Re: [ccp4bb]: mtz2various LABEL-assignement

["P.J.Briggs" <P.J.Briggs@dl.ac.uk>]

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General terminology first:

> "program label"			Program output/Documentation

These are the labels defined by the program, see program documentation
for the LABIN/LABOUT keywords.
In the case of mtz2various these are H, K, L, FP, SIGFP, F, FPH,
SIGFPH, F, FC, PHIC, etc etc (as I say, see the program documentation).

> "file label"			Program output/Documentation

These are the labels for the columns stored in the mtz file. You can see
these by running "mtzdmp <file>.mtz" and looking at the output, e.g. for
the distributed toxd.mtz example file you get:

 * Column Labels :
 
 H K L FTOXD3 SIGFTOXD3 ANAU20 SIGANAU20 FAU20 SIGFAU20 FMM11 SIGFMM11
FI100 SIGFI100 FreeR_flag

Each one of these refers to a column of data held in the mtz file.

> "User input label"		Program output

Depending on the context this could mean either of the above to me ;)

> "Input columns assignment"	Program output
> "column assigments"		Documentation

Column assignments are what you do when you specify a LABIN or LABOUT
line... basically you're telling the program which columns in the
files should be used for quantities in the program, by matching
program labels to file labels.

For example:
If my file contains columns of data labelled FNAT, SIGFNAT, FHG1,
SIGFHG1 (ie. column labels) and the program input has program labels FP,
SIGFP, FPH and SIGFPH for assigning native and derivative data, then I
would use
LABIN FP=FNAT SIGFP=SIGFNAT FPH=FHG1 SIGFPH=SIGFHG1

Conventionally each assignment is <program label>=<file label>. Of
course, using CCP4i makes this a lot easier to do...


Now for your specific problem:

> I am desperately trying to convert my mtz file to CNS format including
> I+, SIGI+, I-, SIGI-
> 
> With the following input lines I get then the output errors:
> 
> 1. Input: LABI FP=Ftla7 SIGFP=SIGFtla7 I+=I+ SIGI+=SIGI+ I-=I- SIGI-=SIGI-
>    Output: "Neither I+ nor I+ recognised"

Look at the mtz2various documentation; there are no program labels
called "I+" or "I-", only I(+) and I(-).

> 2. Input: LABI FP=Ftla7 SIGFP=SIGFtla7 I+=I(+) SIGI+=SIGI(+) I-=I(-)
> 		SIGI-=SIGI(-)
>    Output: "User input label I+ does not match any file label"
> 	   ... the same for the other lables
<snipped rest>

The only thing I can think here is, do you have I+ and I- values in your
input file? If not then you can't possibly assign them ... if there are
still problems then please send us the script you're using, the mtzdump
output run on the input file (so we can see the file labels) and the
full logfile output (to ccp4@ccp4.dl.ac.uk) and we'll try and resolve
the problem. 

Hope this is helpful, best wishes

Peter.

--
+++++++++++++++++++++++++++++++++++++++++++++++++++
Peter J Briggs, pjx@dl.ac.uk   Tel: +44 1925 603455
CCP4,         ccp4@ccp4.ac.uk  Fax: +44 1925 603124
             http://www.dl.ac.uk/CCP/CCP4/main.html
Daresbury Laboratory, Daresbury, Warrington WA4 4AD
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