literal['s']
|
|
784
|
+
"""
|
|
785
|
+
label: Literal['dwell_time_actual'] = 'dwell_time_actual'
|
|
786
|
+
units: Literal['s'] = 's'
|
|
787
|
+
|
|
788
|
+
|
|
789
|
+
class SpecConfig(CHAPBaseModel):
|
|
790
|
+
"""Class representing the raw data for one or more SPEC scans.
|
|
791
|
+
|
|
792
|
+
:ivar station: The name of the station at which the data was
|
|
793
|
+
collected.
|
|
794
|
+
:type station: Literal['id1a3', 'id3a', 'id3b', 'id4b']
|
|
795
|
+
:ivar spec_scans: A list of the SPEC scans that compose the set.
|
|
796
|
+
:type spec_scans: list[SpecScans]
|
|
797
|
+
:ivar experiment_type: Experiment type.
|
|
798
|
+
:type experiment_type: Literal['EDD', 'GIWAXS', 'SAXSWAXS', 'TOMO',
|
|
799
|
+
'XRF', 'HDRM']
|
|
800
|
+
"""
|
|
801
|
+
station: Literal['id1a3', 'id3a', 'id3b', 'id4b']
|
|
802
|
+
experiment_type: Literal[
|
|
803
|
+
'EDD', 'GIWAXS', 'SAXSWAXS', 'TOMO', 'XRF', 'HDRM']
|
|
804
|
+
spec_scans: conlist(item_type=SpecScans, min_length=1)
|
|
805
|
+
|
|
806
|
+
@model_validator(mode='before')
|
|
807
|
+
@classmethod
|
|
808
|
+
def validate_specconfig_before(cls, data):
|
|
809
|
+
"""Ensure that a valid configuration was provided and finalize
|
|
810
|
+
spec_file filepaths.
|
|
811
|
+
|
|
812
|
+
:param data: Pydantic validator data object.
|
|
813
|
+
:type data: SpecConfig,
|
|
814
|
+
pydantic_core._pydantic_core.ValidationInfo
|
|
815
|
+
:return: The currently validated list of class properties.
|
|
816
|
+
:rtype: dict
|
|
817
|
+
"""
|
|
818
|
+
inputdir = data.get('inputdir')
|
|
819
|
+
if inputdir is not None:
|
|
820
|
+
spec_scans = data.get('spec_scans')
|
|
821
|
+
for i, scans in enumerate(deepcopy(spec_scans)):
|
|
822
|
+
if isinstance(scans, dict):
|
|
823
|
+
spec_file = scans['spec_file']
|
|
824
|
+
if not os.path.isabs(spec_file):
|
|
825
|
+
spec_scans[i]['spec_file'] = os.path.join(
|
|
826
|
+
inputdir, spec_file)
|
|
827
|
+
else:
|
|
828
|
+
spec_file = scans.spec_file
|
|
829
|
+
if not os.path.isabs(spec_file):
|
|
830
|
+
spec_scans[i].spec_file = os.path.join(
|
|
831
|
+
inputdir, spec_file)
|
|
832
|
+
data['spec_scans'] = spec_scans
|
|
833
|
+
return data
|
|
834
|
+
|
|
835
|
+
@field_validator('experiment_type')
|
|
836
|
+
@classmethod
|
|
837
|
+
def validate_experiment_type(cls, experiment_type, info):
|
|
838
|
+
"""Ensure values for the station and experiment_type fields are
|
|
839
|
+
compatible.
|
|
840
|
+
|
|
841
|
+
:param experiment_type: The value of `experiment_type` to
|
|
842
|
+
validate.
|
|
843
|
+
:type experiment_type: str
|
|
844
|
+
:param info: Pydantic validator info object.
|
|
845
|
+
:type info: pydantic_core._pydantic_core.ValidationInfo
|
|
846
|
+
:raises ValueError: Invalid experiment type.
|
|
847
|
+
:return: The validated field for `experiment_type`.
|
|
848
|
+
:rtype: str
|
|
849
|
+
"""
|
|
850
|
+
station = info.data.get('station')
|
|
851
|
+
if station == 'id1a3':
|
|
852
|
+
allowed_experiment_types = ['EDD', 'SAXSWAXS', 'TOMO']
|
|
853
|
+
elif station == 'id3a':
|
|
854
|
+
allowed_experiment_types = ['EDD', 'TOMO']
|
|
855
|
+
elif station == 'id3b':
|
|
856
|
+
allowed_experiment_types = ['GIWAXS', 'SAXSWAXS', 'TOMO', 'XRF']
|
|
857
|
+
elif station == 'id4b':
|
|
858
|
+
allowed_experiment_types = ['HDRM']
|
|
859
|
+
else:
|
|
860
|
+
allowed_experiment_types = []
|
|
861
|
+
if experiment_type not in allowed_experiment_types:
|
|
862
|
+
raise ValueError(
|
|
863
|
+
f'For station {station}, allowed experiment types are '
|
|
864
|
+
f'{", ".join(allowed_experiment_types)}. '
|
|
865
|
+
f'Supplied experiment type {experiment_type} is not allowed.')
|
|
866
|
+
import_scanparser(station, experiment_type)
|
|
867
|
+
return experiment_type
|
|
868
|
+
|
|
869
|
+
|
|
870
|
+
class MapConfig(CHAPBaseModel):
|
|
871
|
+
"""Class representing an experiment consisting of one or more SPEC
|
|
872
|
+
scans.
|
|
873
|
+
|
|
874
|
+
:param: did: FOXDEN data identifier.
|
|
875
|
+
:type did: str, optional
|
|
876
|
+
:ivar title: The title for the map configuration.
|
|
877
|
+
:type title: str
|
|
878
|
+
:ivar station: The name of the station at which the map was
|
|
879
|
+
collected.
|
|
880
|
+
:type station: Literal['id1a3', 'id3a', 'id3b', id4b]
|
|
881
|
+
:ivar experiment_type: Experiment type.
|
|
882
|
+
:type experiment_type: Literal['EDD', 'GIWAXS', 'SAXSWAXS', 'TOMO',
|
|
883
|
+
'XRF', 'HDRM']
|
|
884
|
+
:ivar sample: The sample metadata configuration.
|
|
885
|
+
:type sample: CHAP.commom.models.map.Sample
|
|
886
|
+
:ivar spec_scans: A list of the SPEC scans that compose the map.
|
|
887
|
+
:type spec_scans: list[SpecScans]
|
|
888
|
+
:ivar scalar_data: A list of the sources of data representing
|
|
889
|
+
other scalar raw data values collected at each point on the
|
|
890
|
+
map. In the NeXus file representation of the map, datasets for
|
|
891
|
+
these values will be included, defaults to `[]`.
|
|
892
|
+
:type scalar_data: list[PointByPointScanData], optional
|
|
893
|
+
:ivar independent_dimensions: A list of the sources of data
|
|
894
|
+
representing the raw values of each independent dimension of
|
|
895
|
+
the map.
|
|
896
|
+
:type independent_dimensions: list[PointByPointScanData]
|
|
897
|
+
:ivar presample_intensity: A source of point-by-point presample
|
|
898
|
+
beam intensity data. Required when applying a CorrectionConfig
|
|
899
|
+
tool.
|
|
900
|
+
:type presample_intensity: PresampleIntensity, optional
|
|
901
|
+
:ivar dwell_time_actual: A source of point-by-point actual dwell
|
|
902
|
+
times for SPEC scans. Required when applying a
|
|
903
|
+
CorrectionConfig tool.
|
|
904
|
+
:type dwell_time_actual: DwellTimeActual, optional
|
|
905
|
+
:ivar postsample_intensity: A source of point-by-point postsample
|
|
906
|
+
beam intensity data. Required when applying a CorrectionConfig
|
|
907
|
+
tool with `correction_type='flux_absorption'` or
|
|
908
|
+
`correction_type='flux_absorption_background'`.
|
|
909
|
+
:type postsample_intensity: PresampleIntensity, optional
|
|
910
|
+
:ivar attrs: Additional Map configuration attributes.
|
|
911
|
+
:type attrs: dict, optional
|
|
912
|
+
"""
|
|
913
|
+
did: Optional[constr(strip_whitespace=True)] = None
|
|
914
|
+
title: constr(strip_whitespace=True, min_length=1)
|
|
915
|
+
station: Literal['id1a3', 'id3a', 'id3b', 'id4b']
|
|
916
|
+
experiment_type: Literal[
|
|
917
|
+
'EDD', 'GIWAXS', 'SAXSWAXS', 'TOMO', 'XRF', 'HDRM']
|
|
918
|
+
sample: Sample
|
|
919
|
+
spec_scans: conlist(item_type=SpecScans, min_length=1)
|
|
920
|
+
scalar_data: Optional[conlist(item_type=PointByPointScanData)] = []
|
|
921
|
+
independent_dimensions: conlist(
|
|
922
|
+
item_type=IndependentDimension, min_length=1)
|
|
923
|
+
presample_intensity: Optional[PresampleIntensity] = None
|
|
924
|
+
dwell_time_actual: Optional[DwellTimeActual] = None
|
|
925
|
+
postsample_intensity: Optional[PostsampleIntensity] = None
|
|
926
|
+
attrs: Optional[Annotated[dict, Field(validate_default=True)]] = {}
|
|
927
|
+
# _coords: dict = PrivateAttr()
|
|
928
|
+
_dims: tuple = PrivateAttr()
|
|
929
|
+
# _scan_step_indices: list = PrivateAttr()
|
|
930
|
+
# _shape: tuple = PrivateAttr()
|
|
931
|
+
|
|
932
|
+
_validate_independent_dimensions = field_validator(
|
|
933
|
+
'independent_dimensions')(validate_data_source_for_map_config)
|
|
934
|
+
_validate_presample_intensity = field_validator(
|
|
935
|
+
'presample_intensity')(validate_data_source_for_map_config)
|
|
936
|
+
_validate_dwell_time_actual = field_validator(
|
|
937
|
+
'dwell_time_actual')(validate_data_source_for_map_config)
|
|
938
|
+
_validate_postsample_intensity = field_validator(
|
|
939
|
+
'postsample_intensity')(validate_data_source_for_map_config)
|
|
940
|
+
_validate_scalar_data = field_validator(
|
|
941
|
+
'scalar_data')(validate_data_source_for_map_config)
|
|
942
|
+
|
|
943
|
+
@model_validator(mode='before')
|
|
944
|
+
@classmethod
|
|
945
|
+
def validate_mapconfig_before(cls, data, info):
|
|
946
|
+
"""Ensure that a valid configuration was provided and finalize
|
|
947
|
+
spec_file filepaths.
|
|
948
|
+
|
|
949
|
+
:param data: Pydantic validator data object.
|
|
950
|
+
:type data:
|
|
951
|
+
MapConfig, pydantic_core._pydantic_core.ValidationInfo
|
|
952
|
+
:return: The currently validated list of class properties.
|
|
953
|
+
:rtype: dict
|
|
954
|
+
"""
|
|
955
|
+
if 'spec_file' in data and 'scan_numbers' in data:
|
|
956
|
+
spec_file = data.pop('spec_file')
|
|
957
|
+
scan_numbers = data.pop('scan_numbers')
|
|
958
|
+
if 'par_file' in data:
|
|
959
|
+
par_file = data.pop('par_file')
|
|
960
|
+
else:
|
|
961
|
+
par_file = None
|
|
962
|
+
if 'spec_scans' in data:
|
|
963
|
+
raise ValueError(
|
|
964
|
+
f'Ambiguous SPEC scan information: spec_file={spec_file},'
|
|
965
|
+
f' scan_numbers={scan_numbers}, and '
|
|
966
|
+
f'spec_scans={data["spec_scans"]}')
|
|
967
|
+
if par_file is None:
|
|
968
|
+
data['spec_scans'] = [
|
|
969
|
+
{'spec_file': spec_file, 'scan_numbers': scan_numbers}]
|
|
970
|
+
else:
|
|
971
|
+
data['spec_scans'] = [
|
|
972
|
+
{'spec_file': spec_file, 'scan_numbers': scan_numbers,
|
|
973
|
+
'par_file': par_file}]
|
|
974
|
+
else:
|
|
975
|
+
spec_scans = data.get('spec_scans')
|
|
976
|
+
if 'spec_scans' in data:
|
|
977
|
+
inputdir = data.get('inputdir')
|
|
978
|
+
if inputdir is None and info.data is not None:
|
|
979
|
+
inputdir = info.data.get('inputdir')
|
|
980
|
+
for i, scans in enumerate(deepcopy(spec_scans)):
|
|
981
|
+
if isinstance(scans, SpecScans):
|
|
982
|
+
scans = scans.model_dump()
|
|
983
|
+
spec_file = scans['spec_file']
|
|
984
|
+
if inputdir is not None and not os.path.isabs(spec_file):
|
|
985
|
+
scans['spec_file'] = os.path.join(inputdir, spec_file)
|
|
986
|
+
spec_scans[i] = SpecScans(**scans, **data)
|
|
987
|
+
data['spec_scans'] = spec_scans
|
|
988
|
+
return data
|
|
989
|
+
|
|
990
|
+
@field_validator('experiment_type')
|
|
991
|
+
@classmethod
|
|
992
|
+
def validate_experiment_type(cls, experiment_type, info):
|
|
993
|
+
"""Ensure values for the station and experiment_type fields are
|
|
994
|
+
compatible.
|
|
995
|
+
|
|
996
|
+
:param experiment_type: The value of `experiment_type` to
|
|
997
|
+
validate.
|
|
998
|
+
:type experiment_type: dict
|
|
999
|
+
:param info: Pydantic validator info object.
|
|
1000
|
+
:type info: pydantic_core._pydantic_core.ValidationInfo
|
|
1001
|
+
:raises ValueError: Invalid experiment type.
|
|
1002
|
+
:return: The validated field for `experiment_type`.
|
|
1003
|
+
:rtype: str
|
|
1004
|
+
"""
|
|
1005
|
+
station = info.data['station']
|
|
1006
|
+
if station == 'id1a3':
|
|
1007
|
+
allowed_experiment_types = ['EDD', 'SAXSWAXS', 'TOMO']
|
|
1008
|
+
elif station == 'id3a':
|
|
1009
|
+
allowed_experiment_types = ['EDD', 'TOMO']
|
|
1010
|
+
elif station == 'id3b':
|
|
1011
|
+
allowed_experiment_types = ['GIWAXS', 'SAXSWAXS', 'TOMO', 'XRF']
|
|
1012
|
+
elif station == 'id4b':
|
|
1013
|
+
allowed_experiment_types = ['HDRM']
|
|
1014
|
+
else:
|
|
1015
|
+
allowed_experiment_types = []
|
|
1016
|
+
if experiment_type not in allowed_experiment_types:
|
|
1017
|
+
raise ValueError(
|
|
1018
|
+
f'For station {station}, allowed experiment types are '
|
|
1019
|
+
f'{", ".join(allowed_experiment_types)}. '
|
|
1020
|
+
f'Supplied experiment type {experiment_type} is not allowed.')
|
|
1021
|
+
return experiment_type
|
|
1022
|
+
|
|
1023
|
+
#RV maybe better to use model_validator, see v2 docs?
|
|
1024
|
+
@field_validator('attrs')
|
|
1025
|
+
@classmethod
|
|
1026
|
+
def validate_attrs(cls, attrs, info):
|
|
1027
|
+
"""Validate any additional attributes depending on the values
|
|
1028
|
+
for the station and experiment_type fields.
|
|
1029
|
+
|
|
1030
|
+
:param attrs: Any additional attributes to the MapConfig class.
|
|
1031
|
+
:type attrs: dict
|
|
1032
|
+
:param info: Pydantic validator info object.
|
|
1033
|
+
:type info: pydantic_core._pydantic_core.ValidationInfo
|
|
1034
|
+
:raises ValueError: Invalid attribute.
|
|
1035
|
+
:return: The validated field for `attrs`.
|
|
1036
|
+
:rtype: dict
|
|
1037
|
+
"""
|
|
1038
|
+
# Get the map's scan_type for EDD experiments
|
|
1039
|
+
values = info.data
|
|
1040
|
+
station = values['station']
|
|
1041
|
+
experiment_type = values['experiment_type']
|
|
1042
|
+
if station in ['id1a3', 'id3a'] and experiment_type == 'EDD':
|
|
1043
|
+
scan_type = cls.get_smb_par_attr(values, 'scan_type')
|
|
1044
|
+
if scan_type is not None:
|
|
1045
|
+
attrs['scan_type'] = scan_type
|
|
1046
|
+
attrs['config_id'] = cls.get_smb_par_attr(values, 'config_id')
|
|
1047
|
+
dataset_id = cls.get_smb_par_attr(values, 'dataset_id')
|
|
1048
|
+
if dataset_id is not None:
|
|
1049
|
+
attrs['dataset_id'] = dataset_id
|
|
1050
|
+
if attrs.get('scan_type') is None:
|
|
1051
|
+
return attrs
|
|
1052
|
+
axes_labels = {1: 'fly_labx', 2: 'fly_laby', 3: 'fly_labz',
|
|
1053
|
+
4: 'fly_ometotal'}
|
|
1054
|
+
if attrs['scan_type'] != 0:
|
|
1055
|
+
attrs['fly_axis_labels'] = [
|
|
1056
|
+
axes_labels[cls.get_smb_par_attr(values, 'fly_axis0')]]
|
|
1057
|
+
if attrs['scan_type'] in (2, 3, 5):
|
|
1058
|
+
attrs['fly_axis_labels'].append(
|
|
1059
|
+
axes_labels[cls.get_smb_par_attr(values, 'fly_axis1')])
|
|
1060
|
+
return attrs
|
|
1061
|
+
|
|
1062
|
+
@staticmethod
|
|
1063
|
+
def get_smb_par_attr(class_fields, label, units='-', name=None):
|
|
1064
|
+
"""Read an SMB par file attribute.
|
|
1065
|
+
|
|
1066
|
+
:param class_fields: The Map configuration class fields.
|
|
1067
|
+
:type class_fields: Any
|
|
1068
|
+
:param label: An attrs field key, the user-defined label for
|
|
1069
|
+
referring to this data in the NeXus file and in other
|
|
1070
|
+
tools.
|
|
1071
|
+
:type label: str
|
|
1072
|
+
:param units: The attrs' field unit, defaults to `'-'`.
|
|
1073
|
+
:type units: str
|
|
1074
|
+
:param name: The attrs' field name, the name with which these
|
|
1075
|
+
raw data were recorded at time of data collection,
|
|
1076
|
+
defaults to `label`.
|
|
1077
|
+
:type name: str, optional.
|
|
1078
|
+
"""
|
|
1079
|
+
if name is None:
|
|
1080
|
+
name = label
|
|
1081
|
+
PointByPointScanData(
|
|
1082
|
+
label=label, data_type='smb_par', units=units, name=name)
|
|
1083
|
+
values = []
|
|
1084
|
+
for scans in class_fields.get('spec_scans'):
|
|
1085
|
+
for scan_number in scans.scan_numbers:
|
|
1086
|
+
scanparser = scans.get_scanparser(scan_number)
|
|
1087
|
+
try:
|
|
1088
|
+
values.append(scanparser.pars[name])
|
|
1089
|
+
except Exception:
|
|
1090
|
+
# print(
|
|
1091
|
+
# f'Warning: No value found for .par file value "{name}"'
|
|
1092
|
+
# f' on scan {scan_number} in spec file '
|
|
1093
|
+
# f'{scans.spec_file}.')
|
|
1094
|
+
values.append(None)
|
|
1095
|
+
values = list(set(values))
|
|
1096
|
+
if len(values) != 1:
|
|
1097
|
+
raise ValueError(f'More than one {name} in map not allowed '
|
|
1098
|
+
f'({values})')
|
|
1099
|
+
return values[0]
|
|
1100
|
+
|
|
1101
|
+
@property
|
|
1102
|
+
def all_scalar_data(self):
|
|
1103
|
+
"""Return a list of all instances of `PointByPointScanData`
|
|
1104
|
+
for which this map configuration will collect dataset-like
|
|
1105
|
+
data (as opposed to axes-like data).
|
|
1106
|
+
|
|
1107
|
+
This will be any and all of the items in the
|
|
1108
|
+
corrections-data-related fields, as well as any additional
|
|
1109
|
+
items in the optional `scalar_data` field.
|
|
1110
|
+
"""
|
|
1111
|
+
return [getattr(self, label, None)
|
|
1112
|
+
for label in CorrectionsData.reserved_labels()
|
|
1113
|
+
if getattr(self, label, None) is not None] + self.scalar_data
|
|
1114
|
+
|
|
1115
|
+
@property
|
|
1116
|
+
def coords(self):
|
|
1117
|
+
"""Return a dictionary of the values of each independent
|
|
1118
|
+
dimension across the map.
|
|
1119
|
+
"""
|
|
1120
|
+
raise RuntimeError('property coords not implemented')
|
|
1121
|
+
if not hasattr(self, '_coords'):
|
|
1122
|
+
fly_axis_labels = self.attrs.get('fly_axis_labels', [])
|
|
1123
|
+
coords = {}
|
|
1124
|
+
for dim in self.independent_dimensions:
|
|
1125
|
+
if dim.label in fly_axis_labels:
|
|
1126
|
+
relative = True
|
|
1127
|
+
ndigits = 3
|
|
1128
|
+
else:
|
|
1129
|
+
relative = False
|
|
1130
|
+
ndigits = None
|
|
1131
|
+
coords[dim.label] = []
|
|
1132
|
+
for scans in self.spec_scans:
|
|
1133
|
+
for scan_number in scans.scan_numbers:
|
|
1134
|
+
scanparser = scans.get_scanparser(scan_number)
|
|
1135
|
+
for scan_step_index in range(
|
|
1136
|
+
scanparser.spec_scan_npts):
|
|
1137
|
+
coords[dim.label].append(dim.get_value(
|
|
1138
|
+
scans, scan_number, scan_step_index,
|
|
1139
|
+
self.scalar_data, relative, ndigits))
|
|
1140
|
+
if self.map_type == 'structured':
|
|
1141
|
+
coords[dim.label] = np.unique(coords[dim.label])
|
|
1142
|
+
self._coords = coords
|
|
1143
|
+
return self._coords
|
|
1144
|
+
|
|
1145
|
+
@property
|
|
1146
|
+
def dims(self):
|
|
1147
|
+
"""Return a tuple of the independent dimension labels for the
|
|
1148
|
+
map.
|
|
1149
|
+
"""
|
|
1150
|
+
if not hasattr(self, '_dims'):
|
|
1151
|
+
self._dims = [dim.label for dim in self.independent_dimensions]
|
|
1152
|
+
return self._dims
|
|
1153
|
+
|
|
1154
|
+
@property
|
|
1155
|
+
def scan_step_indices(self):
|
|
1156
|
+
"""Return an ordered list in which we can look up the SpecScans
|
|
1157
|
+
object, the scan number, and scan step index for every point
|
|
1158
|
+
on the map.
|
|
1159
|
+
"""
|
|
1160
|
+
raise RuntimeError('property scan_step_indices not implemented')
|
|
1161
|
+
if not hasattr(self, '_scan_step_indices'):
|
|
1162
|
+
scan_step_indices = []
|
|
1163
|
+
for scans in self.spec_scans:
|
|
1164
|
+
for scan_number in scans.scan_numbers:
|
|
1165
|
+
scanparser = scans.get_scanparser(scan_number)
|
|
1166
|
+
for scan_step_index in range(scanparser.spec_scan_npts):
|
|
1167
|
+
scan_step_indices.append(
|
|
1168
|
+
(scans, scan_number, scan_step_index))
|
|
1169
|
+
self._scan_step_indices = scan_step_indices
|
|
1170
|
+
return self._scan_step_indices
|
|
1171
|
+
|
|
1172
|
+
@property
|
|
1173
|
+
def shape(self):
|
|
1174
|
+
"""Return the shape of the map -- a tuple representing the
|
|
1175
|
+
number of unique values of each dimension across the map.
|
|
1176
|
+
"""
|
|
1177
|
+
raise RuntimeError('property shape not implemented')
|
|
1178
|
+
if not hasattr(self, '_shape'):
|
|
1179
|
+
if self.map_type == 'structured':
|
|
1180
|
+
self._shape = tuple([len(v) for k, v in self.coords.items()])
|
|
1181
|
+
else:
|
|
1182
|
+
self._shape = (len(self.scan_step_indices),)
|
|
1183
|
+
return self._shape
|
|
1184
|
+
|
|
1185
|
+
def get_coords(self, map_index):
|
|
1186
|
+
"""Return a dictionary of the coordinate names and values of
|
|
1187
|
+
each independent dimension for a given point on the map.
|
|
1188
|
+
|
|
1189
|
+
:param map_index: The map index to return coordinates for.
|
|
1190
|
+
:type map_index: tuple
|
|
1191
|
+
:return: A list of coordinate values.
|
|
1192
|
+
:rtype: dict
|
|
1193
|
+
"""
|
|
1194
|
+
raise RuntimeError('get_coords not implemented')
|
|
1195
|
+
if self.map_type == 'structured':
|
|
1196
|
+
scan_type = self.attrs.get('scan_type', -1)
|
|
1197
|
+
fly_axis_labels = self.attrs.get('fly_axis_labels', [])
|
|
1198
|
+
if (scan_type in (3, 5)
|
|
1199
|
+
and len(self.dims) ==
|
|
1200
|
+
len(map_index) + len(fly_axis_labels)):
|
|
1201
|
+
dims = [dim for dim in self.dims if dim not in fly_axis_labels]
|
|
1202
|
+
return {dim:self.coords[dim][i]
|
|
1203
|
+
for dim, i in zip(dims, map_index)}
|
|
1204
|
+
return {dim:self.coords[dim][i]
|
|
1205
|
+
for dim, i in zip(self.dims, map_index)}
|
|
1206
|
+
return {dim:self.coords[dim][map_index[0]] for dim in self.dims}
|
|
1207
|
+
|
|
1208
|
+
def get_detector_data(self, detector_name, map_index):
|
|
1209
|
+
"""Return detector data collected by this map for a given
|
|
1210
|
+
point on the map.
|
|
1211
|
+
|
|
1212
|
+
:param detector_name: Name of the detector for which to return
|
|
1213
|
+
data. Usually the value of the detector's EPICS
|
|
1214
|
+
areaDetector prefix macro, $P.
|
|
1215
|
+
:type detector_name: str
|
|
1216
|
+
:param map_index: The map index to return detector data for.
|
|
1217
|
+
:type map_index: tuple
|
|
1218
|
+
:return: One frame of raw detector data.
|
|
1219
|
+
:rtype: np.ndarray
|
|
1220
|
+
"""
|
|
1221
|
+
raise RuntimeError('get_detector_data not implemented')
|
|
1222
|
+
scans, scan_number, scan_step_index = \
|
|
1223
|
+
self.get_scan_step_index(map_index)
|
|
1224
|
+
scanparser = scans.get_scanparser(scan_number)
|
|
1225
|
+
return scanparser.get_detector_data(detector_name, scan_step_index)
|
|
1226
|
+
|
|
1227
|
+
def get_scan_step_index(self, map_index):
|
|
1228
|
+
"""Return parameters to identify a single SPEC scan step that
|
|
1229
|
+
corresponds to the map point at the index provided.
|
|
1230
|
+
|
|
1231
|
+
:param map_index: The index of a map point to identify as a
|
|
1232
|
+
specific SPEC scan step index.
|
|
1233
|
+
:type map_index: tuple
|
|
1234
|
+
:return: A `SpecScans` configuration, scan number, and scan
|
|
1235
|
+
step index.
|
|
1236
|
+
:rtype: tuple[SpecScans, int, int]
|
|
1237
|
+
"""
|
|
1238
|
+
raise RuntimeError('get_scan_step_index not implemented')
|
|
1239
|
+
fly_axis_labels = self.attrs.get('fly_axis_labels', [])
|
|
1240
|
+
if self.map_type == 'structured':
|
|
1241
|
+
map_coords = self.get_coords(map_index)
|
|
1242
|
+
for scans, scan_number, scan_step_index in self.scan_step_indices:
|
|
1243
|
+
coords = {dim.label:(
|
|
1244
|
+
dim.get_value(
|
|
1245
|
+
scans, scan_number, scan_step_index,
|
|
1246
|
+
self.scalar_data, True, 3)
|
|
1247
|
+
if dim.label in fly_axis_labels
|
|
1248
|
+
else
|
|
1249
|
+
dim.get_value(
|
|
1250
|
+
scans, scan_number, scan_step_index,
|
|
1251
|
+
self.scalar_data))
|
|
1252
|
+
for dim in self.independent_dimensions}
|
|
1253
|
+
if coords == map_coords:
|
|
1254
|
+
return scans, scan_number, scan_step_index
|
|
1255
|
+
raise RuntimeError(f'Unable to match coordinates {coords}')
|
|
1256
|
+
return self.scan_step_indices[map_index[0]]
|
|
1257
|
+
|
|
1258
|
+
def get_value(self, data, map_index):
|
|
1259
|
+
"""Return the raw data collected by a single device at a
|
|
1260
|
+
single point in the map.
|
|
1261
|
+
|
|
1262
|
+
:param data: The device configuration to return a value of raw
|
|
1263
|
+
data for.
|
|
1264
|
+
:type data: PointByPointScanData
|
|
1265
|
+
:param map_index: The map index to return raw data for.
|
|
1266
|
+
:type map_index: tuple
|
|
1267
|
+
:return: Raw data value.
|
|
1268
|
+
"""
|
|
1269
|
+
raise RuntimeError('get_value not implemented')
|
|
1270
|
+
scans, scan_number, scan_step_index = \
|
|
1271
|
+
self.get_scan_step_index(map_index)
|
|
1272
|
+
return data.get_value(scans, scan_number, scan_step_index,
|
|
1273
|
+
self.scalar_data)
|
|
1274
|
+
|
|
1275
|
+
|
|
1276
|
+
def import_scanparser(station, experiment):
|
|
1277
|
+
"""Given the name of a CHESS station and experiment type, import
|
|
1278
|
+
the corresponding subclass of `ScanParser` as `ScanParser`.
|
|
1279
|
+
|
|
1280
|
+
:param station: The station name
|
|
1281
|
+
('IDxx', not the beamline acronym).
|
|
1282
|
+
:type station: str
|
|
1283
|
+
:param experiment: The experiment type.
|
|
1284
|
+
:type experiment: Literal[
|
|
1285
|
+
'EDD', 'GIWAXS', 'SAXSWAXS', 'TOMO', 'XRF', 'HDRM']
|
|
1286
|
+
"""
|
|
1287
|
+
# Third party modules
|
|
1288
|
+
# pylint: disable=import-error
|
|
1289
|
+
from chess_scanparsers import choose_scanparser
|
|
1290
|
+
|
|
1291
|
+
globals()['ScanParser'] = choose_scanparser(station, experiment)
|