From 1dc0d3cc6505cb7a230a1d5814b38b5f11390fff Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Gr=C3=B6ne=2C=20Tjark=20Leon=20Raphael?=
<tjark.leon.raphael.groene@uni-hamburg.de>
Date: Wed, 18 Jun 2025 17:02:14 +0200
Subject: [PATCH] Update file maxwell_integrate_to_h5.py
---
maxwell_integrate_to_h5.py | 218 +++++++++++++++++++------------------
1 file changed, 113 insertions(+), 105 deletions(-)
diff --git a/maxwell_integrate_to_h5.py b/maxwell_integrate_to_h5.py
index 0feac4c..60ce8d5 100644
--- a/maxwell_integrate_to_h5.py
+++ b/maxwell_integrate_to_h5.py
@@ -267,114 +267,122 @@ def integrate_ims_in_dir(path_im, path_int, dtype_im=".tif", dtype_int=".dat"):
# Create a new entry for each scan
entry = h5.create_group(entry_name)
- entry["title"] = "Collected Q-I scans"
- entry.attrs["NX_class"] = "NXentry"
-
- # Set time attributes for the entry
- entry.create_dataset("time", data=results_metadata[idx-1]["dateString"].encode('utf-8'), dtype=h5py.string_dtype(encoding='utf-8'))
-
- # We log the image sequence number if it is available in the metadata
- image_sequence_number = results_metadata[idx-1].get("imageSequenceNumber", "").strip()
- if image_sequence_number.isdigit():
- entry.create_dataset("image sequence number", data=np.asarray([int(image_sequence_number)], dtype=np.int32), dtype="i4", compression_opts=4, compression="gzip")
-
- # User comments can be added to the entry if available
- # We check if any of the user comments are available, if so, we create a comments group
- if any(results_metadata[idx-1][key] for key in ["userComment1", "userComment2", "userComment3", "userComment4"]):
- comments = entry.create_group("comments")
- comments.attrs["NX_class"] = "NXcomments"
- if results_metadata[idx-1]["userComment1"]:
- comments.create_dataset("userComment1", data=results_metadata[idx-1]["userComment1"].encode('utf-8'), dtype=h5py.string_dtype(encoding='utf-8'),compression_opts=4, compression="gzip")
- if results_metadata[idx-1]["userComment2"]:
- comments.create_dataset("userComment2", data=results_metadata[idx-1]["userComment2"].encode('utf-8'), dtype=h5py.string_dtype(encoding='utf-8'),compression_opts=4, compression="gzip")
- if results_metadata[idx-1]["userComment3"]:
- comments.create_dataset("userComment3", data=results_metadata[idx-1]["userComment3"].encode('utf-8'), dtype=h5py.string_dtype(encoding='utf-8'),compression_opts=4, compression="gzip")
- if results_metadata[idx-1]["userComment4"]:
- comments.create_dataset("userComment4", data=results_metadata[idx-1]["userComment4"].encode('utf-8'), dtype=h5py.string_dtype(encoding='utf-8'),compression_opts=4, compression="gzip")
-
-
- # Instrument / Detector group (holds all detector data)
- detector = entry.create_group("instrument/detector")
- detector.attrs["NX_class"] = "NXdetector"
- # Compress the data to save space, chunks are used to allow for efficient reading
- # Larger chunk sizes increase compression but may slow down reading
- # 256 is a common chunk size, (512 is also a good choice for larger datasets), over 1024 may lead to memory issues
- chunk_size = 512
-
- # Create datasets for q, I, and dI with compression
- # We use np.asarray to ensure the data is in the correct format
- # and dtype is set to float64 for better precision
- detector.create_dataset("q [Å^-1]", data=np.asarray(result["q"], dtype=np.float64), chunks=(chunk_size,), dtype="f8", compression_opts=4, compression="gzip")
- detector.create_dataset("I", data=np.asarray(result["I"], dtype=np.float64), chunks=(chunk_size,), dtype="f8", compression_opts=4, compression="gzip")
- detector.create_dataset("dI", data=np.asarray(result["dI"], dtype=np.float64), chunks=(chunk_size,), dtype="f8", compression_opts=4, compression="gzip")
-
- # Handle missing or invalid metadata values with defaults
- width = results_metadata[idx-1].get("width", "").strip()
- height = results_metadata[idx-1].get("height", "").strip()
- exposure_time = results_metadata[idx-1].get("exposureTime", "").strip()
- summed_exposures = results_metadata[idx-1].get("summedExposures", "").strip()
-
- # Create detector size dataset if width and height are valid integers
- # We check if the width and height are digits (i.e., valid integers)
- if width.isdigit() and height.isdigit():
- det_size = detector.create_group("detector size")
- det_size.attrs["NX_class"] = "NXcollection"
- det_size.create_dataset("detector width [pixel]", data=np.asarray([int(width)], dtype=np.int32), dtype="i4", compression_opts=4, compression="gzip")
- det_size.create_dataset("detector height [pixel]", data=np.asarray([int(height)], dtype=np.int32), dtype="i4", compression_opts=4, compression="gzip")
-
- # Also we trac exposure time and summed exposures if they are valid
- if exposure_time.isdigit():
- detector.create_dataset("exposure time [s]", data=np.asarray([float(exposure_time)], dtype=np.float32), dtype="f4", compression_opts=4, compression="gzip")
- if summed_exposures.replace('.', '', 1).isdigit():
- detector.create_dataset("summed exposures", data=np.asarray([int(summed_exposures)], dtype=np.int32), dtype="i4", compression_opts=4, compression="gzip")
-
- # Add interpretation info (optional for PyMca)
- detector["I"].attrs["interpretation"] = "spectrum"
-
- # Measurement group (holds soft links)
- meas = entry.create_group("measurement")
- meas.attrs["NX_class"] = "NXdata"
- meas.attrs["signal"] = "I"
- meas.attrs["axes"] = "q"
- meas.attrs["filename"] = result["filename"]
-
- # Create soft links to the detector datasets
- # We use soft links to the detector datasets to allow for easy access
- # This is useful for PyMca and other tools that expect these links
- meas["I"] = h5py.SoftLink(f"/{entry_name}/instrument/detector/I")
- meas["q [Å^-1]"] = h5py.SoftLink(f"/{entry_name}/instrument/detector/q [Å^-1]")
- meas["dI"] = h5py.SoftLink(f"/{entry_name}/instrument/detector/dI")
-
- # Optional display-friendly names
- meas["I"].attrs["long_name"] = "Intensity"
- meas["q [Å^-1]"].attrs["long_name"] = "Q [1/Å]"
+
+ try:
+ entry["title"] = "Collected Q-I scans"
+ entry.attrs["NX_class"] = "NXentry"
+
+ # Set time attributes for the entry
+ entry.create_dataset("time", data=results_metadata[idx-1]["dateString"].encode('utf-8'), dtype=h5py.string_dtype(encoding='utf-8'))
+
+ # We log the image sequence number if it is available in the metadata
+ image_sequence_number = results_metadata[idx-1].get("imageSequenceNumber", "").strip()
+ if image_sequence_number.isdigit():
+ entry.create_dataset("image sequence number", data=np.asarray([int(image_sequence_number)], dtype=np.int32), dtype="i4", compression_opts=4, compression="gzip")
+
+ # User comments can be added to the entry if available
+ # We check if any of the user comments are available, if so, we create a comments group
+ if any(results_metadata[idx-1][key] for key in ["userComment1", "userComment2", "userComment3", "userComment4"]):
+ comments = entry.create_group("comments")
+ comments.attrs["NX_class"] = "NXcomments"
+ if results_metadata[idx-1]["userComment1"]:
+ comments.create_dataset("userComment1", data=results_metadata[idx-1]["userComment1"].encode('utf-8'), dtype=h5py.string_dtype(encoding='utf-8'),compression_opts=4, compression="gzip")
+ if results_metadata[idx-1]["userComment2"]:
+ comments.create_dataset("userComment2", data=results_metadata[idx-1]["userComment2"].encode('utf-8'), dtype=h5py.string_dtype(encoding='utf-8'),compression_opts=4, compression="gzip")
+ if results_metadata[idx-1]["userComment3"]:
+ comments.create_dataset("userComment3", data=results_metadata[idx-1]["userComment3"].encode('utf-8'), dtype=h5py.string_dtype(encoding='utf-8'),compression_opts=4, compression="gzip")
+ if results_metadata[idx-1]["userComment4"]:
+ comments.create_dataset("userComment4", data=results_metadata[idx-1]["userComment4"].encode('utf-8'), dtype=h5py.string_dtype(encoding='utf-8'),compression_opts=4, compression="gzip")
+
+
+ # Instrument / Detector group (holds all detector data)
+ detector = entry.create_group("instrument/detector")
+ detector.attrs["NX_class"] = "NXdetector"
+ # Compress the data to save space, chunks are used to allow for efficient reading
+ # Larger chunk sizes increase compression but may slow down reading
+ # 256 is a common chunk size, (512 is also a good choice for larger datasets), over 1024 may lead to memory issues
+ chunk_size = 512
+
+ # Create datasets for q, I, and dI with compression
+ # We use np.asarray to ensure the data is in the correct format
+ # and dtype is set to float64 for better precision
+ detector.create_dataset("q [Å^-1]", data=np.asarray(result["q"], dtype=np.float64), chunks=(chunk_size,), dtype="f8", compression_opts=4, compression="gzip")
+ detector.create_dataset("I", data=np.asarray(result["I"], dtype=np.float64), chunks=(chunk_size,), dtype="f8", compression_opts=4, compression="gzip")
+ detector.create_dataset("dI", data=np.asarray(result["dI"], dtype=np.float64), chunks=(chunk_size,), dtype="f8", compression_opts=4, compression="gzip")
+
+ # Handle missing or invalid metadata values with defaults
+ width = results_metadata[idx-1].get("width", "").strip()
+ height = results_metadata[idx-1].get("height", "").strip()
+ exposure_time = results_metadata[idx-1].get("exposureTime", "").strip()
+ summed_exposures = results_metadata[idx-1].get("summedExposures", "").strip()
+
+ # Create detector size dataset if width and height are valid integers
+ # We check if the width and height are digits (i.e., valid integers)
+ if width.isdigit() and height.isdigit():
+ det_size = detector.create_group("detector size")
+ det_size.attrs["NX_class"] = "NXcollection"
+ det_size.create_dataset("detector width [pixel]", data=np.asarray([int(width)], dtype=np.int32), dtype="i4", compression_opts=4, compression="gzip")
+ det_size.create_dataset("detector height [pixel]", data=np.asarray([int(height)], dtype=np.int32), dtype="i4", compression_opts=4, compression="gzip")
+
+ # Also we trac exposure time and summed exposures if they are valid
+ if exposure_time.isdigit():
+ detector.create_dataset("exposure time [s]", data=np.asarray([float(exposure_time)], dtype=np.float32), dtype="f4", compression_opts=4, compression="gzip")
+ if summed_exposures.replace('.', '', 1).isdigit():
+ detector.create_dataset("summed exposures", data=np.asarray([int(summed_exposures)], dtype=np.int32), dtype="i4", compression_opts=4, compression="gzip")
+
+ # Add interpretation info (optional for PyMca)
+ detector["I"].attrs["interpretation"] = "spectrum"
+
+ # Measurement group (holds soft links)
+ meas = entry.create_group("measurement")
+ meas.attrs["NX_class"] = "NXdata"
+ meas.attrs["signal"] = "I"
+ meas.attrs["axes"] = "q"
+ meas.attrs["filename"] = result["filename"]
+
+ # Create soft links to the detector datasets
+ # We use soft links to the detector datasets to allow for easy access
+ # This is useful for PyMca and other tools that expect these links
+ meas["I"] = h5py.SoftLink(f"/{entry_name}/instrument/detector/I")
+ meas["q [Å^-1]"] = h5py.SoftLink(f"/{entry_name}/instrument/detector/q [Å^-1]")
+ meas["dI"] = h5py.SoftLink(f"/{entry_name}/instrument/detector/dI")
+
+ # Optional display-friendly names
+ meas["I"].attrs["long_name"] = "Intensity"
+ meas["q [Å^-1]"].attrs["long_name"] = "Q [1/Å]"
+
+ # Measurement group (holds soft links)
+ # We create a plotselect group to allow for easy plotting in h5Web or PyMca
+ # This group will contain soft links to the datasets in the measurement group
+ plotselect = entry.create_group("plotselect")
+ plotselect.attrs["NX_class"] = "NXdata"
+ plotselect.attrs["signal"] = "I"
+ plotselect.attrs["axes"] = "q"
+
+ plotselect["I"] = h5py.SoftLink(f"/{entry_name}/instrument/detector/I")
+ plotselect["q [Å^-1]"] = h5py.SoftLink(f"/{entry_name}/instrument/detector/q [Å^-1]")
+
+ # Optional display-friendly names
+ plotselect["I"].attrs["long_name"] = "Intensity"
+ plotselect["q [Å^-1]"].attrs["long_name"] = "Q [1/Å]"
+
+ # For PyMca auto-plot:
+ entry.attrs["default"] = "plotselect"
+
+ # Optional global default plot group
+ if idx == len(results_data): # mark the last one as global default
+ entry["last_plot"] = h5py.SoftLink(f"/{subdir_name}/{entry_name}/measurement")
- # Measurement group (holds soft links)
- # We create a plotselect group to allow for easy plotting in h5Web or PyMca
- # This group will contain soft links to the datasets in the measurement group
- plotselect = entry.create_group("plotselect")
- plotselect.attrs["NX_class"] = "NXdata"
- plotselect.attrs["signal"] = "I"
- plotselect.attrs["axes"] = "q"
-
- plotselect["I"] = h5py.SoftLink(f"/{entry_name}/instrument/detector/I")
- plotselect["q [Å^-1]"] = h5py.SoftLink(f"/{entry_name}/instrument/detector/q [Å^-1]")
-
- # Optional display-friendly names
- plotselect["I"].attrs["long_name"] = "Intensity"
- plotselect["q [Å^-1]"].attrs["long_name"] = "Q [1/Å]"
-
- # For PyMca auto-plot:
- entry.attrs["default"] = "plotselect"
-
- # Optional global default plot group
- if idx == len(results_data): # mark the last one as global default
- entry["last_plot"] = h5py.SoftLink(f"/{subdir_name}/{entry_name}/measurement")
+ except Exception as e:
+ print(f"Error processing file {result['filename']} in entry {entry_name}: {e}")
+ # Delete incomplete group if something failed inside it
+ del h5[entry_name]
+ continue
- except Exception as e:
- print(f"Error processing file {result['filename']}: {e}")
+ except Exception as outer_e:
+ print(f"Failed to create entry group {entry_name}: {outer_e}")
continue
-
+
print(f"✅ HDF5 file '{output_file}' created with {len(results_data)} spectra.")
--
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