Optimised database registration logic in CLEM workflow

src/murfey/workflows/clem/register_preprocessing_results.py

@@ -118,12 +118,20 @@ def _register_clem_imaging_site(
     result: CLEMPreprocessingResult,
     murfey_db: Session,
 ):
-    def _register(
+    """
+    Creates an ImagingSite database entry for the current CLEM preprocessing result
+    if one doesn't already exist, or modifies the existing one if it does. Each entry
+    corresponds to a unique site on the sample grid, and results containing denoised
+    data will supersede existing rows for the same position that contain only raw
+    data. Returns the created/queried entry.
+    """
+
+    def _populate(
         entry: MurfeyDB.ImagingSite,
         result: CLEMPreprocessingResult,
     ):
         """
-        Helper function to update the ImagingSite column values with.
+        Helper function to populate the ImagingSite column values.
         """
 
         # Is this an atlas or grid square
@@ -174,20 +182,20 @@ def _register(
             session_id=session_id,
             site_name=result.site_name,
         )
-        clem_img_site = _register(clem_img_site, result)
+        clem_img_site = _populate(clem_img_site, result)
 
     # Prepare to overwrite existing entry if current result is a denoised dataset
     if result.is_denoised:
         # Proceed with overwrite if current result is different from existing entry
         output_file = list(result.output_files.values())[0]
         if str(output_file.parent / "*.tiff") != clem_img_site.image_path:
-            clem_img_site = _register(clem_img_site, result)
+            clem_img_site = _populate(clem_img_site, result)
 
+    # Commit changes and return entry
     murfey_db.add(clem_img_site)
     murfey_db.commit()
-    murfey_db.close()
-
     logger.info(f"CLEM preprocessing results registered for {result.series_name!r} ")
+    return clem_img_site
 
 
 def _determine_collection_mode(
@@ -219,9 +227,15 @@ def _register_dcg_and_atlas(
     session_id: int,
     instrument_name: str,
     visit_name: str,
-    result: CLEMPreprocessingResult,
+    imaging_site: MurfeyDB.ImagingSite,
     murfey_db: Session,
 ):
+    """
+    Takes an ImagingSite entry and uses it to create and register DataCollectionGroup
+    entries in ISPyB if they don't already exist, or to populate existing entries.
+    After doing so, it will register the DataCollectionGroup ID in Murfey and add it
+    to the ImagingSite entry.
+    """
     # Determine variables to register data collection group and atlas with
     proposal_code = "".join(char for char in visit_name.split("-")[0] if char.isalpha())
     proposal_number = "".join(
@@ -230,36 +244,29 @@ def _register_dcg_and_atlas(
     visit_number = visit_name.split("-")[-1]
 
     # Generate name/tag for data colleciton group based on series name
-    dcg_name = result.site_name.split("--")[0]
-    if result.site_name.split("--")[1].isdigit():
-        dcg_name += f"--{result.site_name.split('--')[1]}"
+    dcg_name = imaging_site.site_name.split("--")[0]
+    if imaging_site.site_name.split("--")[1].isdigit():
+        dcg_name += f"--{imaging_site.site_name.split('--')[1]}"
 
     # Determine values for atlas
-    if result.is_atlas:
-        output_file = list(result.output_files.values())[0]
-        # Register the thumbnail entries if they are provided
-        if result.thumbnails and result.thumbnail_size is not None:
-            # Glob path to the thumbnail files
-            thumbnail = list(result.thumbnails.values())[0]
-            atlas_name = str(thumbnail.parent / "*.png")
-
-            # Work out the scaling factor used
-            thumbnail_height, thumbnail_width = result.thumbnail_size
-            scaling_factor = min(
-                thumbnail_width / result.pixels_x,
-                thumbnail_height / result.pixels_y,
-            )
-            atlas_pixel_size = result.pixel_size / scaling_factor
+    if is_atlas := imaging_site.data_type == "atlas":
+        # Register using thumbnail values if they are provided
+        if (
+            imaging_site.thumbnail_path is not None
+            and imaging_site.thumbnail_pixel_size is not None
+        ):
+            atlas_name: str | None = imaging_site.thumbnail_path
+            atlas_pixel_size: float | None = imaging_site.thumbnail_pixel_size
         # Otherwise, register the TIFF files themselves
         else:
-            atlas_name = str(output_file.parent / "*.tiff")
-            atlas_pixel_size = result.pixel_size
+            atlas_name = imaging_site.image_path
+            atlas_pixel_size = imaging_site.image_pixel_size
         # Translate colour flags into ISPyB convention
         color_flags = {
-            COLOR_FLAGS_MURFEY_TO_ISPYB[key]: int(value)
-            for key, value in _get_color_flags(result.output_files.keys()).items()
+            COLOR_FLAGS_MURFEY_TO_ISPYB[key]: getattr(imaging_site, key, 0)
+            for key in COLOR_FLAGS_MURFEY_TO_ISPYB.keys()
         }
-        collection_mode = _determine_collection_mode(result.output_files.keys())
+        collection_mode = imaging_site.collection_mode
     else:
         atlas_name = ""
         atlas_pixel_size = 0.0
@@ -272,9 +279,8 @@ def _register_dcg_and_atlas(
         .where(MurfeyDB.DataCollectionGroup.tag == dcg_name)
     ).all():
         dcg_entry = dcg_search[0]
-        # Update atlas if registering atlas dataset
-        # and data collection group already exists
-        if result.is_atlas:
+        # Update if current dataset is atlas and data collection group exists
+        if is_atlas:
             atlas_message = {
                 "session_id": session_id,
                 "dcgid": dcg_entry.id,
@@ -330,51 +336,41 @@ def _register_dcg_and_atlas(
         .where(MurfeyDB.DataCollectionGroup.tag == dcg_name)
     ).one()
 
-    if not (
-        clem_img_site := murfey_db.exec(
-            select(MurfeyDB.ImagingSite)
-            .where(MurfeyDB.ImagingSite.session_id == session_id)
-            .where(MurfeyDB.ImagingSite.site_name == result.site_name)
-        ).one_or_none()
-    ):
-        clem_img_site = MurfeyDB.ImagingSite(
-            session_id=session_id, site_name=result.site_name
-        )
-
-    clem_img_site.dcg_id = dcg_entry.id
-    clem_img_site.dcg_name = dcg_entry.tag
-    murfey_db.add(clem_img_site)
+    imaging_site.dcg_id = dcg_entry.id
+    imaging_site.dcg_name = dcg_entry.tag
+    murfey_db.add(imaging_site)
     murfey_db.commit()
-    murfey_db.close()
 
 
 def _register_grid_square(
     session_id: int,
-    result: CLEMPreprocessingResult,
+    imaging_site: MurfeyDB.ImagingSite,
     murfey_db: Session,
 ):
     # Skip this step if no transport manager object is configured
     if _transport_object is None:
         logger.error("Unable to find transport manager")
         return
-    # Load all entries for the current data collection group
-    dcg_name = result.site_name.split("--")[0]
-    if result.site_name.split("--")[1].isdigit():
-        dcg_name += f"--{result.site_name.split('--')[1]}"
+    if (dcg_name := imaging_site.dcg_name) is None:
+        logger.warning("Current imaging site has no data collection group name")
+        return
 
     # Check if an atlas has been registered
     if not (
-        atlas_entry := murfey_db.exec(
+        # Sort by ascending insertion order
+        atlas_results := murfey_db.exec(
             select(MurfeyDB.ImagingSite)
             .where(MurfeyDB.ImagingSite.session_id == session_id)
             .where(MurfeyDB.ImagingSite.dcg_name == dcg_name)
             .where(MurfeyDB.ImagingSite.data_type == "atlas")
-        ).one_or_none()
+            .order_by(MurfeyDB.ImagingSite.id)
+        ).all()
     ):
         logger.info(
             f"No atlas has been registered for data collection group {dcg_name!r} yet"
         )
         return
+    atlas_entry = atlas_results[-1]  # Use the latest registered atlas
 
     # Check if there are CLEM entries to register
     if clem_img_site_to_register := murfey_db.exec(
@@ -531,17 +527,17 @@ def _register_grid_square(
                     image=grid_square_params.image,
                 )
             murfey_db.add(grid_square_entry)
-            murfey_db.commit()
 
             # Add grid square ID to existing CLEM image series entry
             clem_img_site.grid_square_id = grid_square_entry.id
             murfey_db.add(clem_img_site)
-            murfey_db.commit()
+
+        # Do one commit at the end
+        murfey_db.commit()
     else:
         logger.info(
             f"No grid squares to register for data collection group {dcg_name!r} yet"
         )
-    murfey_db.close()
     return
 
 
@@ -584,7 +580,7 @@ def run(message: dict, murfey_db: Session) -> dict[str, bool]:
             return {"success": False, "requeue": False}
         try:
             # Register items in Murfey database
-            _register_clem_imaging_site(
+            clem_img_site = _register_clem_imaging_site(
                 session_id=session_id,
                 result=result,
                 murfey_db=murfey_db,
@@ -602,7 +598,7 @@ def run(message: dict, murfey_db: Session) -> dict[str, bool]:
                 session_id=session_id,
                 instrument_name=murfey_session.instrument_name,
                 visit_name=murfey_session.visit,
-                result=result,
+                imaging_site=clem_img_site,
                 murfey_db=murfey_db,
             )
         except Exception:
@@ -617,7 +613,7 @@ def run(message: dict, murfey_db: Session) -> dict[str, bool]:
             # Register CLEM image series as grid squares
             _register_grid_square(
                 session_id=session_id,
-                result=result,
+                imaging_site=clem_img_site,
                 murfey_db=murfey_db,
             )
         except Exception:

tests/workflows/clem/test_register_preprocessing_results.py

@@ -69,6 +69,20 @@ def generate_preprocessing_messages(
             for n in range(3)
         ]
     )
+    # Add a second atlas dataset
+    datasets.extend(
+        [
+            (
+                grid_dir / "Overview 2" / "Image 1",
+                False,
+                True,
+                (2400, 2400),
+                1e-6,
+                [0.002, 0.0044, 0.002, 0.0044],
+            )
+        ]
+    )
+    # Add on metadata for denoised datasets
     datasets.extend(
         [
             (
@@ -398,7 +412,7 @@ def test_run_with_db(
             MurfeyDB.GridSquare.session_id == murfey_session.id
         )
     ).all()
-    assert len(murfey_gs_search) == (len(preprocessing_messages) - 1) // 2
+    assert len(murfey_gs_search) == (len(preprocessing_messages) - 2) // 2
 
     # ISPyB's DataCollectionGroup should have an entry
     murfey_dcg = murfey_dcg_search[0]
@@ -449,7 +463,7 @@ def test_run_with_db(
         .scalars()
         .all()
     )
-    assert len(ispyb_gs_search) == (len(preprocessing_messages) - 1) // 2
+    assert len(ispyb_gs_search) == (len(preprocessing_messages) - 2) // 2
     for gs in ispyb_gs_search:
         # Check that all entries point to the denoised images ("_Lng_LVCC")
         assert gs.gridSquareImage is not None and "_Lng_LVCC" in gs.gridSquareImage