diff --git a/daq/src/aaredaq/aaredb.py b/daq/src/aaredaq/aaredb.py index 91f03a9a..18178a6c 100644 --- a/daq/src/aaredaq/aaredb.py +++ b/daq/src/aaredaq/aaredb.py @@ -68,12 +68,11 @@ class AareWrapper: print(ret) def create_manual_sample( - self, - s: SampleShortInfo, - p: SessionStatus, - cellparameters: Optional[str] = None, - spacegroupnumber: Optional[int] = None, - + self, + s: SampleShortInfo, + p: SessionStatus, + cellparameters: Optional[str] = None, + spacegroupnumber: Optional[int] = None, ) -> Optional[object]: """ Insert a new manual sample into the database using a SampleShortInfo object. @@ -81,19 +80,25 @@ class AareWrapper: Args: s (SampleShortInfo): The sample info object to extract data from. p (SessionStatus): The session status object to extract data from. + cellparameters (Optional[str]): Unit cell parameters as a string. + spacegroupnumber (Optional[int]): Space group number. Returns: API response object or None if there was an error. """ from aareDBclient.models import ManualSampleCreate, DataCollectionParameters - data_collection_parameters = DataCollectionParameters( - cellparameters="76.79, 76.79, 37.8, 90.0, 90.0, 90.0", - spacegroupnumber=96 - ) + + data_collection_parameters = None + if cellparameters is not None and spacegroupnumber is not None: + data_collection_parameters = DataCollectionParameters( + cellparameters=cellparameters, + spacegroupnumber=spacegroupnumber + ) + manual_sample = ManualSampleCreate( pgroup=p.current_pgroup, sample_name=s.sample_name, - data_collection_parameters=data_collection_parameters, + data_collection_parameters=data_collection_parameters ) try: