Following recent problems with the SCALEPACK2MTZ -> TRUNCATE route.
I have put new versions of these programs on the Daresbury ftp
server in the prerelease directory. The main changes are:
SCALEPACK2MTZ:
1. Missing data is identified and output as a Missing Number Flag.
2. A new keyword ANOM (syntax "ANOM YES" or "ANOM NO") can be used
to specify whether the input data file contains anomalous data
or not. Default is ANOM YES.
3. For anomalous data, output labels have changed from I- to I(-) etc.
(avoids some parsing problems).
4. A new CELL keyword can be used to override the cell information
contained in the input file (I'm told this is sometimes necessary).
TRUNCATE:
1. Corrections to MNF handling.
2. Input labels are now I(-) instead of I- etc. This is line with the
latest scalepack2mtz, BUT NOT WITH THE CURRENT AGROVATA OR ANY
PRE-RELEASE-3.3 VERSION OF SCALA. These will be brought into line
for version 3.3. Meanwhile, if you feel you have to use this
version of truncate with the released agrovata, you will have to
edit lines 414 and 415 of truncate.f
3. Input columns IW+ etc. are no longer used. These are generated
by AGROVATA but not SCALEPACK2MTZ. They will be made completely
obsolete by the forthcoming new version of SCALA.
Hopefully, these changes will cure the recent problems. Let me know if
you experience further problems.
Martyn