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Dear CCP4-Experts,
I want to use mtz2various in a shell script for the output of MTZ files in a
user-defined ASCII format.
Last year in October it worked fine:
--snip-----------------------------------------------------
###############################################################
###############################################################
###############################################################
### CCP4 5.0: MTZ2VARIOUS version 5.0 : 04/08/04##
###############################################################
User: ww Run date: 19/10/2005 Run time: 15:48:16
Please reference: Collaborative Computational Project, Number 4. 1994.
"The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50,
760-763.
as well as any specific reference in the program write-up.
<!--SUMMARY_END--></FONT></B>
Data line--- LABIN FP=FOBS SIGFP=SIGOBS PHIB=PHOBS FOM=FOM
Data line--- OUTPUT USER '(3I4,2F10.4,F11.4,F7.3)'
Data line--- END
FORMATTED UNKNOWN file opened on unit 22
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
Logical name: HKLOUT, Filename: logs/orig.main
<!--SUMMARY_END--></FONT></B>
--snip end--------------------------------------------------
Today I got an error message:
--snip-----------------------------------------------------
###############################################################
###############################################################
###############################################################
### CCP4 5.0: MTZ2VARIOUS version 5.0 : 04/08/04##
###############################################################
User: ww Run date: 18/ 4/2006 Run time: 19:00:21
Please reference: Collaborative Computational Project, Number 4. 1994.
"The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50,
760-763.
as well as any specific reference in the program write-up.
<!--SUMMARY_END--></FONT></B>
Data line--- LABIN FP=FOBS SIGFP=SIGOBS PHIB=PHOBS FOM=FOM
Data line--- OUTPUT USER '(3I4,2F10.4,F11.4,F7.3)'
Data line--- END
Open failed: Unit: 22, File: logs/orig.main (logical: HKLOUT)
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
MTZ2VARIOUS: Open failed: File: logs/orig.main
Times: User: 0.0s System: 0.0s Elapsed: 0:00
</pre>
</html>
<!--SUMMARY_END-->
--snip end-----------------------------------------------------
However, running the same job from the ccp4 interface worked again as expected:
--snip-----------------------------------------------------
###############################################################
###############################################################
###############################################################
### CCP4 5.0: MTZ2VARIOUS version 5.0 : 04/08/04##
###############################################################
User: ww Run date: 18/ 4/2006 Run time: 18:46:31
Please reference: Collaborative Computational Project, Number 4. 1994.
"The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50,
760-763.
as well as any specific reference in the program write-up.
Data line--- OUTPUT USER '(3i4,2F10.4,F11.4,F7.3)'
Data line--- labin DUM1=FOBS DUM2=SIGOBS DUM3=PHOBS DUM4=FOM
Data line--- end
FORMATTED UNKNOWN file opened on unit 22
Logical name: HKLOUT, Filename:
--snip end-----------------------------------------------------
Has anybody an idea?
Any help is appreciated!
--
Yours sincerely
T.Strutz
[EMAIL PROTECTED]
phone: 040 / 89902-203
fax : 040 / 89902-215
