DIRDIF-99.2 for Windows 95/98/NT/ME/2000/XP

1. INTRODUCTION

The Windows version of DIRDIF consists of the following 10 executables

DIRDIF, DDSTART, DDMAIN, NUTS, FOUR, PHASEX, TRACOR, TRAVEC, ORIENT, PATTY

and the following 4 system files

DDHELP, ORBASE, ORUSER, DDLIC

The Windows program DIRDIF is the controller module and is written by
L.J. Farrugia. It effectively takes the place of DIRDIF.BAT and RDDDSYST
in the DOS version. DIRDIF for Windows is designed to operate in the  WinGX
environment, but is also a stand-alone program and does not require this
system

The other programs are written by P. T. Beurskens and coworkers, and have only
undergone very minor changes to the FORTRAN code, concerned with redirection
of text output. None of the calculations have been modified in any manner.
All programs are "silent" in that no text output or I/O is expected and no
windows output is apparent. All text output is directed to files or to the
"blue screen" of the monitor module DIRDIF, apart from programs DDSTART and
NUTS, Some interactive input is possible with these latter programs, which
will open an I/O window (emulating a terminal) when necessary.

2. INSTALLATION

(a) Unzip the file DIRDIF99.ZIP into a directory, called say c:\dirdif99 and
    run the program SETUP. You may delete SETUP.EXE when the installation is
    complete. This setup will load the program files and the 21 standard
    DIRDIF test jobs. A standard license file DDLIC is included (see below)

(b) The environment variable DIRDIFDIR must be set to the location of the
    executables and system files (which MUST be in the same directory). The
    program will not continue if this is not set. i.e.

    set DIRDIFDIR=c:\dirdif99\

    Note that the final "\" is absolutely ESSENTIAL !!!

    If you do not know how to set environment variables, please see
         http://www.chem.gla.ac.uk/~louis/software/faq.html

3. HOW TO USE DIRDIF FOR WINDOWS

(a) The work directory is obtained in several ways. If the program detects
    a WINGX.INI file it will use this to obtain the work directory and
    compound CCODE name. If you do not use WinGX, then the program searches
    for a DIRDIF.INI file from a previous run, and uses the work directory
    from there. Finally if neither of these files are found, a Dialog Box
    is opened to prompt the user to enter the wok directory and CCODE.
(b) The SHELX style reflection HKL (or CCODE.HKL) or a DIRDIF style file FREF
    are ESSENTIAL and must exist in the work directory. The program cannot
    continue if these are absent. If the file HKL is used, then a SHELX style
    INS (or CCODE.INS) file must also be present, to inform DIRDIF whether F
    of F-squared are in the HKL file (from the HKLF card). A CRYSIN or CRYSDA
    file should also be present, though this is not mandatory (it can be
    created interactively using the menu item Interactive[Create CRYSDA] if
    a SHELX style INS file is also present)
(c) The user can choose the "black-box" programs PATTY ORIENT PHASEX TRACOR
    DIRP1 and FOUR from the Auto menu item. It is also possible to run the
    first four programs without recycling (from the NoRecycle menu). It is
    possible to create the CRYSDA and ATMOD files interactively, and also
    access the on-line (somewhat limited) help facility. A number of utility
    programs are also available from the Utilities menu. See the DIRDIF
    PRIMER for information on how and when to use these programs.
(d) The file naming convention of the DOS version has been retained, except
    that the files LIS1 and LIS2 are renamed as DIRDIF.LST and DIRDIF1.LST,
    and the SHELX output file XYZN is renamed as name.RES


4. LICENCE
(a) The program system DIRDIF-99.2 no longer requires a special licence from
    Paul Beurskens. A free license for academic users is included in this
    Windows distribution (DDLIC file - please save it !)

5. METHOD OF OPERATION

(a) If the DIRDIF PROCESS displayed on the status bar reads "ready", this
    indicates that DIRDIF for Windows is expecting a job to be submitted.
    While such a job is running, the mode switches between "external" which
    indicates that a system program is running, and "system" which indicates
    that DIRDIF is deciding which program to run next. When DIRDIF has finished
    the PROCESS returns to "ready". If a system program terminates abnormally
    because of some error, then the PROCESS will remain "external".


If you have any comments or find any bugs in DIRDIF for Windows please
contact me (preferably by email) at:

Dr. Louis J. Farrugia,
Department of Chemistry,
University of Glasgow,
Glasgow G12 8QQ
Scotland UK
phone: +44 (0)141 330 5137
fax  : +44 (0)141 330 4888
email [email protected]