diff --git a/massdash/loaders/access/OSWDataAccess.py b/massdash/loaders/access/OSWDataAccess.py index 9094ce6b..3632cf86 100644 --- a/massdash/loaders/access/OSWDataAccess.py +++ b/massdash/loaders/access/OSWDataAccess.py @@ -340,7 +340,7 @@ def _getTransitionsFromPrecursorId(self, precursor_id:int) -> pd.DataFrame: ANNOTATION FROM TRANSITION_PRECURSOR_MAPPING INNER JOIN TRANSITION ON TRANSITION_PRECURSOR_MAPPING.TRANSITION_ID= TRANSITION.ID - WHERE TRANSITION.DETECTING = 1 and PRECURSOR_ID = {precursor_id} + WHERE TRANSITION.DETECTING = 1 and PRECURSOR_ID = {precursor_id} order by TRANSITION_ID ''' else: stmt = f''' @@ -348,7 +348,7 @@ def _getTransitionsFromPrecursorId(self, precursor_id:int) -> pd.DataFrame: TRANSITION.TYPE || TRANSITION.ORDINAL || '^' || TRANSITION.CHARGE AS ANNOTATION FROM TRANSITION_PRECURSOR_MAPPING INNER JOIN TRANSITION ON TRANSITION_PRECURSOR_MAPPING.TRANSITION_ID = TRANSITION.ID - WHERE TRANSITION.DETECTING = 1 and PRECURSOR_ID = {precursor_id} + WHERE TRANSITION.DETECTING = 1 and PRECURSOR_ID = {precursor_id} order by TRANSITION_ID ''' return pd.read_sql(stmt, self.conn) diff --git a/massdash/loaders/access/SqMassDataAccess.py b/massdash/loaders/access/SqMassDataAccess.py index c1fdc1f5..c2639144 100644 --- a/massdash/loaders/access/SqMassDataAccess.py +++ b/massdash/loaders/access/SqMassDataAccess.py @@ -85,11 +85,12 @@ def _getChromatogramsHelper(self, ids: List[str], labels: List[str]): return self._returnDataForChromatogram(data) def _getChromatogramsHelperFromNativeIds(self, native_ids: List[str]): - stmt ="SELECT CHROMATOGRAM_ID, COMPRESSION, DATA_TYPE, DATA FROM DATA INNER JOIN CHROMATOGRAM ON CHROMATOGRAM.ID = CHROMATOGRAM_ID WHERE NATIVE_ID IN (" + stmt ="SELECT NATIVE_ID, COMPRESSION, DATA_TYPE, DATA FROM DATA INNER JOIN CHROMATOGRAM ON CHROMATOGRAM.ID = CHROMATOGRAM_ID WHERE NATIVE_ID IN (" for myid in native_ids: stmt += str(myid) + "," stmt = stmt[:-1] stmt += ")" + stmt += " ORDER BY NATIVE_ID" data = [row for row in self.c.execute(stmt)] return self._returnDataForChromatogram(data) @@ -135,31 +136,6 @@ def getDataForChromatograms(self, ids: List[str], labels: List[str]) -> List[Chr return c - def getDataForChromatogram(self, myid: str, label: str) -> Chromatogram: - """ - Get data from a single chromatogram - - - compression is one of 0 = no, 1 = zlib, 2 = np-linear, 3 = np-slof, 4 = np-pic, 5 = np-linear + zlib, 6 = np-slof + zlib, 7 = np-pic + zlib - - data_type is one of 0 = mz, 1 = int, 2 = rt - - data contains the raw (blob) data for a single data array - """ - - data = [row for row in self.c.execute("SELECT CHROMATOGRAM_ID, COMPRESSION, DATA_TYPE, DATA FROM DATA WHERE CHROMATOGRAM_ID = %s" % myid )] - res = list(self._returnDataForChromatogram(data).values())[0] - return Chromatogram(res[0], res[1], label) - - def getDataForChromatogramFromNativeId(self, native_id): - """ - Get data from a single chromatogram - - - compression is one of 0 = no, 1 = zlib, 2 = np-linear, 3 = np-slof, 4 = np-pic, 5 = np-linear + zlib, 6 = np-slof + zlib, 7 = np-pic + zlib - - data_type is one of 0 = mz, 1 = int, 2 = rt - - data contains the raw (blob) data for a single data array - """ - - data = [row for row in self.c.execute("SELECT CHROMATOGRAM_ID, COMPRESSION, DATA_TYPE, DATA FROM DATA INNER JOIN CHROMATOGRAM ON CHROMATOGRAM.ID = CHROMATOGRAM_ID WHERE NATIVE_ID = %s" % native_id )] - return list(self._returnDataForChromatogram(data).values())[0] - def getDataForChromatogramsFromNativeIdsDf(self, native_ids: List[str], labels: List[str]) -> pd.DataFrame: ''' Get chromatogram data as a dataframe @@ -202,7 +178,7 @@ def getDataForChromatogramsFromNativeIds(self, native_ids: List, labels: List[st def _returnDataForChromatogram(self, data): # prepare result - chr_ids = set([chr_id for chr_id, compr, data_type, d in data] ) + chr_ids = [chr_id for chr_id, compr, data_type, d in data] res = OrderedDict() numpress_config = po.NumpressConfig() for i in chr_ids: diff --git a/test/loaders/__snapshots__/test_SqMassLoader.ambr b/test/loaders/__snapshots__/test_SqMassLoader.ambr index 7876d9ac..fc57ec08 100644 --- a/test/loaders/__snapshots__/test_SqMassLoader.ambr +++ b/test/loaders/__snapshots__/test_SqMassLoader.ambr @@ -946,50 +946,50 @@ 2267.1, 2270.5, 2273.9, 2277.3, 2280.7, 2284.2, 2287.6, 2291. , 2294.4, 2297.8, 2301.2, 2304.6, 2308.1, 2311.5, 2314.9, 2318.3, 2321.7, 2325.1, 2328.5, 2332. , 2335.4, 2338.8, 2342.2, 2345.6]), - intensity=array([7.17846900e-02, 4.12983656e-01, 5.02746463e-01, 1.07738227e-01, - 5.02746463e-01, 9.69507098e-01, 6.10506356e-01, 1.11313546e+00, - 1.09521878e+00, 1.16704106e+00, 1.77223861e+00, 7.54144251e-01, - 4.48925704e-01, 4.66821760e-01, 6.10506356e-01, 5.74573219e-01, - 8.25898051e-01, 5.02746463e-01, 7.72033930e-01, 4.66821760e-01, - 4.66821760e-01, 4.84833479e-01, 4.30943370e-01, 2.51352280e-01, - 8.61877143e-01, 7.17846900e-02, 6.46441579e-01, 5.56577027e-01, - 1.97494343e-01, 1.79531634e-01, 3.59094948e-01, 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1.70288491e+00, - 1.99700737e+00, 2.31038237e+00, 2.20421576e+00, 2.60040092e+00, - 3.46000504e+00, 4.87952518e+00, 4.57041311e+00, 3.46156430e+00, - 9.98482943e-01, 1.00811160e+00, 1.55028605e+00, 1.48494565e+00, - 1.24244761e+00, 1.49844611e+00, 1.35142267e+00, 2.14429975e+00, - 1.37579596e+00, 1.70832300e+00, 1.97534776e+00, 1.90165162e+00, - 1.26687956e+00, 1.03531945e+00, 8.88126493e-01, 8.30929756e-01]), - label='y8/0.01', - ), - ]), - ), - }) - ''' -# --- -# name: test_loadTransitionGroups[combined-INVALID-0-None] - 'None' -# --- -# name: test_loadTransitionGroups[openswath-AGAANIVPNSTGAAK-3-None] - ''' - TransitionGroupCollection({ - 'test_raw_1': TransitionGroup( - precursorData=list([ + ]), + ), + }) + ''' +# --- +# name: test_loadTransitionGroups[combined-INVALID-0-None] + 'None' +# --- +# name: test_loadTransitionGroups[openswath-AGAANIVPNSTGAAK-3-None] + ''' + TransitionGroupCollection({ + 'test_raw_1': TransitionGroup( + precursorData=list([ Chromatogram( 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a/test/loaders/__snapshots__/test_SqMassLoader/test_loadTransitionGroupsDf[combined-AGAANIVPNSTGAAK-3].hdf and b/test/loaders/__snapshots__/test_SqMassLoader/test_loadTransitionGroupsDf[combined-AGAANIVPNSTGAAK-3].hdf differ diff --git a/test/loaders/__snapshots__/test_SqMassLoader/test_loadTransitionGroupsDf[openswath-AGAANIVPNSTGAAK-3].hdf b/test/loaders/__snapshots__/test_SqMassLoader/test_loadTransitionGroupsDf[openswath-AGAANIVPNSTGAAK-3].hdf index dba97853..77e9d1fe 100644 Binary files a/test/loaders/__snapshots__/test_SqMassLoader/test_loadTransitionGroupsDf[openswath-AGAANIVPNSTGAAK-3].hdf and b/test/loaders/__snapshots__/test_SqMassLoader/test_loadTransitionGroupsDf[openswath-AGAANIVPNSTGAAK-3].hdf differ diff --git a/test/loaders/access/__snapshots__/test_SqMassDataAccess/test_getDataForChromatogram.hdf b/test/loaders/access/__snapshots__/test_SqMassDataAccess/test_getDataForChromatogram.hdf deleted file mode 100644 index b24cb422..00000000 Binary files a/test/loaders/access/__snapshots__/test_SqMassDataAccess/test_getDataForChromatogram.hdf and /dev/null differ diff --git a/test/loaders/access/__snapshots__/test_SqMassDataAccess/test_getDataForChromatogramFromNativeId.hdf b/test/loaders/access/__snapshots__/test_SqMassDataAccess/test_getDataForChromatogramFromNativeId.hdf deleted file mode 100644 index 442cde7f..00000000 Binary files a/test/loaders/access/__snapshots__/test_SqMassDataAccess/test_getDataForChromatogramFromNativeId.hdf and /dev/null differ diff --git a/test/loaders/access/__snapshots__/test_SqMassDataAccess/test_getDataForChromatogramsFromNativeIds.hdf b/test/loaders/access/__snapshots__/test_SqMassDataAccess/test_getDataForChromatogramsFromNativeIds.hdf index e038e10e..4f4787a4 100644 Binary files a/test/loaders/access/__snapshots__/test_SqMassDataAccess/test_getDataForChromatogramsFromNativeIds.hdf and b/test/loaders/access/__snapshots__/test_SqMassDataAccess/test_getDataForChromatogramsFromNativeIds.hdf differ diff --git a/test/loaders/access/__snapshots__/test_SqMassDataAccess/test_getDataForChromatogramsFromNativeIdsDf.hdf b/test/loaders/access/__snapshots__/test_SqMassDataAccess/test_getDataForChromatogramsFromNativeIdsDf.hdf index e038e10e..4f4787a4 100644 Binary files a/test/loaders/access/__snapshots__/test_SqMassDataAccess/test_getDataForChromatogramsFromNativeIdsDf.hdf and b/test/loaders/access/__snapshots__/test_SqMassDataAccess/test_getDataForChromatogramsFromNativeIdsDf.hdf differ diff --git a/test/loaders/access/test_SqMassDataAccess.py b/test/loaders/access/test_SqMassDataAccess.py index 04d5c6ec..7d718e58 100644 --- a/test/loaders/access/test_SqMassDataAccess.py +++ b/test/loaders/access/test_SqMassDataAccess.py @@ -40,18 +40,6 @@ def test_getDataForChromatograms(mass_data_access, snapshot_pandas): data_out = pd.concat([d.toPandasDf() for d in data]) assert snapshot_pandas == data_out -def test_getDataForChromatogram(mass_data_access, snapshot_pandas): - myid = 424 - data = mass_data_access.getDataForChromatogram(myid, "y4^1") - data_out = data.toPandasDf() - assert snapshot_pandas == data_out - -def test_getDataForChromatogramFromNativeId(mass_data_access, snapshot_pandas): - native_id = 992928 - data = mass_data_access.getDataForChromatogramFromNativeId(native_id) - data_out = pd.DataFrame(data) - assert snapshot_pandas == data_out - def test_getDataForChromatogramsFromNativeIds(mass_data_access, snapshot_pandas): native_ids = [180, 181, 182, 183, 183, 185] labels = ["y4^1", "y3^1", "y6^1", "y7^1", "y7^1", "y8^1"]