Re the Crysfire problem with sending large 2Thetas to DICVOL, please
disregard my first suggested workaround:
> 1) Use the rescale command to reduce the working wavelength (say by
> x0.5) so as to bring all the 2Thetas below 100 degrees. This will have
> no effect at all on the indexing, except that the reported dimensions
> will need reducing by the same factor.
I'd obviously been working too late when I wrote that and should have
checked - ReScale changes the wavelength so as to keep the *2Thetas*
constant, not the spacings, so it isn't helpful here. My second
suggestion (editing the .DVD file) would work though.
> This is either a CRYS or QDAT problem that no-one reported before,
> presumably because they never had 2Thetas over 100 degrees for DICVOL.
Yes, as suspected, it was a straightforward limitation in QDAT.
> It should be possible to fix it easily enough.
And it was - just a format change, so I was able to fix it in a few
minutes last night, without needing to wait until after the Krakow ECM.
The revised version (QDAT v6.28i) has been sent to the CCP14 site and
hopefully will be available from there quite soon. It incorporates the
above fix, plus some other enhancements that are mainly to support
Crysfire 2001.
As usual I've provided two identical copies of the EXE file, a generic
QDAT.EXE (which is what Crysfire actually runs) and a named backup
QDAT628I.EXE. A small (6-line) dummy dataset BIG2TH.CDT has also been
included for test purposes.
In case anyone has been wondering what's happening about the major
rewrite Crysfire 2001, it's presently in beta form - in general running
well and ready to be demonstrated at Krakow, but with a few known bugs
and limitations.
I'll attend to these after I get back, with the aim of releasing it by the
end of September.
Industrial Crysfire is currently running at least 2-3 months behind that,
so that its release date is now looking more like December/January, and
the report/demo at Krakow will primarily be of work in progress.
Unfortunately I lost about 6 weeks from the crucial period of my
development schedule in July/Aug due to illness, which has set
everything back.
With best wishes
Robin Shirley
--------------------------------------------------------
From: Robin Shirley <[EMAIL PROTECTED]>
Organization: Psychology Dept, Surrey Univ. U.K.
To: [EMAIL PROTECTED]
Date: Wed, 22 Aug 2001 16:13:29 GMT
Subject: Re: Crysfire can save unreadable file for Dicvol
Reply-to: [EMAIL PROTECTED]
Cc: Lachlan Cranswick <[EMAIL PROTECTED]>
Priority: normal
Dear Maxim
(Sigh) This is either a CRYS or QDAT problem that no-one reported before,
presumably because they never had 2Thetas over 100 degrees for DICVOL.
It should be possible to fix it easily enough.
I'll look into this as soon as I can, but this will probably not be
until I get back from ECM-20 in Krakow on 1 Sept.
In the meanwhile, here are two workarounds, of which the first is
probably easier:
1) Use the rescale command to reduce the working wavelength (say by x0.5)
so as to bring all the 2Thetas below 100 degrees. This will have no
effect at all on the indexing, except that the reported dimensions will
need reducing by the same factor.
2) Manually edit the .DVD file, replacing the ****** symbols by the
appropriate 2Thetas (which you can obtain via the LI command, and insert
via copy and paste operations if you don't want to retype them). Then use
the RUNDV script to execute the resulting file.
...
Robin Shirley
---------------------------------------------------------------
From: "Maxim Avdeev" <[EMAIL PROTECTED]>
To: <[EMAIL PROTECTED]>
Subject: Re: Crysfire can save unreadable file for Dicvol
Date: Tue, 21 Aug 2001 13:11:26 +0100
Reply-to: [EMAIL PROTECTED]
It does not matter if you typed the values or imported them. So you can
just try to type two values of 2theta 99 and 100 degrees as observed ones,
save QDAT and quit...
Maxim
++++++++++++++++++++++++++++++++++++++
Dr. Maxim Avdeev
Department of Ceramics and Glass Engineering
University of Aveiro
3810-193, Aveiro
Portugal
Ph: +351 234 370 354
Fax: +351 234 425 300
E-mail: [EMAIL PROTECTED]
++++++++++++++++++++++++++++++++++++++
