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.
Here is the appropriate section from the Crysfire manual:
RUNDV Runs the DICVOL91 indexing program automatically on the dataset
given in DICVOL input file %1.DVD (written, for example, by QDAT), using
whatever control parameters are specified in the data file (i.e.
QDAT/DICVOL91 defaults unless specified otherwise).
If triclinic searches have been enabled, DICVOL91 will continue into
lengthy low-symmetry (monoclinic and triclinic) searches, although a
possible solution may already have been found in higher symmetry. These
can be halted by Ctrl Break if necessary, and the output checked to see
whether the low-symmetry searches are really needed (see notes on Q2DV
above).
usage RUNDV {datafile}
where {datafile} is the base name of the %1.DVD DICVOL91 input file
(i.e. without its .DVD extension)
The same {datafile} name is used automatically when naming all subsequent
files in the run, as shown above for Q2DV, but excluding the QDAT files.
With best wishes
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]
++++++++++++++++++++++++++++++++++++++
----- Original Message -----
From: "Lachlan Cranswick" <[EMAIL PROTECTED]>
To: <[EMAIL PROTECTED]>
Sent: Tuesday, August 21, 2001 4:05 AM
Subject: Re: Crysfire can save unreadable file for Dicvol
>
> Do you have an example Crysfire file (and raw data file)
> you could Email privately to me - to reproduce this?
>
> Lachlan.
>
> At 12:56 21/08/01 +0100, you wrote:
> >Crysfire seems to be unable to export any 2theta's more than 100 degrees to
> *.dvd file. It writes ********* symbols which cause
> >"ERROR IN READING" when Crysfire tries to run Dicvol after quitting.
> >
> >Of course, it is a problem only if you have small cell with high symmetry...
> >
> >Best regards,
> >Maxim Avdeev
> >
> >++++++++++++++++++++++++++++++++++++++
> >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]
> >++++++++++++++++++++++++++++++++++++++
>
> -----------------------
> Lachlan M. D. Cranswick
> Collaborative Computational Project No 14 (CCP14)
> for Single Crystal and Powder Diffraction
> Birkbeck University of London and Daresbury Laboratory
> Postal Address: CCP14 - School of Crystallography,
> Birkbeck College,
> Malet Street, Bloomsbury,
> WC1E 7HX, London, UK
> Tel: (+44) 020 7631 6849 Fax: (+44) 020 7631 6803
> E-mail: [EMAIL PROTECTED]
> WWW: http://www.ccp14.ac.uk
>
