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It looks as though the script tries to open a file logs/orig.main Is the directory logs present relative to the working directory the script is started from? The GUI may use different paths and files, therefore work without failure. -- Tim Gruene Institut fuer anorganische Chemie Tammannstr. 4 D-37077 Goettingen GPG Key ID = A46BEE1A On Tue, 18 Apr 2006, Tilo Strutz wrote: > *** For details on how to be removed from this list visit the *** > *** CCP4 home page http://www.ccp4.ac.uk *** > > > 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 >
