CNS format changes with the time of day and unfortunately f2mtz requires
that you give a correct fortran format stt.
This command script works from the GUI:
Note that
1) you must the "skip lines"
2) you need X entries to skip unwanted characters . These include INDE
(7x) FOBS= (6x) and also
the second entry after FOBS which is in this case always 0.000 so the
17X skips that pluse SIGMA=
3) and since TEST= is on a second line you need the / to indicate this.
Kevin Cowtan has a clipper utility which is clever and does not require
the format stt - it reads the header and works out what will follow from
that. IT is available from here:
He writes:
This is a replacement for cns2mtz, which fixes all the reported bugs in
that program, is rather more convenient, and handles other ascii file
types as well, including at least SHELX hkl files and XtalView PHS files.
Changes include:
- Spacegroup headers are now generated correctly. (I hope).
- Column names may be speicified for non-CNS files or CNS files with
missing headers.
- If a file contains F+/- or I+/- without sigmas (e.g. CNS density
modified data), then dummy columns of sigmas are added automatically.
Any further problems, please let me know!
http://www.ysbl.york.ac.uk/~cowtan/convert2mtz/convert2mtz.html
*******************************************************************
/tmp/ccp4/acornmr2_412_2_com.tmp
*******************************************************************
title TRIAL 3
symmetry P1
cell 26.65 30.8 33.63 89.3 107.4 112.2
format '(7X,3F5.0,6X,F10.3,18X,F10.3,/,5X,F10.0)'
skipline 5
labout H K L FP SIGFP FreeRflag
ctypout H H H F Q X
PNAME acornmr2
DNAME trial3
XNAME trial3
end
## This script run with the command ##########
# f2mtz HKLIN "/y/people/ccp4/x.cv" HKLOUT
"/tmp/ccp4/acornmr2_412_1_mtz.tmp"
################################################
Ryan Watkins wrote:
Hello Colleagues,
I'm trying to convert a cns cv file to a CCP4 mtz file. I have only
Fobs and SigFs. Unfortunately, I cannot get f2mtz to work and am
looking for some help. The program dies either with a "cannot read
first reflection" or with a "child killed: bus error" error. Here are
the 1st few lines of my file:
NREFlection= 140763
ANOMalous=FALSe { equiv. to HERMitian=TRUE}
DECLare NAME=FOBS DOMAin=RECIprocal TYPE=COMP END
DECLare NAME=SIGMA DOMAin=RECIprocal TYPE=REAL END
DECLare NAME=TEST DOMAin=RECIprocal TYPE=INTE END
INDE -46 0 1 FOBS= 63.800 0.000 SIGMA= 33.060
TEST= 0
INDE -46 0 2 FOBS= 168.800 0.000 SIGMA= 19.440
TEST= 0
INDE -46 0 3 FOBS= 331.700 0.000 SIGMA= 13.850
TEST= 0
INDE -46 1 1 FOBS= 210.000 0.000 SIGMA= 13.400
TEST= 0
INDE -46 1 2 FOBS= 297.800 0.000 SIGMA= 11.830
TEST= 0
INDE -45 0 1 FOBS= 559.100 0.000 SIGMA= 18.030
TEST= 1
INDE -45 0 2 FOBS= 500.400 0.000 SIGMA= 16.800
TEST= 0
Thank you,
Ryan
Ryan Watkins
Postdoctoral Fellow
Brennan Lab
MD Anderson Cancer Center
