From dfe9bb072f9712e353d502878d9299c4f8627fb7 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Markus=20K=C3=BChbach?= Date: Thu, 5 Sep 2024 22:52:26 +0200 Subject: [PATCH] Working EBSD ZIP parser for a special project (#66) * Working EBSD ZIP parser for a special project * Downgraded typing or notation to union for it to work for py3.8 and py3.9 * Reactivated parsers that were temporarily deactivated for testing purposes --------- Co-authored-by: mkuehbach --- .vscode/launch.json | 6 +- .../examples/diffraction_pattern_meta.yaml | 6666 +++++++++++++++++ .../examples/diffraction_pattern_set.py | 60 + src/pynxtools_em/parsers/hfive_apex.py | 4 + .../parsers/image_diffraction_pattern_set.py | 259 + src/pynxtools_em/reader.py | 9 +- 6 files changed, 7000 insertions(+), 4 deletions(-) create mode 100644 src/pynxtools_em/examples/diffraction_pattern_meta.yaml create mode 100644 src/pynxtools_em/examples/diffraction_pattern_set.py create mode 100644 src/pynxtools_em/parsers/image_diffraction_pattern_set.py diff --git a/.vscode/launch.json b/.vscode/launch.json index 597b8ea..28d0e77 100644 --- a/.vscode/launch.json +++ b/.vscode/launch.json @@ -42,7 +42,8 @@ //"tests/data/hfive_apex/InGaN_nanowires_map.edaxh5", //"tests/data/hfive_apex/InGaN_nanowires_linescan.edaxh5", //"tests/data/hfive_apex/InGaN_nanowires_spectra.edaxh5", - "tests/data/hfive_oxford/57764_CR_ZG_380.h5oina.h5", + //"tests/data/hfive_oxford/57764_CR_ZG_380.h5oina.h5", + "tests/data/ebsd_zip/13368338/original_data.zip", //"tests/data/hfive_oxford/173_0057.h5oina", "--reader", "em", @@ -66,7 +67,8 @@ //"--output=tests/data/hfive_apex/InGaN_nanowires_spectra.edaxh5.nxs"] //"--output=tests/data/hfive_apex/2023-08-16_Ni_NFDI.edaxh5.nxs"] //"--output=tests/data/hfive_oxford/173_0057.h5oina.nxs" - "--output=tests/data/hfive_oxford/57764_CR_ZG_380.h5oina.h5.nxs"] + //"--output=tests/data/hfive_oxford/57764_CR_ZG_380.h5oina.h5.nxs" + "--output=tests/data/ebsd_zip/ebsd.mp.zip.nxs"] } ] } \ No newline at end of file diff --git a/src/pynxtools_em/examples/diffraction_pattern_meta.yaml b/src/pynxtools_em/examples/diffraction_pattern_meta.yaml new file mode 100644 index 0000000..d8acdd8 --- /dev/null +++ b/src/pynxtools_em/examples/diffraction_pattern_meta.yaml @@ -0,0 +1,6666 @@ +221: + mp-1001844: + a_b_c: + - 2.98033 + - 2.98033 + - 2.98033 + angles: + - 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10.362229515190638 + - 10.362229515190638 + - 10.362229515190638 + angles: + - 109.47122063449069 + - 109.47122063449069 + - 109.47122063449069 + build_date: 2023-11-22 19:51:54.874000 + database_version: 2023.11.1 + emmet_version: 0.72.20 + identifier/identifier: mp-14132 + identifier/is_persistent: false + identifier/service: MaterialsProject + license: BY-C + phase_name: Lu3Al5O12 + pymatgen_version: 2023.11.12 + space_group: 230 + mp-14133: + a_b_c: + - 10.574875124886676 + - 10.574875124886676 + - 10.574875124886676 + angles: + - 109.47122063449069 + - 109.47122063449069 + - 109.47122063449069 + build_date: 2023-11-22 19:44:46.964000 + database_version: 2023.11.1 + emmet_version: 0.72.20 + identifier/identifier: mp-14133 + identifier/is_persistent: false + identifier/service: MaterialsProject + license: BY-C + phase_name: Gd3Al5O12 + pymatgen_version: 2023.11.12 + space_group: 230 + mp-16383: + a_b_c: + - 10.688241314343676 + - 10.688241314343676 + - 10.688241314343676 + angles: + - 109.47122063449069 + - 109.47122063449069 + - 109.47122063449069 + build_date: 2023-11-22 19:51:58.924000 + database_version: 2023.11.1 + emmet_version: 0.72.20 + identifier/identifier: mp-16383 + identifier/is_persistent: false + identifier/service: MaterialsProject + license: BY-C + phase_name: Na3Cr2(AsO4)3 + pymatgen_version: 2023.11.12 + space_group: 230 + mp-3050: + a_b_c: + - 10.395097684965531 + - 10.395099734560814 + - 10.39510341228039 + angles: + - 109.47127601153866 + - 109.47123427060106 + - 109.4712446439498 + build_date: 2023-11-22 19:44:47.246000 + database_version: 2023.11.1 + emmet_version: 0.72.20 + identifier/identifier: mp-3050 + identifier/is_persistent: false + identifier/service: MaterialsProject + license: BY-C + phase_name: Y3Al5O12 + pymatgen_version: 2023.11.12 + space_group: 230 + mp-5444: + a_b_c: + - 10.647987795396467 + - 10.647987795396467 + - 10.647987795396467 + angles: + - 109.47122063449069 + - 109.47122063449069 + - 109.47122063449069 + build_date: 2023-11-22 19:50:27.347000 + database_version: 2023.11.1 + emmet_version: 0.72.20 + identifier/identifier: mp-5444 + identifier/is_persistent: false + identifier/service: MaterialsProject + license: BY-C + phase_name: Y3Ga5O12 + pymatgen_version: 2023.11.12 + space_group: 230 + mp-555470: + a_b_c: + - 10.129086516048359 + - 10.129086516048359 + - 10.129086516048359 + angles: + - 109.47136614187589 + - 109.47136614187589 + - 109.47136614187589 + build_date: 2023-11-22 19:49:10.541000 + database_version: 2023.11.1 + emmet_version: 0.72.20 + identifier/identifier: mp-555470 + identifier/is_persistent: false + identifier/service: MaterialsProject + license: BY-C + phase_name: Mn2Fe3(SiO4)3 + pymatgen_version: 2023.11.12 + space_group: 230 + mp-558891: + a_b_c: + - 8.773574940166682 + - 8.773574345937554 + - 8.77357503 + angles: + - 109.47122221390778 + - 109.4712208419049 + - 109.47121856648454 + build_date: 2023-11-22 19:47:02.561000 + database_version: 2023.11.1 + emmet_version: 0.72.20 + identifier/identifier: mp-558891 + identifier/is_persistent: false + identifier/service: MaterialsProject + license: BY-C + phase_name: SiO2 + pymatgen_version: 2023.11.12 + space_group: 230 + mp-5800: + a_b_c: + - 10.77696189306365 + - 10.77696207204217 + - 10.776962470413567 + angles: + - 109.47113993687053 + - 109.47113841755295 + - 109.47113405494046 + build_date: 2023-11-22 19:45:28.307000 + database_version: 2023.11.1 + emmet_version: 0.72.20 + identifier/identifier: mp-5800 + identifier/is_persistent: false + identifier/service: MaterialsProject + license: BY-C + phase_name: Sm3Ga5O12 + pymatgen_version: 2023.11.12 + space_group: 230 + mp-5802: + a_b_c: + - 10.383227167130796 + - 10.383227167130796 + - 10.383227167130796 + angles: + - 109.47122063449069 + - 109.47122063449069 + - 109.47122063449069 + build_date: 2023-11-22 19:46:29.967000 + database_version: 2023.11.1 + emmet_version: 0.72.20 + identifier/identifier: mp-5802 + identifier/is_persistent: false + identifier/service: MaterialsProject + license: BY-C + phase_name: Mn5(SiO4)3 + pymatgen_version: 2023.11.12 + space_group: 230 + mp-5965: + a_b_c: + - 10.668048736939383 + - 10.668048736939383 + - 10.668048736939383 + angles: + - 109.47122063449069 + - 109.47122063449069 + - 109.47122063449069 + build_date: 2023-11-22 19:38:48.004000 + database_version: 2023.11.1 + emmet_version: 0.72.20 + identifier/identifier: mp-5965 + identifier/is_persistent: false + identifier/service: MaterialsProject + license: BY-C + phase_name: Tb3Ga5O12 + pymatgen_version: 2023.11.12 + space_group: 230 + mp-6008: + a_b_c: + - 10.365449397641909 + - 10.365449397641909 + - 10.365449397641909 + angles: + - 109.47122063449069 + - 109.47122063449069 + - 109.47122063449069 + build_date: 2023-11-22 19:46:58.886000 + database_version: 2023.11.1 + emmet_version: 0.72.20 + identifier/identifier: mp-6008 + identifier/is_persistent: false + identifier/service: MaterialsProject + license: BY-C + phase_name: Ca3Al2(SiO4)3 + pymatgen_version: 2023.11.12 + space_group: 230 + mp-6073: + a_b_c: + - 10.02097913303261 + - 10.02097913303261 + - 10.02097913303261 + angles: + - 109.47122063449069 + - 109.47122063449069 + - 109.47122063449069 + build_date: 2023-11-22 19:45:19.588000 + database_version: 2023.11.1 + emmet_version: 0.72.20 + identifier/identifier: mp-6073 + identifier/is_persistent: false + identifier/service: MaterialsProject + license: BY-C + phase_name: Mg3Al2(SiO4)3 + pymatgen_version: 2023.11.12 + space_group: 230 + mp-6255: + a_b_c: + - 10.710421956985403 + - 10.710421956985403 + - 10.710421956985403 + angles: + - 109.47122063449069 + - 109.47122063449069 + - 109.47122063449069 + build_date: 2023-11-22 19:44:30.908000 + database_version: 2023.11.1 + emmet_version: 0.72.20 + identifier/identifier: mp-6255 + identifier/is_persistent: false + identifier/service: MaterialsProject + license: BY-C + phase_name: Ca3Sc2(SiO4)3 + pymatgen_version: 2023.11.12 + space_group: 230 + mp-6480: + a_b_c: + - 10.169779617910853 + - 10.169779617910853 + - 10.169779617910853 + angles: + - 109.47122063449069 + - 109.47122063449069 + - 109.47122063449069 + build_date: 2023-11-22 19:48:01.088000 + database_version: 2023.11.1 + emmet_version: 0.72.20 + identifier/identifier: mp-6480 + identifier/is_persistent: false + identifier/service: MaterialsProject + license: BY-C + phase_name: Mn3Al2(SiO4)3 + pymatgen_version: 2023.11.12 + space_group: 230 + mp-6551: + a_b_c: + - 10.210934877149496 + - 10.210934877149496 + - 10.210934877149496 + angles: + - 109.47122063449069 + - 109.47122063449069 + - 109.47122063449069 + build_date: 2023-11-22 19:45:08.216000 + database_version: 2023.11.1 + emmet_version: 0.72.20 + identifier/identifier: mp-6551 + identifier/is_persistent: false + identifier/service: MaterialsProject + license: BY-C + phase_name: Mg3Fe2(SiO4)3 + pymatgen_version: 2023.11.12 + space_group: 230 + mp-6670: + a_b_c: + - 10.259383802338812 + - 10.259383802338812 + - 10.259383802338812 + angles: + - 109.47122063449069 + - 109.47122063449069 + - 109.47122063449069 + build_date: 2023-11-22 19:46:31.004000 + database_version: 2023.11.1 + emmet_version: 0.72.20 + identifier/identifier: mp-6670 + identifier/is_persistent: false + identifier/service: MaterialsProject + license: BY-C + phase_name: Cr2Fe3(SiO4)3 + pymatgen_version: 2023.11.12 + space_group: 230 + mp-6711: + a_b_c: + - 10.381289036918142 + - 10.381289036918142 + - 10.381289036918142 + angles: + - 109.47122063449069 + - 109.47122063449069 + - 109.47122063449069 + build_date: 2023-11-22 19:46:43.650000 + database_version: 2023.11.1 + emmet_version: 0.72.20 + identifier/identifier: mp-6711 + identifier/is_persistent: false + identifier/service: MaterialsProject + license: BY-C + phase_name: Na3Li3Al2F12 + pymatgen_version: 2023.11.12 + space_group: 230 + mp-757914: + a_b_c: + - 10.325399186818492 + - 10.325399186818492 + - 10.325399186818492 + angles: + - 109.47122063449069 + - 109.47122063449069 + - 109.47122063449069 + build_date: 2023-11-22 19:47:33.693000 + database_version: 2023.11.1 + emmet_version: 0.72.20 + identifier/identifier: mp-757914 + identifier/is_persistent: false + identifier/service: MaterialsProject + license: BY-C + phase_name: Li3Ti2(PO4)3 + pymatgen_version: 2023.11.12 + space_group: 230 + mp-772195: + a_b_c: + - 10.385174217405108 + - 10.385174217405108 + - 10.385174217405108 + angles: + - 109.47122063449069 + - 109.47122063449069 + - 109.47122063449069 + build_date: 2023-11-22 19:44:44.243000 + database_version: 2023.11.1 + emmet_version: 0.72.20 + identifier/identifier: mp-772195 + identifier/is_persistent: false + identifier/service: MaterialsProject + license: BY-C + phase_name: Dy3Al5O12 + pymatgen_version: 2023.11.12 + space_group: 230 diff --git a/src/pynxtools_em/examples/diffraction_pattern_set.py b/src/pynxtools_em/examples/diffraction_pattern_set.py new file mode 100644 index 0000000..80158d3 --- /dev/null +++ b/src/pynxtools_em/examples/diffraction_pattern_set.py @@ -0,0 +1,60 @@ +# +# Copyright The NOMAD Authors. +# +# This file is part of NOMAD. See https://nomad-lab.eu for further info. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. +# +"""Pieces of information relevant for the MaterialsProject EBSD Kikuchi pattern example.""" + +from typing import Tuple, Union +import re +import numpy as np +import os + +THIS_MODULE_PATH = os.path.abspath(__file__).replace("/diffraction_pattern_set.py", "") +EXAMPLE_FILE_PREFIX = "original_data/original_data_0/train/" +MATERIALS_PROJECT_METADATA = f"{THIS_MODULE_PATH}/diffraction_pattern_meta.yaml" +SUPPORTED_FORMATS = ["bmp", "gif", "jpg", "png", "tif", "tiff"] +SUPPORTED_MODES = ["L", "I"] + + +def get_materialsproject_id_and_spacegroup( + fpath: str, verbose: bool = False +) -> Union[Tuple[str, int], Tuple[None, None]]: + if 1 <= int(fpath[fpath.rfind("/") - 3 : fpath.rfind("/")]) <= 230: + fname = fpath[fpath.rfind("/") + 1 :] + materialsproject_id = re.compile(r"^mp-(?:\d+)_").search(fname) + mp = materialsproject_id.group()[0:-1] + spacegroup_id = re.compile(r"^(?:\d{1}|\d{2}|\d{3})_").search( + fname.replace(materialsproject_id.group(), "") + ) + spc = spacegroup_id.group()[0:-1] + tail = fname.replace( + f"{materialsproject_id.group()}{spacegroup_id.group()}", "" + ) + if verbose: + print(fpath) + print(fname) + print(f"{mp}____{type(mp)}") + print(f"{spc}____{type(spc)}") + print(f"{tail}____{type(tail)}") + return mp, int(spc) + return None, None + + +# https://pillow.readthedocs.io/en/stable/handbook/concepts.html#concept-modes +PIL_DTYPE_TO_NPY_DTYPE = { + "L": np.uint8, + "I": np.int32, +} diff --git a/src/pynxtools_em/parsers/hfive_apex.py b/src/pynxtools_em/parsers/hfive_apex.py index 8591ba8..3469fc2 100644 --- a/src/pynxtools_em/parsers/hfive_apex.py +++ b/src/pynxtools_em/parsers/hfive_apex.py @@ -28,6 +28,7 @@ EbsdPointCloud, ebsd_roi_overview, ebsd_roi_phase_ipf, + has_hfive_magic_header, ) from pynxtools_em.parsers.hfive_base import HdfFiveBaseParser from pynxtools_em.utils.get_xrayline_iupac_names import get_xrayline_candidates @@ -77,6 +78,9 @@ def __init__(self, file_path: str = "", entry_id: int = 1, verbose: bool = False def check_if_supported(self): """Check if instance matches all constraints to qualify as supported H5OINA""" self.supported = False + if not has_hfive_magic_header(self.file_path): + return + with h5py.File(self.file_path, "r") as h5r: # parse Company and PRODUCT_VERSION attribute values from the first group below # but these are not scalar but single value lists diff --git a/src/pynxtools_em/parsers/image_diffraction_pattern_set.py b/src/pynxtools_em/parsers/image_diffraction_pattern_set.py new file mode 100644 index 0000000..6d6f2cb --- /dev/null +++ b/src/pynxtools_em/parsers/image_diffraction_pattern_set.py @@ -0,0 +1,259 @@ +# +# Copyright The NOMAD Authors. +# +# This file is part of NOMAD. See https://nomad-lab.eu for further info. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. +# +"""Parser for exemplar reading of ZIP-compressed collections of diffraction pattern.""" + +# this parser exemplifies how NXem can be used to report annotated collections of +# diffraction pattern that potentially are forming different sets of analyses +# the example is intentionally implement for a specific use case mainly to show first +# that there is value in organizing collections of pattern more condensed and with +# richer contextualization +# unstructure ad hoc collections of diffraction pattern are generated frequently in +# exploratory use cases where e.g. improved pattern indexing or analysis workflows are +# investigated, given their ad hoc nature different formats are in use such as tif, bmp, +# jpg, or png, including metadata or not, often with metadata encoded in the filename +# the here chosen example parser implements a solution for an exemplar collection +# of 360 sets of 100 Kikuchi diffraction pattern each taking the data from +# https://doi.org/10.1093/mam/ozae044.178 and https://zenodo.org/records/13368338 +# specifically these authors simulated dynamic electron diffraction for 100 different +# orientations of each for a total of 360 single crystals. The single crystals form a +# set of 6 sub-sets for six exemplar high symmetry space groups +# to instantiate the simulations crystal structures were sampled from MaterialsProject +# and simulations with EMsoft performed. The authors published sections of the simulated +# Kikuchi diffraction pattern. Metadata were encoded in the filename, specifically +# the space group and materials project id, this parser shows how the resulting ZIP +# with a total of 36000 diffraction pattern can be converted into an NXem NeXus HDF5 +# file with MaterialsProject metadata added for each single crystal simulation +# In effect, this is an example how pattern can be stored using NXem +# unfortunately configurations and other results from the EMsoft simulations were not +# shared and thus not possible to add to what NXem as a data model is capable of holding +# this parser is meant how combine the key commands with which such ad hoc studies +# can be organized using NeXus to contextualize using research data management software + +import mmap +from typing import Dict, Any +from zipfile import ZipFile +import numpy as np +import yaml +from PIL import Image +from pynxtools_em.parsers.image_base import ImgsBaseParser +from pynxtools_em.utils.pint_custom_unit_registry import ureg +from pynxtools_em.examples.diffraction_pattern_set import ( + get_materialsproject_id_and_spacegroup, + EXAMPLE_FILE_PREFIX, + MATERIALS_PROJECT_METADATA, + SUPPORTED_FORMATS, + SUPPORTED_MODES, + PIL_DTYPE_TO_NPY_DTYPE, +) +from pynxtools_em.utils.hfive_web import HFIVE_WEB_MAXIMUM_ROI + + +class DiffractionPatternSetParser(ImgsBaseParser): + def __init__(self, file_path: str = "", entry_id: int = 1, verbose: bool = False): + super().__init__(file_path) + self.entry_id = entry_id + self.mp_entries: Dict[int, Any] = {} + # details about the images of a specific space group and materials project + self.mp_meta: Dict[int, Any] = {} + # metadata to each space group and materials id project as cached in projects.yaml + self.version: Dict = {} + self.supported = False + self.verbose = verbose + self.check_if_zipped_pattern() + if not self.supported: + print( + f"Parser {self.__class__.__name__} finds no content in {file_path} that it supports" + ) + + def check_if_zipped_pattern(self): + """Check if resource behind self.file_path is a ZIP file with diffraction pattern.""" + self.supported = False + with open(self.file_path, "rb", 0) as file: + s = mmap.mmap(file.fileno(), 0, access=mmap.ACCESS_READ) + magic = s.read(4) + if ( + magic != b"PK\x03\x04" + ): # https://en.wikipedia.org/wiki/List_of_file_signatures + # print(f"Test 1 failed, {self.file_path} is not a ZIP archive !") + return + + with open(MATERIALS_PROJECT_METADATA, "r") as yml: + self.mp_meta = yaml.safe_load(yml) + # TODO::sanity checks for the import + + # inspect zipfile for groups of pattern with the same properties and sub-sets + with ZipFile(self.file_path) as zip_file_hdl: + for fpath in zip_file_hdl.namelist(): + if fpath.startswith(EXAMPLE_FILE_PREFIX) and not fpath.endswith("/"): + # print(file) + # authors studied sets of space_groups with each + # sets of materialsproject crystal structures + # mp_entries maps this hierarchy + mpid, sgid = get_materialsproject_id_and_spacegroup(fpath) + if mpid is not None and sgid is not None: + if sgid not in self.mp_entries: + self.mp_entries[sgid] = {} + if mpid in self.mp_entries[sgid]: + with zip_file_hdl.open(fpath) as file_hdl: + mime = fpath[fpath.rfind(".") + 1 :].lower() + img = Image.open(file_hdl, "r") + if ( + len(self.mp_entries[sgid][mpid]["files"]) > 0 + and self.mp_entries[sgid][mpid]["mode"] == img.mode + and self.mp_entries[sgid][mpid]["shape"] + == (img.height, img.width) + and self.mp_entries[sgid][mpid]["mime"] == mime + ): + self.mp_entries[sgid][mpid]["files"].append(fpath) + else: + # per crystal structures simulation parameter and reporting + # formats could have been different therefore first + # pattern defines dimensions, formatting and type + # that all subsequent images need to have + self.mp_entries[sgid][mpid] = { + "files": [], + "mode": None, + "shape": None, + "mime": None, + } + with zip_file_hdl.open(fpath) as file_hdl: + mime = fpath[fpath.rfind(".") + 1 :].lower() + img = Image.open(file_hdl, "r") + # https://pillow.readthedocs.io/en/stable/handbook/concepts.html#concept-modes + if ( + mime in SUPPORTED_FORMATS + and img.mode in SUPPORTED_MODES + and 1 <= img.height <= HFIVE_WEB_MAXIMUM_ROI + and 1 <= img.width <= HFIVE_WEB_MAXIMUM_ROI + ): + self.mp_entries[sgid][mpid] = { + "files": [fpath], + "mode": img.mode, + "shape": (img.height, img.width), + "mime": mime, + } + self.supported = True + + def parse(self, template: dict) -> dict: + """Perform actual parsing filling cache.""" + if self.supported: + print( + f"Parsing via DiffractionPatternSetParser ZIP-compressed project parser..." + ) + with ZipFile(self.file_path) as zip_file_hdl: + for sgid in self.mp_entries: + print(sgid) + for mpid in self.mp_entries[sgid]: + if ( + self.mp_meta[sgid][mpid] != {} + and len(self.mp_entries[sgid][mpid]["files"]) > 0 + ): + print(f"\t\t{mpid}") + dtyp = PIL_DTYPE_TO_NPY_DTYPE[ + self.mp_entries[sgid][mpid]["mode"] + ] + stack_2d = np.zeros( + ( + len(self.mp_entries[sgid][mpid]["files"]), + self.mp_entries[sgid][mpid]["shape"][0], + self.mp_entries[sgid][mpid]["shape"][1], + ), + dtype=dtyp, + ) + for idx, file in enumerate( + self.mp_entries[sgid][mpid]["files"] + ): + with zip_file_hdl.open(file) as fp: + stack_2d[idx, :, :] = np.asarray( + Image.open(fp, "r"), dtype=dtyp + ) + + self.process_stack_to_template( + template, self.mp_meta[sgid][mpid], stack_2d + ) + del stack_2d + return template + + def process_stack_to_template( + self, template: dict, meta: dict, stack_2d: np.ndarray + ) -> dict: + """Add respective heavy data.""" + + # projects[sgid][mpid][f"phase_name"] = f"{mp_entry[0].formula_pretty}" + # projects[sgid][mpid][f"a_b_c"] = list(mp_entry[0].structure.lattice.abc) + # projects[sgid][mpid][f"angles"] = list(mp_entry[0].structure.lattice.angles) + # projects[sgid][mpid][f"emmet_version"] = f"{mp_entry[0].builder_meta.emmet_version}" + # projects[sgid][mpid][f"pymatgen_version"] = f"{mp_entry[0].builder_meta.pymatgen_version}" + # projects[sgid][mpid][f"database_version"] = f"{mp_entry[0].builder_meta.database_version}" + # projects[sgid][mpid][f"build_date"] = mp_entry[0].builder_meta.build_date + # projects[sgid][mpid][f"license"] = f"{mp_entry[0].builder_meta.license}" + # projects[sgid][mpid][f"space_group"] = sgid + trg = f"/ENTRY[entry{self.entry_id}]/simulation/CRYSTAL_STRUCTURE[phase1]" + template[f"{trg}/@NX_class"] = "NXcrystal_structure" + template[f"{trg}/identifier/@NX_class"] = "NXidentifier" + for concept in [ + "identifier/identifier", + "identifier/service", + "identifier/is_persistent", + ]: + template[f"{trg}/{concept}"] = meta[concept] + template[f"{trg}/a_b_c"] = np.asarray(meta["a_b_c"], np.float32) + template[f"{trg}/a_b_c/@units"] = f"{ureg.angstrom}" + template[f"{trg}/alpha_beta_gamma"] = np.asarray(meta["angles"], np.float32) + template[f"{trg}/alpha_beta_gamma/@units"] = f"{ureg.degree}" + for concept in [ + "emmet_version", + "pymatgen_version", + "database_version", + # "build_date", + "license", + "space_group", + ]: + template[f"{trg}/{concept}"] = meta[concept] + + trg = f"/ENTRY[entry{self.entry_id}]/simulation/IMAGE_SET[image_set1]/stack_2d" + + template[f"{trg}/title"] = ( + f"{meta['identifier/identifier']}, {meta['phase_name']}" + ) + template[f"{trg}/@signal"] = "real" + template[f"{trg}/@AXISNAME_indices[axis_i_indices]"] = np.uint32(2) + template[f"{trg}/@AXISNAME_indices[axis_j_indices]"] = np.uint32(1) + template[f"{trg}/@AXISNAME_indices[image_identifier_indices]"] = np.uint32(0) + template[f"{trg}/@axes"] = ["image_identifier", "axis_j", "axis_i"] + template[f"{trg}/real"] = {"compress": stack_2d, "strength": 1} + template[f"{trg}/real/@long_name"] = f"Signal" + niyx = { + "image_identifier": np.shape(stack_2d)[0], + "axis_j": np.shape(stack_2d)[1], + "axis_i": np.shape(stack_2d)[2], + } + # TODO::apply proper scaling because these are dimensions in diffraction space ! + for axis, n in niyx.items(): + template[f"{trg}/AXISNAME[{axis}]"] = { + "compress": np.asarray( + np.linspace(0, n - 1, num=n, endpoint=True), np.uint32 + ), + "strength": 1, + } + template[f"{trg}/AXISNAME[{axis}]/@long_name"] = ( + f"Coordinate along {axis} (needs proper scaling!)" + ) + # template[f"{trg}/AXISNAME[axis_{dim}]/@units"] TODO + self.entry_id += 1 + return template diff --git a/src/pynxtools_em/reader.py b/src/pynxtools_em/reader.py index 3f30c18..d14093f 100644 --- a/src/pynxtools_em/reader.py +++ b/src/pynxtools_em/reader.py @@ -17,9 +17,9 @@ # """Parser for loading generic orientation microscopy data based on .""" +import os from time import perf_counter_ns from typing import Any, List, Tuple - import numpy as np from pynxtools.dataconverter.readers.base.reader import BaseReader @@ -49,6 +49,9 @@ from pynxtools_em.parsers.rsciio_velox import RsciioVeloxParser from pynxtools_em.utils.io_case_logic import EmUseCaseSelector from pynxtools_em.utils.nx_atom_types import NxEmAtomTypesResolver +from pynxtools_em.parsers.image_diffraction_pattern_set import ( + DiffractionPatternSetParser, +) # from pynxtools_em.parsers.zip_ebsd_parser import NxEmOmZipEbsdParser from pynxtools_em.utils.nx_default_plots import NxEmDefaultPlotResolver @@ -71,6 +74,7 @@ def read( ) -> dict: """Read data from given file, return filled template dictionary em.""" # pylint: disable=duplicate-code + print(os.getcwd()) tic = perf_counter_ns() template.clear() @@ -114,12 +118,12 @@ def read( print("Parse and map pieces of information within files from tech partners...") if len(case.dat) == 1: # no sidecar file parsers: List[type] = [ - HdfFiveEdaxApexParser, # HdfFiveBrukerEspritParser, # HdfFiveDreamThreedParser, # HdfFiveEbsdCommunityParser, # HdfFiveEdaxOimAnalysisParser, # HdfFiveEmSoftParser, + HdfFiveEdaxApexParser, HdfFiveOxfordInstrumentsParser, TfsTiffParser, ZeissTiffParser, @@ -129,6 +133,7 @@ def read( RsciioGatanParser, NxEmNxsMTexParser, NionProjectParser, + DiffractionPatternSetParser, ] for parser_type in parsers: parser = parser_type(case.dat[0], entry_id, verbose=False)