cif_mmdic.lib

From: Bernhard Rupp (Hofkristallrat a.D.)
Date: 29 December 2011 06:49


Dear Developers,

A few observations during data import/export

ccp4i win 64 installed from ccp4-6.2.2.msi

a) cif2mtz 6.2 says:

>>>> CCIF signal CCIF_FOPEN (severity: SEVERE ERROR/FATAL) <<<<
       (Raised in zzs_undump)
Cannot open file C:\CCP4\6.2\lib\data\cif_mmdic.lib for reading!

This file is in  C:\CCP4\6.2\lib
and not in
C:\CCP4\6.2\lib\data

- copying it there fixes the problem.

b) in 'Convert from MTZ', selecting SHELX as format, the HKL extension shows
up twice, plus a  comma, in the HKLOUT gui line

r3k78sf.hkl,.HKL

c) Question: any particular reason why the cell parameters and SG are not
read from the mmcif and need to be entered by hand?

d) is it normal that the header in the GUI window says
'CCP4 Program Suite 6.2.0 CCP4Interface 2.1.0 runing on .....'
when I install 6.2.2 ? Or did something go wrong?

Best regards, BR

----------
From: Marcin Wojdyr


Dear Bernhard,

a) will be fixed in the next release by changing %MMCIFDIC%; for now the workaround is what you wrote. Thanks for reporting it.

d) it's ok, ccp4-6.2.2.msi is a new packages for version 6.2.0.

Someone else may address b) and c)

Regards,
Marcin