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- sparkyPeaks(filename, noePot, fromProtonColumnName, toProtonColumnName, heightColumnName, fromHeavyatomColumnName=None, toHeavyatomColumnName=None, idColumnName=None, name=None, verbose=True, tclOutput=False)
- Read Sparky format into pasdPot.PASDPot
arguments:
filename - name of sparky file
pasdPot - a PASDPot instance
fromProtonColumnName - string label for from- Proton
toProtonColumnName - string label for to- Proton
fromHeavyatomColumnName - string label for from- heavyatom
toHeavyatomColumnName - string label for to- heavyatom
heightColumnName - string label for the height/intensity column.
Set this to None to use uniform heights.
idColumnName - string label for the column providing an
reference label. With a value of None, the
peaks are given integer ids, starting with 1.
name - prefix to use for peak names. In PASD,
these must be different for each peaklist.
verbose - whether to produce verbose output
tclOutput - If True, return a valid TCL list string
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