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

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Merged
nathan-stender merged 5 commits into from
Jul 10, 2025
+113,606 −6,536
Merged

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

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1d12d4b
Moved max wavelength data to calculated data
felipenarv Jul 10, 2025
a05d861
Linter fixes
felipenarv Jul 10, 2025
96cc1c6
Merge branch 'main' into felipenarv/move_max_wavelength_to_reduced_data
felipenarv Jul 10, 2025
3166ac9
Removed unused variable
felipenarv Jul 10, 2025
8394a14
Merge branch 'felipenarv/move_max_wavelength_to_reduced_data' of gith…
felipenarv Jul 10, 2025
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8 changes: 0 additions & 8 deletions src/allotropy/parsers/moldev_softmax_pro/softmax_pro_data_creator.py
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Original file line number Diff line number Diff line change
Expand Up @@ -30,7 +30,6 @@
GroupBlock,
GroupSampleData,
PlateBlock,
SpectrumRawPlateData,
StructureData,
)
from allotropy.parsers.utils.calculated_data_documents.definition import (
Expand Down Expand Up @@ -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):
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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)
Expand All @@ -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,
)


Expand Down
20 changes: 1 addition & 19 deletions src/allotropy/parsers/moldev_softmax_pro/softmax_pro_structure.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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:

Expand Down Expand Up @@ -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)
Expand All @@ -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),
Expand Down
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