There is a GUI option - under reflection utilities - convert to mtz and
one option is from CNS
Have you tried that?
You will have to assign laabels for all the columns you want to keep -
can you attach the top few lines ( with header) of your CNS file and I
will prepare a script.
Eleanor
Julia Warren wrote:
Hi everyone,
I am a relatively new user of Refmac and I have encountered a problem:
I would like to begin my refinement with an annealing step in CNS, and
then continue my refinement in Refmac because I would like to use TLS
parameter. My problem is that I would like to retain the RFree
reflections designated at the beginning of my refinement and so cannot
just begin in Refmac, which would automatically generate new RFree if
I just started with my .sca file anew. The CNS column labels when
generating an .hkl file (and then a .cv file to create RFree tags) are
INDEX (HKL), IOBS, SIGI, FOBS, SIGMA, and TEST. I tried using the
CCP4 program "F2mtz", with the option "Create full unique set of
reflections and keep existing FreeR Data" so that I can retain the
same set of reflections in my r-work vs. r-free, however I am afraid
that I am running in to formatting errors (maybe?). It seems that
when I input data with the columns INDEX (HKL), IOBS, SIGI, and TEST
(to be consistent with the default fortran formatting listed when
"X-PLOR/CNS" is chosen as the import reflection file, just in case
that was my problem), I receive the following error:
Data line--- COMPLETE FREE=
MtzParseLabin: run out of labels trying to match "FREE"
FREERFLAG: Error in label assignments in LABIN
The Fortran format listed for these six columns (H, K, L, IOBS, SIGI,
TEST) is:
'(6X,3F5.0,6X,F10.3,7X,F10.3,6X,F10.0)'
I can see from the log file that the program has created the following
column labels:
H K L FUNI SIGFUNI IOBS SIGI TEST
Is this a formatting problem? If so, how can I get around this?
Also, I tried running F2mtz but WITHOUT the option "Create full unique
set of reflections" and although I receive no error, I notice that
only these six columns are generated (HKL, IOBS, SIGI, and TEST) while
mtz files created directly from the .sca file contain the following
columns: (H K L FreeR_flag F SIGF DANO SIGDANO F(+) SIGF(+) F(-)
SIGF(-) ISYM). Is it a problem to use this mtz to continue my
refinement in Refmac? Will I run into problems if I try to export
this mtz into a file that can be used say in Shelx?
Is there any easier/better way to convert .hkl files with Rfree tags
into mtz files that are acceptable to Refmac? If I will use the
program F2mtz, are there certain inputs to be especially careful about
that it might be easy for a new-be to overlook? I am using
cns_solve_1.1 and Refmac5.0
Thanks for your help,
Julia
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