===========================================================
SR5 Rietveld and Variable Count Time Software for DOS by anonymous FTP
SR5 and Variable Count Time (VCT) Index:
WHERE DO YOU GET IT!
YOU GET NO GUARANTEES (Unless you buy a refridgerator)
WHAT'S NEW
SR5 FILE FORMATS
VCT (VARIABLE COUNT TIME DATA COLLECTION)
QUERIES, QUESTIONS AND ANSWERS
DOCUMENTATION - OR LACK OF
SOME OF THE NOTABLE FEATURES
INSTALLATION KIT and SR5 FRIENDLY SOFTWARE
INSTALLING SR5
RUNNING SR5
FOURIER MAP GENERATION
---------------------
5th July 1996.
Announcing the General Availability of SR5 Rietveld for DOS and
Variable Count Time Software by Rod Hill and Ian Madsen
of CSIRO Division of Minerals, Melbourne, Australia
(E-mail: Ian.Madsen@minerals.csiro.au)
(previously known as RIET7 - the sequal to LHPM - which
itself was derived from a version DBWS)
[quite a mouthfull and only a sanitised part of the story]
--------------------------------------------------------
WHERE DO YOU GET IT!
^^^^^^^^^^^^^^^^^^^^
Available by anonymous ftp to:-
ftp.minerals.csiro.au:/pub/xtallography/sr5
--------------------------------------------------------
YOU GET NO GUARANTEES (Unless you buy a refridgerator)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
Be wary that the SR5 and related software may have bugs, nuances,
glitches and features. It is generally recommended you use more
than one Rietveld program to give extra confidence in the results.
The IUCr CPD Rietveld Refinement Round Robins, Hill, Hill and Cranswick
(Journal of Applied Crystallography, Vol. 27, 1994, pp. 802-843)
give an account of one Rietveld program with a subtle bug
that was only evident when compared to other Rietveld software
using the identical powder diffraction data.
--------------------------------------------------------
WHAT'S NEW
^^^^^^^^^^
Fourier:
The main addition over the version used at the Rietveld workshop
at AXAA96 in Sydney is the Fourier option has been properly
implemented in this version. (The previous version would
just chug hard-disk eternally if you selected the Fourier map flag).
Number of Phases:
Also, this version of SR5 can take 15 phases. Thus there is no
longer any excuse to be limited by the "2" phase version
of LHPM which was still being used for quant analysis during
ICAM 93 meeting in Perth (despite obvious limitations when there
were more than two phases in the system - as was the case with
some of the presentations).
========================================
SR5 FILE FORMATS
^^^^^^^^^^^^^^^^
Documentation of this is in the formats.doc file (Word 6)
(Write, Word for Windows 2 and Word Perfect 5.0 formats are also
included).
=========================================
VCT (VARIABLE COUNT TIME DATA COLLECTION)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
Documentation of this is in the vctdistr.doc file (Word 6)
(Write, Word for Windows 2 and Word Perfect 5.0 formats are also
included).
=========================================
QUERIES, QUESTIONS AND ANSWERS
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
If you have any problems with using the software, please consider
initially posting out any queries to the Rietveld mailing list at
rietveld@xtal.cmc.uab.edu
(subscribe (no cost involved) message to rietveld-Request@xtal.cmc.uab.edu)
or the internet crystallography newsgroup (sci.techniques.xtallography)
so that queries and solutions to problems can be assisted/shared
by other users, and also be automatically archived.
===================================================
DOCUMENTATION - OR LACK OF
^^^^^^^^^^^^^^^^^^^^^^^^^^
The documentation is nowhere near 100% and the software should be taken
as is.
Again consider using the Oracles(TM) by posting out to the Rietveld
mailing list if you have queries.
=================================================
SOME OF THE NOTABLE FEATURES
^^^^^^^^^^^^^^^^^^^^^
Two notable features to point out is the SR5 can take
Variable Count Data - for accurate/stable structure/thermal/occupancy
refinement when fixed count time diffraction data struggles.
Madsen I.C. and Hill R.J. (1992), Advances in X-ray Analysis, 35, 39-47
Madsen I.C. and Hill R.J. (1994), J.Appl. Cryst, 27, 385-392
The Fourier Mapping using FORDAP (while it has nuances) is good for
testing structure models to powder diffraction data - especially when
dealing with nasty looking powder patterns (viewing the *.map file).
(Though GSAS for DOS still seems to be setting the standard for
interactive fourier viewing)
======================================
INSTALLATION KIT and SR5 FRIENDLY SOFTWARE
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
This distribution kit includes:-
SR5 for DOS Rietveld
DMPLOT for DOS Shareware Difference plot viewing software.
FORDAP for DOS Fourier Map Generation/Peak Find Software
VCT for DOS (Variable Count Time Fortran Code
and Executable (XRDTIME.EXE) for Philips PW1710)
CONVERT for DOS (by Mark Bowden) -
Interconvert XRD Data, SR5, GSAS, Philips RD ASCII 2-theta and I.
Including VCTCONV for Converting VCT data into a GSAS ESD format
(ftp.minerals.csiro.au/pub/xtallography/convert-dos-cri)
(Please note that DMPLOT is Shareware (from Poland) and it is
considered the honorable thing to register it if you continue
using it!)
Also, the Freeware XPMA structure drawing software and the commercial
ATOMS for Windows can recognise and read in SR5/REIT7/LHPM structure
input files)
For more information, refer to the list of other PC and Mac Rietveld and
related "Rietveld friendly(TM)" software, at :-
http://www.unige.ch/crystal/stxnews/riet/faq/progs/riet-pc.htm
-----------------------
INSTALLING SR5
^^^^^^^^^^^^^^
To install the SR5 Rietveld software type :-
install.bat
This will install everything into the c:\sr5 directory
including:
DMPLOT for DOS Difference plot viewing software.
FORDAP for DOS Fourier Map Generation and Peak Find Software
VCT (Variable Count Time Fortran Code
and Executable (XRDTIME.EXE) for Philips PW1710)
Then edit your c:\autoexec.bat file and add c:\sr5
to the path statement
----------------------------------
RUNNING SR5
^^^^^^^^^^^
To run a fixed count time (fct) Rietveld, type :-
fct "filename" (no extension)
----------------------------------
To run a variable count time (vct) Rietveld, type :-
vct "filename" (no extension)
A DOS data inter-conversion program (by Mark Bowden) to convert VCT
data into a GSAS format is included with the kit available by
anonymous ftp to :-
ftp.minerals.csiro.au/pub/xtallography/convert-dos-cri
-----------------------------------
To run a neutron Rietveld, type :-
neu "filename" (no extension)
--------------------------------
FOURIER MAP GENERATION
^^^^^^^^^^^^^^^^^^^^^^
Please note that (when the correct flag is set) SR5 generates
the FORDAP control file (*.fin) with all the symmetry operators
and the UNIT CELL angles in degrees - which have to be converted
to Cosines. An example file is included (min10mf.* - Tourmaline)
FORDAP REQUIRES A SUBSET OF THE SYMMETRY OPERATORS TO RUN CORRECTLY.
"The number of equivalent positions for the space group not including
translationalor symmetry centres."
One inadvertant advantage of SR5 giving out all the symmetry
operators is that this can then be used with ORFEE for calculating
bond lengths and angles as ORFEE(?) does require all the symmetry
operators to be included in the control file)
Also, SR5 overwrites the old *.fin file so keep a backup (*.fi1)
which has the symmetry operators correctly edited and setup.
Fordap manual is the fordap.txt file.
--------------------------------
Readme created by :-
Lachlan Cranswick (lachlan@melbpc.org.au)
(SR5, Variable Count Time and Fordap fan)
===============================
Lachlan Cranswick _--_|\
Phone/Fax : (613) 9455-1345 / \
E-mail : lachlan@melbpc.org.au \_.--._/
Mobile Phone/Voice Mail : 0412-1141-31 v
Business WWW : http://www.ozemail.com.au/~nemc/lachlan/
Crystallographic WWW : http://www.unige.ch/crystal/stxnews/stx/volnteer.htm