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Ensure mode isn't same as monoisotopic
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tests/Python/test_iface.py

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -199,15 +199,15 @@ def test_heaviest_peak():
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def test_monoisotopic_peak():
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print("Checking monoisotopic peak...", end=" ")
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formula = "C10B10H10Sn1"
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formula = "C10B1000H10Sn1"
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iso = IsoSpecPy.Iso(formula=formula)
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monoisotopic_mass = iso.getMonoisotopicPeakMass()
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monoisotopic_lprob = iso.getMonoisotopicPeakLProb()
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iso_threshold = IsoSpecPy.IsoThreshold(0.0, formula=formula, get_confs=True)
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masses = list(iso_threshold.masses)
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probs = list(iso_threshold.probs)
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confs = list(iso_threshold.confs)
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monoisotopic_conf = ((10, 0), (0, 10), (10, 0), (0,0,0,0,0,0,0,1,0,0))
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monoisotopic_conf = ((10, 0), (0, 1000), (10, 0), (0,0,0,0,0,0,0,1,0,0))
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monoisotopic_peak_idx = confs.index(monoisotopic_conf)
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print(monoisotopic_mass, monoisotopic_lprob, end=" ")
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assert monoisotopic_mass == masses[monoisotopic_peak_idx]

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