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53 docs init pattern #66

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17 changes: 9 additions & 8 deletions alpharaw/ms_data_base.py
Original file line number Diff line number Diff line change
Expand Up @@ -7,13 +7,6 @@
class MSData_Base:
"""
The base data structure for MS RAW Data, other MSData loaders inherit this class.

Parameters
----------
centroided : bool, optional
If centroiding the peak data, by default True
save_as_hdf : bool, optional
If automatically save the data into HDF5 format, by default False
"""

column_dtypes = {
Expand Down Expand Up @@ -76,6 +69,14 @@ class MSData_Base:
"""

def __init__(self, centroided: bool = True, save_as_hdf: bool = False, **kwargs):
"""
Parameters
----------
centroided : bool, optional
If peaks will be centroided after loading, by default True
save_as_hdf : bool, optional
If automatically save the data into HDF5 format, by default False
"""
# A spectrum contains peaks
self.spectrum_df: pd.DataFrame = pd.DataFrame()
# A peak contains mz, intensity, and ...
Expand Down Expand Up @@ -478,7 +479,7 @@ def get_reader(
ms_file_type : str
AlphaRaw supported MS file types.
centroided : bool, optional
If centroiding the data, by default True.
If peaks will be centroided after loading, by default True.

Returns
-------
Expand Down
33 changes: 17 additions & 16 deletions alpharaw/thermo.py
Original file line number Diff line number Diff line change
Expand Up @@ -54,22 +54,6 @@ class ThermoRawData(MSData_Base):
Loading Thermo Raw data as MSData_Base data structure.
This class is registered "thermo" and "thermo_raw" in
:obj:`alpharaw.ms_data_base.ms_reader_provider`.

Parameters
----------
centroided : bool, optional
If peaks will be centroided after loading. By defaults True.
process_count : int, optional
Number of processes to load RAW data, by default 10.
mp_batch_size : int, optional
Number of spectra to load in each batch, by default 5000.
save_as_hdf : bool, optional
Automatically save hdf after load raw data, by default False.
dda : bool, optional
Is DDA data, by default False.
auxiliary_items : list, optional
Additional spectrum items, candidates are in :data:`auxiliary_item_dtypes`.
By default [].
"""

def __init__(
Expand All @@ -82,6 +66,23 @@ def __init__(
auxiliary_items: list = [],
**kwargs,
):
"""
Parameters
----------
centroided : bool, optional
If peaks will be centroided after loading. By defaults True.
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process_count : int, optional
Number of processes to load RAW data, by default 10.
mp_batch_size : int, optional
Number of spectra to load in each batch, by default 5000.
save_as_hdf : bool, optional
Automatically save hdf after load raw data, by default False.
dda : bool, optional
Is DDA data, by default False.
auxiliary_items : list, optional
Additional spectrum items, candidates are in :data:`auxiliary_item_dtypes`.
By default [].
"""
super().__init__(centroided, save_as_hdf=save_as_hdf, **kwargs)
self.file_type = "thermo"
self.process_count = process_count
Expand Down
46 changes: 28 additions & 18 deletions alpharaw/wrappers/alphatims_wrapper.py
Original file line number Diff line number Diff line change
Expand Up @@ -8,7 +8,7 @@

class AlphaTimsReader(MSData_Base):
"""
> TimsTOF data are too large, do not use this class
TimsTOF data are too large, do not use this class
"""

def import_raw(self, burker_d_folder: str):
Expand Down Expand Up @@ -43,32 +43,42 @@ def import_raw(self, burker_d_folder: str):


class AlphaTimsWrapper(TimsTOF):
"""Create a AlphaTims object that contains
"""Create a AlphaTims object containing
all data in-memory (or memory mapping).

Parameters
----------
msdata : MSData_Base
The AlphaRaw data object.

dda : bool
If DDA, precursor indices will be equal to scan numbers.
If not DDA (i.e. DIA), precursor indices will be equal to the
scan number within a DIA cycle.

slice_as_dataframe : bool
If True, slicing returns a pd.DataFrame by default.
If False, slicing provides a np.int64[:] with raw indices.
This value can also be modified after creation.
Default is True.
Attribute
---------
slice_as_dataframe
Attribute from AlphaTims.
If True, AlphaTims slicing returns a pd.DataFrame by default.
If False, AlphaTims slicing provides a np.int64[:] with raw indices.
The value can be modified on-the-fly.
"""

def __init__(self, msdata: MSData_Base, dda: bool, slice_as_dataframe: bool = True):
"""
Parameters
----------
msdata : MSData_Base
The AlphaRaw data object.

dda : bool
If DDA, precursor indices will be equal to scan numbers.
If not DDA (i.e. DIA), precursor indices will be equal to the
scan number within a DIA cycle.

slice_as_dataframe : bool
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If True, slicing returns a pd.DataFrame by default.
If False, slicing provides a np.int64[:] with raw indices.
Default is True.
"""
self._use_calibrated_mz_values_as_default = False
self._import_alpharaw_object(msdata, dda)
self.thermo_raw_file_name = msdata.raw_file_path
self.bruker_d_folder_name = self.thermo_raw_file_name
self.slice_as_dataframe = slice_as_dataframe
self.slice_as_dataframe = (
slice_as_dataframe # This value can be modified after creation.
)
# Precompile
self[0, "raw"]

Expand Down
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