fix: Molecular Devices SoftMax Pro - move reduced data from custom info to calculated data document (#1032)

Author: felipenarv

src/allotropy/parsers/moldev_softmax_pro/softmax_pro_data_creator.py

@@ -30,7 +30,6 @@
     GroupBlock,
     GroupSampleData,
     PlateBlock,
-    SpectrumRawPlateData,
     StructureData,
 )
 from allotropy.parsers.utils.calculated_data_documents.definition import (
@@ -263,12 +262,6 @@ def _create_measurement_group(
     if not (measurements := _create_measurements(plate_block, position)):
         return None
 
-    maximum_wavelength_signal = None
-    if isinstance(plate_block.block_data.raw_data, SpectrumRawPlateData):
-        maximum_wavelength_signal = (
-            plate_block.block_data.raw_data.maximum_wavelength_signal[position]
-        )
-
     measurement_time = DEFAULT_EPOCH_TIMESTAMP
     if date_last_saved:
         delta = datetime.timedelta(seconds=plate_block.header.read_time or 0)
@@ -278,7 +271,6 @@ def _create_measurement_group(
         measurements=measurements,
         plate_well_count=plate_block.header.num_wells,
         measurement_time=measurement_time,
-        maximum_wavelength_signal=maximum_wavelength_signal,
     )
 
 

src/allotropy/parsers/moldev_softmax_pro/softmax_pro_structure.py

@@ -564,8 +564,6 @@ def _update_kinetic_data(
 
 @dataclass(frozen=True)
 class SpectrumRawPlateData(RawData):
-    maximum_wavelength_signal: dict[str, float | None]
-
     @staticmethod
     def create(reader: CsvReader, header: PlateHeader) -> SpectrumRawPlateData:
 
@@ -593,23 +591,9 @@ def create(reader: CsvReader, header: PlateHeader) -> SpectrumRawPlateData:
                     df_data=data.iloc[:, 2:],
                 )
             )
-        reader.pop()
         reader.drop_empty()
-        max_wavelength_signal_data = RawData.get_measurement_section(
-            reader, columns, rows
-        ).iloc[:, 2:]
-        signal_data = {
-            f"{num_to_chars(row_idx)}{col}": try_float_or_none(str(raw_value))
-            for row_idx, *row_data in max_wavelength_signal_data.itertuples()
-            for col, raw_value in zip(
-                max_wavelength_signal_data.columns, row_data, strict=True
-            )
-        }
 
-        return SpectrumRawPlateData(
-            wavelength_data=wavelength_data,
-            maximum_wavelength_signal=signal_data,
-        )
+        return SpectrumRawPlateData(wavelength_data=wavelength_data)
 
 
 @dataclass(frozen=True)
@@ -618,8 +602,6 @@ class PlateReducedData:
 
     @staticmethod
     def create(reader: CsvReader, header: PlateHeader) -> PlateReducedData:
-        if header.read_type == ReadType.SPECTRUM.value:
-            return PlateReducedData(data=[])
 
         raw_data = assert_not_none(
             reader.pop_csv_block_as_df(sep="\t", header=0),