11-14-2019, 01:10 PM
Dear all,
I tried the macro ImportBmrbCsi.py after v3.0.0 with updates (in MacOS Mojave), but there is an error with the chosen NMR-STAR v3.1: (BMRB 25501). The file examples run well but only created a chemical shift list and a new NmrChain. There is no add peaks in the spectra.
Many thanks,
Micael Silva
Error:
Traceback (most recent call last):
File "/Applications/CcpNmrLauncher.app/Contents/Resources/ccpnmr3.0.0/src/python/ccpn/macros/ImportBmrbCsl.py", line 175, in _okButton
_importAndCreateV3Objs(bmrbFile)
File "/Applications/CcpNmrLauncher.app/Contents/Resources/ccpnmr3.0.0/src/python/ccpn/macros/ImportBmrbCsl.py", line 141, in _importAndCreateV3Objs
makeCSLfromDF(df)
File "/Applications/CcpNmrLauncher.app/Contents/Resources/ccpnmr3.0.0/src/python/ccpn/macros/ImportBmrbCsl.py", line 134, in makeCSLfromDF
cs.valueError = float(row[Val_err])
ValueError: could not convert string to float: '.'
INFO : project.newChemicalShiftList(name=None, unit='ppm', autoUpdate=True, isSimulated=False, comment=None) (Logging._info:109)
INFO : projectfetchNmrChain(shortName=None) (Logging._info:109)
INFO : get('NC:@3').fetchNmrResidue(sequenceCode='1', residueType='MET') (Logging._info:109)
INFO : get('NR:@3.1.MET').newNmrAtom(name='C', isotopeCode=None, comment=None) (Logging._info:109)
INFO : get('CL:chemicalshiftlist_2').newChemicalShift(value=173.424, nmrAtom='NA:@3.1.MET.C', valueError=0.0, figureOfMerit=1.0, comment=None) (Logging._info:109)
I tried the macro ImportBmrbCsi.py after v3.0.0 with updates (in MacOS Mojave), but there is an error with the chosen NMR-STAR v3.1: (BMRB 25501). The file examples run well but only created a chemical shift list and a new NmrChain. There is no add peaks in the spectra.
Many thanks,
Micael Silva
Error:
Traceback (most recent call last):
File "/Applications/CcpNmrLauncher.app/Contents/Resources/ccpnmr3.0.0/src/python/ccpn/macros/ImportBmrbCsl.py", line 175, in _okButton
_importAndCreateV3Objs(bmrbFile)
File "/Applications/CcpNmrLauncher.app/Contents/Resources/ccpnmr3.0.0/src/python/ccpn/macros/ImportBmrbCsl.py", line 141, in _importAndCreateV3Objs
makeCSLfromDF(df)
File "/Applications/CcpNmrLauncher.app/Contents/Resources/ccpnmr3.0.0/src/python/ccpn/macros/ImportBmrbCsl.py", line 134, in makeCSLfromDF
cs.valueError = float(row[Val_err])
ValueError: could not convert string to float: '.'
INFO : project.newChemicalShiftList(name=None, unit='ppm', autoUpdate=True, isSimulated=False, comment=None) (Logging._info:109)
INFO : projectfetchNmrChain(shortName=None) (Logging._info:109)
INFO : get('NC:@3').fetchNmrResidue(sequenceCode='1', residueType='MET') (Logging._info:109)
INFO : get('NR:@3.1.MET').newNmrAtom(name='C', isotopeCode=None, comment=None) (Logging._info:109)
INFO : get('CL:chemicalshiftlist_2').newChemicalShift(value=173.424, nmrAtom='NA:@3.1.MET.C', valueError=0.0, figureOfMerit=1.0, comment=None) (Logging._info:109)