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self.consolidate = consolidate
self.groupmethod = groupmethod
self.keepall = keepall
self.npeaks = npeaks
self.resolution = resolution
self.threshold = threshold
self.save = save # todo reimplement and detail in docstring
if precalculated is not None: # if precalculated values were provided, pull and set to prevent recalculation
self._comp = precalculated['composition']
self._spectrum_raw = precalculated['spectrum']
self.bar_isotope_pattern = precalculated['barip']
self._raw = precalculated['rawip']
self._gausip = precalculated['gausip']
Molecule.__init__(
self,
string,
charge,
verbose=verbose,
)
if save is True:
self.save_to_jcamp()