That's good, but it sounds like perhaps those last three lines are not
mandatory in XEASY files, which is a pain. I could assume that if the
lines are not there then the isotopes are all 1H, but since that is almost
certainly wrong perhaps it is best just to have the conversion script fall
over like it did and then tell people to add the relevant information into
the param file.
Wayne
On Mon, 26 Mar 2012, Wälti Marielle wrote:
> Thanks a lot!!!
>
> Yes, exactly the last three lines were missing. Now it worked. Thats really amazing!
>
> Thanks again,
> Marielle
>
>
> On Mar 26, 2012, at 2:18 PM, Wayne Boucher wrote:
>
>> Does your XEASY param file look like:
>>
>> Version ....................... 1
>> Number of dimensions .......... 3
>> 16 or 8 bit file type ......... 16
>> Spectrometer frequency in w1 .. 125.7578
>> Spectrometer frequency in w2 .. 50.6777
>> Spectrometer frequency in w3 .. 500.1300
>> Spectral sweep width in w1 .... 30.0017
>> Spectral sweep width in w2 .... 13.0021
>> Spectral sweep width in w3 .... 6.4918
>> Maximum chemical shift in w1 .. 134.0009
>> Maximum chemical shift in w2 .. 180.0010
>> Maximum chemical shift in w3 .. 11.1898
>> Size of spectrum in w1 ........ 128
>> Size of spectrum in w2 ........ 256
>> Size of spectrum in w3 ........ 512
>> Submatrix size in w1 .......... 32
>> Submatrix size in w2 .......... 32
>> Submatrix size in w3 .......... 64
>> Permutation for w1 ............ 3
>> Permutation for w2 ............ 2
>> Permutation for w3 ............ 1
>> Folding in w1 ................. RSH
>> Folding in w2 ................. RSH
>> Folding in w3 ................. RSH
>> Type of spectrum .............. HNCO
>> Identifier for dimension w1 ... N15
>> Identifier for dimension w2 ... N15
>> Identifier for dimension w3 ... H1
>>
>> That is the kind of file I was assuming XEASY parameter files looked like, but it was from a sample of only a couple. Does your file not have the equivalent of the last three lines?
>>
>> Wayne
>>
>> On Mon, 26 Mar 2012, Marielle Waelti wrote:
>>
>>> Hello Wayne,
>>>
>>> Thanks a lot for you quick answer. But somehow it still does not work. I get always the following error message:
>>> KeyError: 'Identifier for dimension w1'
>>>
>>> Do you have any idea what this could mean??
>>>
>>> Thanks,
>>> Marielle
>>>
>>> The whole text:
>>> Model read finished. Duration 0.745584964752
>>> Model validity check skipped
>>> Traceback (most recent call last):
>>> File "/Applications/ccpnmr/ccpnmr2.2/python/ccp/format/spectra/params/XeasyData.py", line 127, in <module>
>>> convertXeasyToAzara(xeasyParamFile, azaraDataFile, azaraParFile)
>>> File "/Applications/ccpnmr/ccpnmr2.2/python/ccp/format/spectra/params/XeasyData.py", line 89, in convertXeasyToAzara
>>> xeasyParams = XeasyParams(xeasyParamFile)
>>> File "/Applications/ccpnmr/ccpnmr2.2/python/ccp/format/spectra/params/XeasyParams.py", line 73, in __init__
>>> ExternalParams.__init__(self, **kw)
>>> File "/Applications/ccpnmr/ccpnmr2.2/python/ccp/format/spectra/params/ExternalParams.py", line 103, in __init__
>>> self.makeNewParams()
>>> File "/Applications/ccpnmr/ccpnmr2.2/python/ccp/format/spectra/params/ExternalParams.py", line 170, in makeNewParams
>>> self.parseFile()
>>> File "/Applications/ccpnmr/ccpnmr2.2/python/ccp/format/spectra/params/XeasyParams.py", line 116, in parseFile
>>> nuc = dd[XeasyParamDict['nuc']+ss]
>>> KeyError: 'Identifier for dimension w1'
>>>
>
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