| | |
- pippPeaks(filename, pasdPot, fromProtonColumnName, toProtonColumnName, fromHeavyColumnName=None, toHeavyColumnName=None, intensityColumnName='Intensity', idColumnName='PkID', verbose=True, name=None, tclOutput=False, simulation=None)
- Read Pipp format peak list 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
intensityColumnName - string label for the intensity column.
["Intensity"]
idColumnName - string label for the column providing an
reference label. [PkID]
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
- pippShifts(filename, verbose=True, tclOutput=False, simulation=None, segmentName=None)
- Read PIPP format chemical shifts. Not robustly tested.
|
