Add tests for get_ms2_spectra

tests/test_lib.py

@@ -0,0 +1,78 @@
+import pytest
+from ms2rescore_rs import get_precursor_info, get_ms2_spectra
+
+
+def test_get_precursor_info_mgf():
+    precursor = get_precursor_info("tests/data/test.mgf")["peptide1"]
+    assert precursor.mz == pytest.approx(475.137295, 0.0001)
+    assert precursor.charge == 2
+    assert precursor.intensity == 0
+    assert precursor.rt == pytest.approx(0.853, 0.001)
+    assert precursor.im == 42.42
+
+
+def test_get_precursor_info_mzml():
+    precursor = get_precursor_info("tests/data/test.mzML")["index=3"]
+    assert precursor.mz == pytest.approx(1007.8454316970522, 0.0001)
+    assert precursor.charge == 3
+    assert precursor.intensity == 0
+    assert precursor.rt == pytest.approx(40.01385810926034, 0.001)
+    assert precursor.im == 1.2507906843214256
+
+
+def test_get_precursor_info_bruker_tdf():
+    precursor = get_precursor_info("tests/data/dda_test.d")["2"]
+    assert precursor.mz == pytest.approx(502, 0.0001)
+    assert precursor.charge == 2
+    assert precursor.intensity == 10
+    assert precursor.rt == pytest.approx(0.4, 0.001)
+    assert precursor.im == 1.4989212513484358
+
+
+def test_get_precursor_info_bruker_minitdf():
+    precursor = get_precursor_info("tests/data/test.ms2")["3"]
+    assert precursor.mz == pytest.approx(502, 0.0001)
+    assert precursor.charge == 2
+    assert precursor.intensity == 0
+    assert precursor.rt == pytest.approx(0.3, 0.001)
+    assert precursor.im == 1.3
+
+
+def test_get_ms2_spectra_mgf():
+    spectra = get_ms2_spectra("tests/data/test.mgf")
+    assert len(spectra) == 1
+    spectrum = spectra[0]
+    assert spectrum.identifier == "peptide1"
+    assert spectrum.mz[0] == pytest.approx(72.04439, 0.0001)
+    assert spectrum.intensity[0] == pytest.approx(100.0, 0.0001)
+    assert spectrum.mz[-1] == pytest.approx(423.11802, 0.0001)
+    assert spectrum.intensity[-1] == pytest.approx(200.0, 0.0001)
+
+
+def test_get_ms2_spectra_mzml():
+    spectra = get_ms2_spectra("tests/data/test.mzML")
+    assert len(spectra) == 4
+    spectrum = spectra[0]
+    assert spectrum.identifier == "index=2"
+    assert spectrum.mz[0] == pytest.approx(113.69136810302734, 0.0001)
+    assert spectrum.intensity[0] == pytest.approx(14.0, 0.0001)
+    assert spectrum.mz[-1] == pytest.approx(1699.74951171875, 0.0001)
+    assert spectrum.intensity[-1] == pytest.approx(15.0, 0.0001)
+
+
+def test_get_ms2_spectra_bruker_tdf():
+    spectra = get_ms2_spectra("tests/data/dda_test.d")
+    assert len(spectra) == 3
+    spectrum = spectra[0]
+    assert spectrum.identifier == "0"
+    assert spectrum.mz[0] == pytest.approx(199.7633514404297, 0.0001)
+    assert spectrum.intensity[0] == pytest.approx(162.0, 0.0001)
+
+
+def test_get_ms2_spectra_bruker_minitdf():
+    spectra = get_ms2_spectra("tests/data/test.ms2")
+    assert len(spectra) == 3
+    spectrum = spectra[0]
+    assert spectrum.identifier == "1"
+    assert spectrum.mz[0] == pytest.approx(190.1070556640625, 0.0001)
+    assert spectrum.intensity[0] == pytest.approx(350.0, 0.0001)