add calculated data descriptions, rename adapter files

Author: joshua-benchling

src/allotropy/calcdocs/config.py

@@ -30,6 +30,8 @@ class CalculatedDataConfig:
     source_configs: tuple[CalculatedDataConfig | MeasurementConfig, ...]
     unit: str | None = None
     description: str | None = None
+    # Optional key to pull a dynamic description from the element data
+    description_value_key: str | None = None
     required: bool = False
 
     def iter_data_sources(
@@ -71,13 +73,23 @@ def _get_calc_doc_inner(
         if not data_sources:
             return None
 
+        if self.name == "B22 goodness of fit":
+            pass
         return CalculatedDocument(
             uuid=random_uuid_str(),
             name=self.name,
             value=value,
             data_sources=data_sources,
             unit=self.unit,
-            description=self.description,
+            description=(
+                self.description
+                if self.description is not None
+                else (
+                    elements[0].get_str_or_none(self.description_value_key)
+                    if self.description_value_key
+                    else None
+                )
+            ),
         )
 
     def get_cache_key(self, keys: Keys) -> str:

…unner/unchained_labs_lunatic_calcdocs.py …chained_labs_lunatic_stunner_calcdocs.pysrc/allotropy/parsers/unchained_labs_lunatic_stunner/unchained_labs_lunatic_calcdocs.py renamed to src/allotropy/parsers/unchained_labs_lunatic_stunner/unchained_labs_lunatic_stunner_calcdocs.py src/allotropy/parsers/unchained_labs_lunatic_stunner/unchained_labs_lunatic_calcdocs.py renamed to src/allotropy/parsers/unchained_labs_lunatic_stunner/unchained_labs_lunatic_stunner_calcdocs.py

@@ -224,13 +224,15 @@ def create_calculated_data(
                 unit=UNITLESS,
                 view_data=detection_type_view,
                 source_configs=(dynamic_light_scattering_conf,),
+                description_value_key="kd linear fit",
             ),
             CalculatedDataConfig(
                 name="B22 goodness of fit",
                 value="b22 goodness of fit",
                 unit=UNITLESS,
                 view_data=detection_type_view,
                 source_configs=(dynamic_light_scattering_conf,),
+                description_value_key="b22 linear fit",
             ),
             CalculatedDataConfig(
                 name="Viscosity at T (cP)",

src/allotropy/parsers/unchained_labs_lunatic_stunner/unchained_labs_lunatic_stunner_parser.py

@@ -9,10 +9,10 @@
 )
 from allotropy.named_file_contents import NamedFileContents
 from allotropy.parsers.release_state import ReleaseState
-from allotropy.parsers.unchained_labs_lunatic_stunner.unchained_labs_lunatic_reader import (
+from allotropy.parsers.unchained_labs_lunatic_stunner.unchained_labs_lunatic_stunner_reader import (
     UnchainedLabsLunaticReader,
 )
-from allotropy.parsers.unchained_labs_lunatic_stunner.unchained_labs_lunatic_structure import (
+from allotropy.parsers.unchained_labs_lunatic_stunner.unchained_labs_lunatic_stunner_structure import (
     create_measurement_groups,
     create_metadata,
 )

…stunner/unchained_labs_lunatic_reader.py …unchained_labs_lunatic_stunner_reader.pysrc/allotropy/parsers/unchained_labs_lunatic_stunner/unchained_labs_lunatic_reader.py renamed to src/allotropy/parsers/unchained_labs_lunatic_stunner/unchained_labs_lunatic_stunner_reader.py src/allotropy/parsers/unchained_labs_lunatic_stunner/unchained_labs_lunatic_reader.py renamed to src/allotropy/parsers/unchained_labs_lunatic_stunner/unchained_labs_lunatic_stunner_reader.py

@@ -31,7 +31,7 @@
     SOFTWARE_NAME,
     WAVELENGTH_COLUMNS_RE,
 )
-from allotropy.parsers.unchained_labs_lunatic_stunner.unchained_labs_lunatic_calcdocs import (
+from allotropy.parsers.unchained_labs_lunatic_stunner.unchained_labs_lunatic_stunner_calcdocs import (
     create_calculated_data,
 )
 from allotropy.parsers.utils.calculated_data_documents.definition import (
@@ -175,6 +175,25 @@ def _create_measurement(
             ),
             "Acquisition filtering": well_plate_data.get(str, "acquisition filtering"),
         },
+        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,
+        wavelength_identifier=wavelength_column,
+        calc_docs_custom_info={
+            **{
+                item["column"]: well_plate_data.get(float, item["column"])
+                for item in CALCULATED_DATA_LOOKUP.get(wavelength_column, [])
+            },
+            **{
+                "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={
             "electronic_absorbance_reference_absorbance": background_absorbance,
             **well_plate_data.get_unread(
@@ -201,19 +220,6 @@ def _create_measurement(
                 },
             ),
         },
-        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,
-        wavelength_identifier=wavelength_column,
-        calc_docs_custom_info={
-            item["column"]: well_plate_data.get(float, item["column"])
-            for item in CALCULATED_DATA_LOOKUP.get(wavelength_column, [])
-        },
     )