Modified logic use cubedata just if there is more than one data point

Author: felipenarv

src/allotropy/parsers/unchained_labs_lunatic_stunner/unchained_labs_lunatic_stunner_structure.py

@@ -148,7 +148,7 @@ def _create_measurement(
             absorbance_errors.append(
                 ErrorDocument(
                     error=NOT_APPLICABLE,
-                    error_feature=f"{DEFAULT_DETECTION_TYPE.lower()}-{wavelength_column}",
+                    error_feature=f"{DEFAULT_DETECTION_TYPE.lower()}",
                 )
             )
 
@@ -164,8 +164,6 @@ def _create_measurement(
 
     error_documents: list[ErrorDocument] = []
 
-    spectrum_data_cube = _get_spectrum_data_cube(well_plate_data, wavelength_columns)
-
     concentration_factor = well_plate_data.get(float, "concentration factor (ng/ul)")
     application = header.get(str, "application")
     analytical_method_identifier = (
@@ -183,24 +181,25 @@ def _create_measurement(
     error_documents.extend(calculated_data_errors)
     error_documents.extend(absorbance_errors)
 
-    return Measurement(
-        type_=MeasurementType.ULTRAVIOLET_ABSORBANCE_CUBE_SPECTRUM,
-        device_type=DEVICE_TYPE,
-        detection_type=detection_type,
-        identifier=measurement_identifier,
-        analytical_method_identifier=analytical_method_identifier,
-        experimental_data_identifier=experimental_data_identifier,
-        electronic_absorbance_reference_wavelength_setting=background_wavelength,
-        sample_identifier=well_plate_data[str, "sample name"],
-        location_identifier=well_plate_data[str, "plate position"],
-        well_plate_identifier=well_plate_data.get(str, "plate id"),
-        batch_identifier=well_plate_data.get(str, "sample group"),
-        firmware_version=header.get(str, "client version"),
-        number_of_averages=well_plate_data.get(float, "number of acquisitions"),
-        integration_time=well_plate_data.get(float, "acquisition time (s)"),
-        compartment_temperature=well_plate_data.get(float, "temperature (°c)"),
-        spectrum_data_cube=spectrum_data_cube,
-        sample_custom_info={
+    measurement_dict = {
+        "type_": MeasurementType.ULTRAVIOLET_ABSORBANCE_CUBE_SPECTRUM
+        if len(wavelength_columns) > 1
+        else MeasurementType.ULTRAVIOLET_ABSORBANCE,
+        "device_type": DEVICE_TYPE,
+        "detection_type": detection_type,
+        "identifier": measurement_identifier,
+        "analytical_method_identifier": analytical_method_identifier,
+        "experimental_data_identifier": experimental_data_identifier,
+        "electronic_absorbance_reference_wavelength_setting": background_wavelength,
+        "sample_identifier": well_plate_data[str, "sample name"],
+        "location_identifier": well_plate_data[str, "plate position"],
+        "well_plate_identifier": well_plate_data.get(str, "plate id"),
+        "batch_identifier": well_plate_data.get(str, "sample group"),
+        "firmware_version": header.get(str, "client version"),
+        "number_of_averages": well_plate_data.get(float, "number of acquisitions"),
+        "integration_time": well_plate_data.get(float, "acquisition time (s)"),
+        "compartment_temperature": well_plate_data.get(float, "temperature (°c)"),
+        "sample_custom_info": {
             "plate type": header.get(str, "plate type")
             or well_plate_data.get(str, "plate type"),
             "nr of plates": header.get(str, "nr of plates"),
@@ -213,7 +212,7 @@ def _create_measurement(
                 float, "molecular weight (kda)"
             ),
         },
-        device_control_custom_info={
+        "device_control_custom_info": {
             "path length mode": well_plate_data.get(str, "path length mode"),
             "pump": well_plate_data.get(str, "pump"),
             "column": header.get(str, "column") or well_plate_data.get(str, "column"),
@@ -222,22 +221,22 @@ def _create_measurement(
             ),
             "Acquisition filtering": well_plate_data.get(str, "acquisition filtering"),
         },
-        error_document=error_documents,
-        processed_data_document=ProcessedDataDocument(
+        "error_document": error_documents,
+        "processed_data_document": ProcessedDataDocument(
             identifier=random_uuid_str(),
             concentration_factor=concentration_factor,
             peak_list_custom_info=peak_data,
         )
         if concentration_factor is not None or peak_data
         else None,
-        calc_docs_custom_info={
+        "calc_docs_custom_info": {
             **calculated_data_values,
             **{
                 "b22 linear fit": well_plate_data.get(str, "b22 linear fit"),
                 "kd linear fit": well_plate_data.get(str, "kd linear fit"),
             },
         },
-        measurement_custom_info={
+        "measurement_custom_info": {
             "electronic_absorbance_reference_absorbance": background_absorbance,
             **_filter_empty_string_values(
                 well_plate_data.get_unread(
@@ -265,7 +264,28 @@ def _create_measurement(
                 )
             ),
         },
-    )
+    }
+
+    extra_variables: dict[str, Any] = {}
+    if len(wavelength_columns) > 1:
+        spectrum_data_cube = _get_spectrum_data_cube(
+            well_plate_data, wavelength_columns
+        )
+        extra_variables["spectrum_data_cube"] = spectrum_data_cube
+    elif len(wavelength_columns) == 1:
+        wavelength_match = WAVELENGTH_COLUMNS_RE.match(wavelength_columns[0])
+
+        wavelength, _ = wavelength_match.groups() if wavelength_match else ("", "")
+        absorbance = well_plate_data.get(float, wavelength_columns[0])
+        extra_variables["absorbance"] = (
+            absorbance if absorbance is not None else NEGATIVE_ZERO
+        )
+        extra_variables["detector_wavelength_setting"] = float(wavelength)
+        extra_variables["wavelength_identifier"] = wavelength_columns[0]
+
+    measurement_dict.update(extra_variables)
+
+    return Measurement(**measurement_dict)  # type: ignore
 
 
 def _get_spectrum_data_cube(