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"sphinxcontrib-towncrier (>=0.2.1a0)", "towncrier (>=23.6)"] test = ["covdefaults (>=2.3)", "coverage (>=7.2.7)", "coverage-enable-subprocess (>=1)", "flaky (>=3.7)", "packaging (>=23.1)", "pytest (>=7.4)", "pytest-env (>=0.8.2)", "pytest-freezer (>=0.4.8)", "pytest-mock (>=3.11.1)", "pytest-randomly (>=3.12)", "pytest-timeout (>=2.1)", "setuptools (>=68)", "time-machine (>=2.10)"] [[package]] @@ -3523,4 +3270,4 @@ testing = ["big-O", "jaraco.functools", "jaraco.itertools", "more-itertools", "p [metadata] lock-version = "2.0" python-versions = ">=3.8.0,<3.11.0" -content-hash = "7d18a90e30d5a0227f0fe3c9658df405fac79e2cbc993515addb53a48d52abbc" +content-hash = "8b8fff799603c037760578a6d90143064efc9d63d429f7f322d850525439a558" diff --git a/pyproject.toml b/pyproject.toml index 6299723..1558405 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -29,8 +29,7 @@ h5py = "^3.1.0" pymzml = "^2.5.0" pyteomics = "^4.3.3" lxml= '^4.5.2' -tables = "^3.6.1" -spectrum-fundamentals = ">=0.5.1,<0.6.0" +spectrum-fundamentals = ">=0.5.2,<0.6.0" alphatims = "^1.0.8" sortedcontainers = "^2.4.0" diff --git a/requirements.txt b/requirements.txt index dec0b01..6342d52 100644 --- a/requirements.txt +++ b/requirements.txt @@ -1,12 +1,10 @@ alphatims==1.0.8 ; python_version >= "3.8" and python_full_version < "3.11.0" -blosc2==2.0.0 ; python_version >= "3.8" and python_full_version < "3.11.0" click==8.1.7 ; python_version >= "3.8" and python_full_version < "3.11.0" colorama==0.4.6 ; python_version >= "3.8" and python_full_version < "3.11.0" and platform_system == "Windows" contourpy==1.1.1 ; python_version >= "3.8" and python_full_version < "3.11.0" cycler==0.12.1 ; python_version >= "3.8" and python_full_version < "3.11.0" -cython==3.0.10 ; python_version >= "3.8" and python_full_version < "3.11.0" fonttools==4.51.0 ; python_version >= "3.8" and python_full_version < "3.11.0" -h5py==3.10.0 ; python_version >= "3.8" and python_full_version < "3.11.0" +h5py==3.11.0 ; python_version >= "3.8" and python_full_version < "3.11.0" importlib-metadata==7.1.0 ; python_version >= "3.8" and python_version < "3.9" importlib-resources==6.4.0 ; python_version >= "3.8" and python_version < "3.10" joblib==1.4.0 ; python_version >= "3.8" and python_full_version < "3.11.0" @@ -17,31 +15,27 @@ markdown-it-py==3.0.0 ; python_version >= "3.8" and python_full_version < "3.11. matplotlib==3.7.5 ; python_version >= "3.8" and python_full_version < "3.11.0" mdurl==0.1.2 ; python_version >= "3.8" and python_full_version < "3.11.0" moepy==1.1.4 ; python_full_version >= "3.8.0" and python_full_version < "3.11.0" -msgpack==1.0.8 ; python_version >= "3.8" and python_full_version < "3.11.0" numba==0.58.1 ; python_version >= "3.8" and python_full_version < "3.11.0" -numexpr==2.8.6 ; python_version >= "3.8" and python_full_version < "3.11.0" numpy==1.24.4 ; python_version >= "3.8" and python_full_version < "3.11.0" packaging==24.0 ; python_version >= "3.8" and python_full_version < "3.11.0" pandas==1.5.3 ; python_version >= "3.8" and python_full_version < "3.11.0" pillow==10.3.0 ; python_version >= "3.8" and python_full_version < "3.11.0" psutil==5.9.8 ; python_version >= "3.8" and python_full_version < "3.11.0" -py-cpuinfo==9.0.0 ; python_version >= "3.8" and python_full_version < "3.11.0" pygments==2.17.2 ; python_full_version >= "3.8.0" and python_full_version < "3.11.0" -pymzml==2.5.6 ; python_full_version >= "3.8.0" and python_full_version < "3.11.0" +pymzml==2.5.9 ; python_full_version >= "3.8.0" and python_full_version < "3.11.0" pyparsing==3.1.2 ; python_version >= "3.8" and python_full_version < "3.11.0" -pyteomics==4.7.1 ; python_full_version >= "3.8.0" and python_full_version < "3.11.0" +pyteomics==4.7.2 ; python_full_version >= "3.8.0" and python_full_version < "3.11.0" python-dateutil==2.9.0.post0 ; python_version >= "3.8" and python_full_version < "3.11.0" pytz==2024.1 ; python_version >= "3.8" and python_full_version < "3.11.0" pyyaml==6.0.1 ; python_full_version >= "3.8.0" and python_full_version < "3.11.0" pyzstd==0.15.10 ; python_version >= "3.8" and python_full_version < "3.11.0" -regex==2023.12.25 ; python_full_version >= "3.8.0" and python_full_version < "3.11.0" +regex==2024.4.16 ; python_full_version >= "3.8.0" and python_full_version < "3.11.0" rich==13.7.1 ; python_full_version >= "3.8.0" and python_full_version < "3.11.0" scikit-learn==1.3.2 ; python_version >= "3.8" and python_full_version < "3.11.0" scipy==1.10.1 ; python_version >= "3.8" and python_full_version < "3.11.0" six==1.16.0 ; python_version >= "3.8" and python_full_version < "3.11.0" sortedcontainers==2.4.0 ; python_full_version >= "3.8.0" and python_full_version < "3.11.0" -spectrum-fundamentals==0.5.0 ; python_full_version >= "3.8.0" and python_full_version < "3.11.0" -tables==3.8.0 ; python_version >= "3.8" and python_full_version < "3.11.0" +spectrum-fundamentals==0.5.2 ; python_full_version >= "3.8.0" and python_full_version < "3.11.0" threadpoolctl==3.4.0 ; python_version >= "3.8" and python_full_version < "3.11.0" tqdm==4.66.2 ; python_version >= "3.8" and python_full_version < "3.11.0" typing-extensions==4.11.0 ; python_version >= "3.8" and python_version < "3.9" diff --git a/spectrum_io/spectral_library/dlib.py b/spectrum_io/spectral_library/dlib.py index fe30db0..3abf10d 100644 --- a/spectrum_io/spectral_library/dlib.py +++ b/spectrum_io/spectral_library/dlib.py @@ -1,7 +1,7 @@ import sqlite3 import zlib from pathlib import Path -from typing import List, Optional, Union +from typing import IO, Dict, Union import numpy as np import pandas as pd @@ -26,7 +26,16 @@ class DLib(SpectralLibrary): """Main to init a DLib obj.""" - def _calculate_masked_values(self, fragmentmz: List[np.ndarray], intensities: List[np.ndarray]): + def _initialize(self, out: Union[IO, sqlite3.Connection]): + if isinstance(out, IO): + raise TypeError("Not supported. Use msp/spectronaut if you want to write a text file.") + if self.mode == "w": + DLib._create_database(out) + + def _get_handle(self): + return sqlite3.connect(self.out_path) + + def _calculate_masked_values(self, fragmentmz: np.ndarray, intensities: np.ndarray): """ Internal function that masks, filters, byte encodes, swaps and compresses fragmentmz \ and intensities. @@ -44,9 +53,10 @@ def _calculate_masked_values(self, fragmentmz: List[np.ndarray], intensities: Li i_bytes_list = [] mz_lengths = [] i_lengths = [] - for mz, i in zip(fragmentmz, intensities): + + full_mask = self._fragment_filter_passed(fragmentmz, intensities) + for mz, i, mask in zip(fragmentmz, intensities, np.array(full_mask)): # mask to only existing peaks - mask = i >= self.min_intensity_threshold sort_index = np.argsort(mz[mask]) masked_mz_ordered = mz[mask][sort_index] masked_i_ordered = i[mask][sort_index] @@ -59,50 +69,54 @@ def _calculate_masked_values(self, fragmentmz: List[np.ndarray], intensities: Li bytes_mz = bytes(masked_mz_ordered) bytes_i = bytes(masked_i_ordered) mz_bytes_list.append(zlib.compress(bytes_mz)) - i_bytes_list.append(zlib.compress(bytes(bytes_i))) + i_bytes_list.append(zlib.compress(bytes_i)) mz_lengths.append(len(bytes_mz)) i_lengths.append(len(bytes_i)) return mz_bytes_list, i_bytes_list, mz_lengths, i_lengths @staticmethod - def create_database(path: Union[str, Path]): + def _create_database(conn: sqlite3.Connection): """ Creates the database file with prefab tables entries, peptidetoprotein (p2p) and metadata, according to the \ dlib specification. - :param path: specifies the path of the created database file + :param conn: specifies the path of the created database file """ sql_create_entries = """ - CREATE TABLE entries - ( PrecursorMz double not null, - PrecursorCharge int not null, - PeptideModSeq string not null, - PeptideSeq string not null, - Copies int not null, - RTInSeconds double not null, - Score double not null, - MassEncodedLength int not null, - MassArray blob not null, - IntensityEncodedLength int not null, - IntensityArray blob not null, - CorrelationEncodedLength int, - CorrelationArray blob, - RTInSecondsStart double, - RTInSecondsStop double, - MedianChromatogramEncodedLength int, - MedianChromatogramArray blob, - SourceFile string not null + CREATE TABLE IF NOT EXISTS entries + ( + PrecursorMz REAL NOT NULL, + PrecursorCharge INTEGER NOT NULL, + PeptideModSeq TEXT NOT NULL, + PeptideSeq TEXT NOT NULL, + Copies INTEGER NOT NULL DEFAULT 1, + RTInSeconds REAL NUT NULL, + Score REAL NOT NULL DEFAULT 0, + MassEncodedLength INTEGER NOT NULL, + MassArray BLOB NOT NULL, + IntensityEncodedLength INTEGER NOT NULL, + IntensityArray BLOB NOT NULL, + CorrelationEncodedLength INTEGER, + CorrelationArray BLOB, + RTInSecondsStart REAL, + RTInSecondsStop REAL, + MedianChromatogramEncodedLength INTEGER, + MedianChromatogramArray BLOB, + SourceFile TEXT NOT NULL DEFAULT 'Oktoberfest' ) """ sql_create_p2p = """ - CREATE TABLE peptidetoprotein - (PeptideSeq string not null, isDecoy boolean, ProteinAccession string not null) + CREATE TABLE IF NOT EXISTS peptidetoprotein + ( + PeptideSeq TEXT NOT NULL, + isDecoy BOOL DEFAULT FALSE, + ProteinAccession TEXT NOT NULL DEFAULT 'UNKNOWN' + ) """ sql_create_meta = """ - CREATE TABLE metadata (Key string not null, Value string not null) + CREATE TABLE IF NOT EXISTS metadata (Key string not null, Value string not null) """ sql_insert_meta = "INSERT INTO metadata VALUES (?,?)" - conn = sqlite3.connect(path) c = conn.cursor() c.execute(sql_create_entries) c.execute(sql_create_p2p) @@ -111,34 +125,38 @@ def create_database(path: Union[str, Path]): c.execute(sql_insert_meta, ["staleProteinMapping", "true"]) conn.commit() - def write(self): - """Writes the entries ad p2p table to file.""" - self._write_entries(index=False, if_exists="append", method="multi", chunksize=self.chunksize) - self._write_p2p(index=False, if_exists="append", method="multi", chunksize=self.chunksize) + def _write(self, out: Union[IO, sqlite3.Connection], data: Dict[str, np.ndarray], metadata: pd.DataFrame): + if isinstance(out, IO): + raise TypeError("Not supported. Use msp/spectronaut if you want to write a text file.") + seqs = metadata["SEQUENCE"] + modseqs = metadata["MODIFIED_SEQUENCE"] + mass_mod_sequences = internal_to_mod_mass(modseqs) - def _write_entries(self, *args, **kwargs): - """ - Internal function to write the entries table. + p_charges = metadata["PRECURSOR_CHARGE"] + p_mzs = (metadata["MASS"] + (p_charges * PARTICLE_MASSES["PROTON"])) / p_charges + # ces = metadata["COLLISION_ENERGY"] - :param args: forwarded to pandas.to_sql - :param kwargs: forwarded to pandas.to_sql - """ - conn = sqlite3.connect(self.out_path) - self.entries.to_sql(name="entries", con=conn, *args, **kwargs) - conn.commit() + # prepare spectra + irts = data["irt"][:, 0] # should create a 1D view of the (n_peptides, 1) shaped array + f_mzss = data["mz"] + f_intss = data["intensities"] + # f_annotss = data["annotation"].astype("S", copy=False) - def _write_p2p(self, *args, **kwargs): - """ - Internal function to write the p2p table. + masked_values = self._calculate_masked_values(f_mzss, f_intss) - :param args: forwarded to pandas.to_sql - :param kwargs: forwarded to pandas.to_sql - """ - conn = sqlite3.connect(self.out_path) - self.p2p.to_sql(name="peptidetoprotein", con=conn, *args, **kwargs) - conn.commit() + data_list = [*masked_values, p_charges, mass_mod_sequences, seqs, irts, p_mzs] + entries = pd.DataFrame(dict(zip(DLIB_COL_NAMES, data_list))) + p2p = pd.DataFrame({"PeptideSeq": seqs}) + + out.execute("BEGIN") + + entries.to_sql(index=False, name="entries", con=out, if_exists="append", method="multi") + p2p.to_sql(index=False, name="peptidetoprotein", con=out, if_exists="append", method="multi") + + out.commit() + # conn.close() - def prepare_spectrum(self): + # def prepare_spectrum(self): """Converts grpc output and metadata dataframe into dlib format.""" # precursor_mz: Union[List[float], np.ndarray], # precursor_charges: Union[List[int], np.ndarray], @@ -147,37 +165,37 @@ def prepare_spectrum(self): # fragmentmz: List[np.ndarray], # intensities: List[np.ndarray], - intensities = self.grpc_output[list(self.grpc_output)[0]]["intensity"] - fragment_mz = self.grpc_output[list(self.grpc_output)[0]]["fragmentmz"] + # intensities = self.grpc_output[list(self.grpc_output)[0]]["intensity"] + # fragment_mz = self.grpc_output[list(self.grpc_output)[0]]["fragmentmz"] # annotation = self.grpc_output[list(self.grpc_output)[0]]["annotation"] - irt = self.grpc_output[list(self.grpc_output)[1]] - retention_times = irt.flatten() - modified_sequences = self.spectra_input["MODIFIED_SEQUENCE"] + # irt = self.grpc_output[list(self.grpc_output)[1]] + # retention_times = irt.flatten() + # modified_sequences = self.spectra_input["MODIFIED_SEQUENCE"] - precursor_charges = self.spectra_input["PRECURSOR_CHARGE"] - precursor_masses = self.spectra_input["MASS"] - precursor_mz = (precursor_masses + (precursor_charges * PARTICLE_MASSES["PROTON"])) / precursor_charges + # precursor_charges = self.spectra_input["PRECURSOR_CHARGE"] + # precursor_masses = self.spectra_input["MASS"] + # precursor_mz = (precursor_masses + (precursor_charges * PARTICLE_MASSES["PROTON"])) / precursor_charges - self.create_database(self.out_path) + # self.create_database(self.out_path) # gather all values for the entries table and create pandas DataFrame - masked_values = self._calculate_masked_values(fragment_mz, intensities) - mass_mod_sequences = internal_to_mod_mass(modified_sequences) - sequences = internal_without_mods(modified_sequences) - data_list = [*masked_values, precursor_charges, mass_mod_sequences, sequences, retention_times, precursor_mz] - self.entries = pd.DataFrame(dict(zip(DLIB_COL_NAMES, data_list))) + # masked_values = self._calculate_masked_values(fragment_mz, intensities) + # mass_mod_sequences = internal_to_mod_mass(modified_sequences) + # sequences = internal_without_mods(modified_sequences) + # data_list = [*masked_values, precursor_charges, mass_mod_sequences, sequences, retention_times, precursor_mz] + # self.entries = pd.DataFrame(dict(zip(DLIB_COL_NAMES, data_list))) # hardcoded entries that we currently not use. # Visit https://bitbucket.org/searleb/encyclopedia/wiki/EncyclopeDIA%20File%20Formats for dlib specs - self.entries["Copies"] = 1 # this is hardcorded for now and unused - self.entries["Score"] = 0 - self.entries["CorrelationEncodedLength"] = None - self.entries["CorrelationArray"] = None - self.entries["RTInSecondsStart"] = None - self.entries["RTInSecondsStop"] = None - self.entries["MedianChromatogramEncodedLength"] = None - self.entries["MedianChromatogramArray"] = None - self.entries["SourceFile"] = "Prosit" + # self.entries["Copies"] = 1 # this is hardcorded for now and unused + # self.entries["Score"] = 0 + # self.entries["CorrelationEncodedLength"] = None + # self.entries["CorrelationArray"] = None + # self.entries["RTInSecondsStart"] = None + # self.entries["RTInSecondsStop"] = None + # self.entries["MedianChromatogramEncodedLength"] = None + # self.entries["MedianChromatogramArray"] = None + # self.entries["SourceFile"] = "Prosit" # gather all values for the p2p table and create pandas DataFrame - self.p2p = pd.DataFrame({"PeptideSeq": sequences, "isDecoy": False, "ProteinAccession": "unknown"}) + # self.p2p = pd.DataFrame({"PeptideSeq": sequences, "isDecoy": False, "ProteinAccession": "unknown"}) diff --git a/spectrum_io/spectral_library/msp.py b/spectrum_io/spectral_library/msp.py index 632b2d8..caad423 100644 --- a/spectrum_io/spectral_library/msp.py +++ b/spectrum_io/spectral_library/msp.py @@ -1,4 +1,5 @@ -from typing import IO, Dict +from sqlite3 import Connection +from typing import IO, Dict, Union import numpy as np import pandas as pd @@ -16,8 +17,10 @@ def _assemble_fragment_string(f_mz: float, f_int: float, f_a: bytes): annot = f_a[:-2].decode() if f_a.endswith(b"1") else f_a.replace(b"+", b"^").decode() return f'{f_mz:.8f}\t{f_int:.4f}\t"{annot}/0.0ppm"\n' - def _write(self, out: IO, data: Dict[str, np.ndarray], metadata: pd.DataFrame): + def _write(self, out: Union[IO, Connection], data: Dict[str, np.ndarray], metadata: pd.DataFrame): # prepare metadata + if isinstance(out, Connection): + raise TypeError("Not supported. Use DLib if you want to write a database file.") stripped_peptides = metadata["SEQUENCE"] modss = internal_to_mod_names(metadata["MODIFIED_SEQUENCE"]) p_charges = metadata["PRECURSOR_CHARGE"] @@ -50,5 +53,5 @@ def _write(self, out: IO, data: Dict[str, np.ndarray], metadata: pd.DataFrame): lines.extend(fragment_list) out.writelines(lines) - def _write_header(self, out: IO): + def _initialize(self, out: Union[IO, Connection]): pass diff --git a/spectrum_io/spectral_library/spectral_library.py b/spectrum_io/spectral_library/spectral_library.py index 813df1e..1d8bbc9 100644 --- a/spectrum_io/spectral_library/spectral_library.py +++ b/spectrum_io/spectral_library/spectral_library.py @@ -2,6 +2,7 @@ from multiprocessing import Queue from multiprocessing.managers import ValueProxy from pathlib import Path +from sqlite3 import Connection from typing import IO, Dict, Optional, Union import numpy as np @@ -44,10 +45,13 @@ def write(self, *args, **kwargs): :param args: Positional arguments to be passed to the internal _write method. :param kwargs: Keyword arguments to be passed to the internal _write method. """ - with open(self.out_path, self.mode) as out: - self._write_header(out) + with self._get_handle() as out: + self._initialize(out) self._write(out, *args, **kwargs) + def _get_handle(self): + return open(self.out_path, self.mode) + def async_write(self, queue: Queue, progress: ValueProxy): """ Asynchronously write content to the output file from a queue. @@ -55,8 +59,8 @@ def async_write(self, queue: Queue, progress: ValueProxy): :param queue: A queue from which content will be retrieved for writing. :param progress: An integer value representing the progress of the writing process. """ - with open(self.out_path, self.mode) as out: - self._write_header(out) + with self._get_handle() as out: + self._initialize(out) while True: content = queue.get() if content is None: @@ -82,7 +86,7 @@ def _fragment_filter_passed( return (f_mz != -1) & (f_int >= self.min_intensity_threshold) @abstractmethod - def _write(self, out: IO, data: Dict[str, np.ndarray], metadata: pd.DataFrame): + def _write(self, out: Union[IO, Connection], data: Dict[str, np.ndarray], metadata: pd.DataFrame): """ Internal writer function. @@ -97,10 +101,5 @@ def _write(self, out: IO, data: Dict[str, np.ndarray], metadata: pd.DataFrame): pass @abstractmethod - def _write_header(self, out: IO): - pass - - @abstractmethod - def prepare_spectrum(self): - """Prepare spectrum.""" + def _initialize(self, out: Union[IO, Connection]): pass diff --git a/spectrum_io/spectral_library/spectronaut.py b/spectrum_io/spectral_library/spectronaut.py index 2af0fd3..d249acc 100644 --- a/spectrum_io/spectral_library/spectronaut.py +++ b/spectrum_io/spectral_library/spectronaut.py @@ -1,7 +1,8 @@ import os import re from itertools import chain, cycle -from typing import IO, Dict, Tuple +from sqlite3 import Connection +from typing import IO, Dict, Tuple, Union import numpy as np import pandas as pd @@ -25,8 +26,10 @@ def _assemble_fragment_string(f_int: float, f_mz: float, f_annot: bytes): f"{f_int:.4f},{f_mz:.8f},{m.group(2)},{m.group(1)},{m.group(3)},{m.group(4) if m.group(4) else 'noloss'}\n" ) - def _write(self, out: IO, data: Dict[str, np.ndarray], metadata: pd.DataFrame): + def _write(self, out: Union[IO, Connection], data: Dict[str, np.ndarray], metadata: pd.DataFrame): # prepare metadata + if isinstance(out, Connection): + raise TypeError("Not supported. Use DLib if you want to write a database file.") seqs = metadata["SEQUENCE"] modseqs = internal_to_spectronaut(metadata["MODIFIED_SEQUENCE"].apply(lambda x: "_" + x + "_")) p_charges = metadata["PRECURSOR_CHARGE"] @@ -49,7 +52,9 @@ def _write(self, out: IO, data: Dict[str, np.ndarray], metadata: pd.DataFrame): fragment_list = vec_assemble(f_ints[cond], f_mzs[cond], f_annots[cond]) out.writelines(chain.from_iterable(zip(cycle(line_start), fragment_list))) - def _write_header(self, out: IO): + def _initialize(self, out: Union[IO, Connection]): + if isinstance(out, Connection): + raise TypeError("Not supported. Use DLib if you want to write a database file.") if self.mode == "w": out.write( "ModifiedPeptide,LabeledPeptide,StrippedPeptide,PrecursorCharge,PrecursorMz,iRT,CollisionEnergy," diff --git a/tests/unit_tests/test_spectral_library.py b/tests/unit_tests/test_spectral_library.py index 2ca2ea4..7c90f1a 100644 --- a/tests/unit_tests/test_spectral_library.py +++ b/tests/unit_tests/test_spectral_library.py @@ -1,16 +1,17 @@ +import sqlite3 from pathlib import Path import numpy as np import pandas as pd import pytest -from spectrum_io.spectral_library import MSP, Spectronaut +from spectrum_io.spectral_library import MSP, DLib, Spectronaut class TestMSP: """Class to test msp.""" - def test_write(self, spectra_input, data, metadata): + def test_write(self, data, metadata): """Test write to file.""" out_file = Path(__file__).parent / "test.msp" msp_lib = MSP(out_file) @@ -43,7 +44,7 @@ def test_write(self, spectra_input, data, metadata): class TestSpectronaut: """Class to test msp.""" - def test_write(self, spectra_input, data, metadata): + def test_write(self, data, metadata): """Test write to file.""" out_file = Path(__file__).parent / "test.csv" msp_lib = Spectronaut(out_file) @@ -68,16 +69,61 @@ def test_write(self, spectra_input, data, metadata): out_file.unlink() -@pytest.fixture -def spectra_input(): - """Test spectra input.""" - spectra_input = pd.DataFrame() - spectra_input["MODIFIED_SEQUENCE_SPEC"] = ["AAACCCC", "AAACILK"] - spectra_input["MODIFIED_SEQUENCE"] = ["AAAC[UNIMOD:4]CC[UNIMOD:4]CKR", "AAACILKKR"] - spectra_input["MASS"] = [123.4, 3232.1] - spectra_input["COLLISION_ENERGY"] = [10.0, 20.0] - spectra_input["PRECURSOR_CHARGE"] = [1, 2] - return spectra_input +class TestDLib: + """Class to test DLib.""" + + def test_write(self, data, metadata): + """Test write to dlib library file.""" + out_file = Path(__file__).parent / "test.dlib" + dlib = DLib(out_file) + dlib.write(data, metadata) + con = sqlite3.connect(out_file) + df_entries = pd.read_sql_query("SELECT * from entries", con) + df_p2p = pd.read_sql_query("SELECT * from peptidetoprotein", con) + df_meta = pd.read_sql_query("SELECT * from metadata", con) + + con.close() + + df_expected_entries = pd.DataFrame( + { + "PrecursorMz": [124.407276467, 1617.057276467], + "PrecursorCharge": [1, 2], + "PeptideModSeq": ["AAAC[+57.021464]CC[+57.021464]CKR", "AAACILKKR"], + "PeptideSeq": ["AAACCCCKR", "AAACILKKR"], + "Copies": 1, + "RTInSeconds": [982.12, 382.12], + "Score": 0.0, + "MassEncodedLength": [16, 24], + "MassArray": [ + b"x\x9c\xb3\xbfl\x0c\x06\xf6/g\x82\xc0,\x003\x01\x07\x04", + b"x\x9c\xb3\xbfl\x0c\x06\xf67g\x82\xc0,\xfb\x07\x0c`\x00\x00rI\x08\x13", + ], + "IntensityEncodedLength": [8, 12], + "IntensityArray": [ + b"x\x9csZ\xc0\xc0\xe0\x08\xc4\x00\t\\\x01\xc4", + b"x\x9c\xb3=s\xe6\xacS\x01\x03\x83\x93\x07\x03\x03\x00!\xd9\x03\xdf", + ], + "CorrelationEncodedLength": None, + "CorrelationArray": None, + "RTInSecondsStart": None, + "RTInSecondsStop": None, + "MedianChromatogramEncodedLength": None, + "MedianChromatogramArray": None, + "SourceFile": "Oktoberfest", + } + ) + + df_expected_p2p = pd.DataFrame( + {"PeptideSeq": ["AAACCCCKR", "AAACILKKR"], "isDecoy": 0, "ProteinAccession": "UNKNOWN"} + ) + + df_expected_meta = pd.DataFrame({"Key": ["version", "staleProteinMapping"], "Value": ["0.1.14", "true"]}) + + pd.testing.assert_frame_equal(df_expected_p2p, df_p2p) + pd.testing.assert_frame_equal(df_expected_entries, df_entries) + pd.testing.assert_frame_equal(df_expected_meta, df_meta) + + out_file.unlink() @pytest.fixture