I guess the folks who write and maintain these programs will have more information. You might try looking at the actual source code since my grep is getting things out of context. But if it is in fact a particular reflection that is getting read wrong in this case, you might locate it by limiting resolution. If it works fine for resolution 2 -1 but gives the error for 99-2, then you try keep splitting the range until you isolate the reflection. Before that look in the header of the mtz file with mtzdump, where max and min values for each column are listed, and see if there is a value below -9e12.
eab
On 04/04/2016 06:20 PM, Keller, Jacob wrote:
> Any idea how to deal with this? It's strange, since all of the other files, which were generated almost identically, were fine. I could possibly get by without this one, but it'll be like a knocked-out tooth in my data smile...
>
> How does one get rid of some unknown "negative datum?"
>
> JPK
>
> -----Original Message-----
> From: Edward A. Berry [mailto:[log in to unmask]]
> Sent: Monday, April 04, 2016 6:16 PM
> To: Keller, Jacob; [log in to unmask]
> Subject: Re: [ccp4bb] CAD Error
>
>
>
> On 04/04/2016 05:18 PM, Keller, Jacob wrote:
>> Dear Crystallographers,
>>
>> I have CADed a number of files together in very parallel ways, but one of 13 gives me the error:
>>
>> CAD: *** Datum less than VRSET_MAGIC, it MUST be changed ***
>>
>> Does anyone know what this means?
>>
>> JPK
>>
> There may be a clue in here-
>
> grep VRSET_MAGIC $CCP4/src/*.f
> /raid/bin/ccp4-6.1.3/src/cad.f: + VRSET_MAGIC
> /raid/bin/ccp4-6.1.3/src/cad.f: VRSET_MAGIC = -9.0E+12
> /raid/bin/ccp4-6.1.3/src/cad.f: IF (RNGMTZ(1,I) .LE. VRSET_MAGIC) CALL CCPERR(1,
> /raid/bin/ccp4-6.1.3/src/cad.f: + ' *** Datum less than VRSET_MAGIC, it MUST be changed ***')
> /raid/bin/ccp4-6.1.3/src/cad.f: RECOUT(JDO170) = VRSET_MAGIC
> /raid/bin/ccp4-6.1.3/src/cad.f: RECOUT(JDO370) = VRSET_MAGIC
> /raid/bin/ccp4-6.1.3/src/cad.f: IF (RECWORK(JDO390,JDO380) .GT. VRSET_MAGIC)
> /raid/bin/ccp4-6.1.3/src/cad.f: IF( RECOUT(JDO420).GT.VRSET_MAGIC) RECSUM = RECSUM + 1
> /raid/bin/ccp4-6.1.3/src/cad.f:C---- Reset MNF from VRSET_MAGIC to VAL_MISSING to write out
> /raid/bin/ccp4-6.1.3/src/cad.f: CALL RESET_MAGIC(0,RECOUT,RECIN,NUM_COLS_OUT,VRSET_MAGIC,
> /raid/bin/ccp4-6.1.3/src/cad.f: CALL RESET_MAGIC(0,RECOUT,BDATA,NUM_COLS_OUT,VRSET_MAGIC,VALM)
> /
>
> It looks like you have a large negative datum that needs to be set to the missin-number flag value in order to proceed.
>
>>
>>
>> *******************************************
>> Jacob Pearson Keller, PhD
>> Looger Lab/HHMI Janelia Research Campus
>> 19700 Helix Dr, Ashburn, VA 20147
>> email: [log in to unmask]
>> *******************************************
>>
>
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