Program IUCRVAL - Version 2a

This is a Fortran77 program which implements the IUCr Validation
procedures outlined in the web-document at:


These are part of the automatic checks currently applied when papers
are submitted to Acta Cryst C. Other journals are less stringent in
their requirements, but it is very useful to run this procedure as a
check on the quality of the structure determination, and as a way of
spotting any potential problems.

IUCRVAL is available as the source code and as precompiled executables
for Windows 95/98/NT/ME/2000/XP and several Unix systems. The program
should compile without problems on other operating systems - see the
header in the source file iucrval.f 

It uses the CIFtbx2 routines of Syd Hall & Herbert Bernstein; these are
also supplied with the release. There are two other files, CIF_CORE.DIC
the current small molecule CIF dictionary, for checking data name validity,
and SGINFO.DAT for checking space group syntax.

The current version of IUCRVAL assumes both these files are present in the
working directory, unless the environment variable IUCRDIR is set to the
location of these files
  e.g. set IUCRDIR=c:\iucrval\bin\   (for DOS/Windows)

Version 2 incorporates a new space group symbol interpretor, since the
previous routine occasionally gave errors with some non-standard settings.
Some minor modifications and bug-fixes are implemented in version 2a.

Users are free to modify the program to suit local requirements.

The syntax for using the program is:
       iucrval -v cif_name   or  iucrval cif_name
The -v flag is optional for data name checking against CIF_CORE.DIC
cif_name is the name of the CIF, where the extension .cif is assumed

Installation notes
(1) UNIX users
Compilation information is given in the header to the source file iucrval.f
(See also the important notes at the end of that file)

(2) VAX-VMS and Alpha OpenVMS users
The com file VMS.COM can be used to compile for VAX-VMS systems (thanks
to Professor F. NICOLO - Messina ITALY). Some minor modification of
CIFTBX.F may be necessary (in routine ciftbx_init)

Any problems, please email me at:  louis@chem.gla.ac.uk

Dr Louis J. Farrugia,
Dept. of Chemistry,
University of Glasgow,
Phone (0)141 330 5137
FAX   (0)141 330 4888