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Fix Kendrick base consistency between MSPeak and MolecularFormula #28

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Fix Kendrick base consistency between MSPeak and MolecularFormula #28

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4 changes: 3 additions & 1 deletion corems/molecular_formula/factory/MolecularFormulaFactory.py
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Original file line number Diff line number Diff line change
Expand Up @@ -136,7 +136,9 @@ def __init__(
self._mspeak_parent._ms_parent.mspeaks_settings.kendrick_base
)
else:
kendrick_dict_base = {"C": 1, "H": 2}
from corems.encapsulation.factory.parameters import MSParameters

kendrick_dict_base = MSParameters.ms_peak.kendrick_base
self._kmd, self._kendrick_mass, self._nominal_km = self._calc_kmd(
kendrick_dict_base
)
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4 changes: 4 additions & 0 deletions corems/ms_peak/factory/MSPeakClasses.py
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Original file line number Diff line number Diff line change
Expand Up @@ -139,6 +139,10 @@ def change_kendrick_base(self, kendrick_dict_base):
kendrick_dict_base
)

# Also update all associated molecular formulas
for mf in self.molecular_formulas:
mf._kmd, mf._kendrick_mass, mf._nominal_km = mf._calc_kmd(kendrick_dict_base)

def add_molecular_formula(self, molecular_formula_obj):
"""Adds a molecular formula to the peak.
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