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•••••••••••••••••••••••••••••••••••••••••
••••••••• ABFfit VERSION 4.9 •••••••••••
A.Antoniadis, J.Berruyer, A.Filhol
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Quick notes
Documentation :
- Mathematical background :
• Rapport ILL 90AN08T (English or French)
• A.Antoniadis, J.Berruyer & A.Filhol (1990) Acta Cryst A46, 692-711.
- More ...
• Version 3 : Rapport ILL 87AN22T (Sorry, French only !)
• Version 4 : .... not yet available .....
With or without a Coprocessor ?
- The application in the folder named "ABFfit (without FPU)" is compatible
with all Mac but is slower. Presumably you will use it only on Mac+, SE,
Classic, LC, etc...
- The application in the folder "ABFfit with FPU)" can work only on
Macintoshes which have a coprocessor (floating point unit (FPU)), e.g.:
MacSE 30, Mac II/x/cx/ci/Fx, IIsi (if NuBus extension), Quadra, ..
Suggested configuration :
- A Mac with a coprocessor is highly recommended since the computing
speed is dramatically enhanced by the addressing of the FPU.
- While ABFfit can be used on a Macintosh with only 1Mo of RAM memory,
however more memory space is required to process large patterns (up
to 600 points and 15 peaks in a single angular range).
- With enough memory and MultiFinder (or System 7), refinements may be run
in the background mode. (see below)
System 7:
- No specific effort have been made to use new System 7 features.
How to install ABFfit:
- From the floppy disk
1 Drag the icon of the master disquette to your hard disk
2 Answer "OK" to the alert "The two disks ..."
3 A new folder "ABFfit ..." is now present on your hard disk
4 Open it and thrash the ABFfit program you don't need (either the one
"ABFFit (With FPU)" if you Mac has no Floatting Point Unit or
"ABFFit (no FPU)" if it has one !). If you don't know, first try
"ABFFit (With FPU)" it will warn you if it does not find a FPU.
- From the file downloaded from "info-mac"
1 Once unbinhexed and uncompacted with UnStuffIt, jump to point 3 above.
Improvements since version 3 :
- One more data format (see sample file "TMP2.Dan")
- Negative angles (or abscissa) and unequal scan steps are supported
(angles must be sorted in the ascending order). Unequal scan steps are
allowed only if the data format provide one abscissa value per counting
value (e.g. the ".Don" format if the ordinate column number is 1).
- Interactive graphical choice of angular domains (option "Choose
angular domain" of the "Execution" menu).
- Lorentz, Lorentz-polarisation corrections for a choice of instrument
geometries (item "Format")
- Symmetrical peak shapes: Pseudo-Voigt in addition to Gauss, Cauchy, Lorentz
- Asymmetrical peak shapes: "Gumbel-" "Gumbel+"
- Plug-ins peak shapes:
◊ (see "Plug-ins" folder)
- Several different peak shapes may be used within a same angular domain
◊ Select the default peak shape from the option "Math Options..." of menu
"Options".
◊ Select individual peak shapes from the popup menu attached to the
small icon which is displayed in the top-right corner of the graphic
window when the "Define peaks" option if activated.
◊ Change the shape of a peak from the popup menu of the menu item
"Examine peaks".
- Constraint "Fixed background" (item "Math options")
- Negative calculated background (see report 90AN08T, §II.2.8)
- User-defined limits of parameter validity ranges.
- Influence tests :
- Normalized residuals (already in v3)
- Hat matrix, Cook, Max. likelihood (see report 90AN08T)
- Confidence regions : (see report 90AN08T).
- Printing and copy to scrap : now allowed for all the plots.
- Output to a tabulated file of obs. calc. sim. patterns & residuals. This
is useful for the data transfer to spreadsheets or graphic tools.
- PICT file or copy to scrap : to make easier the editing of the plots
via graphic tools such as SuperPaint or MacDraw, similar graphic elements
are grouped together and these groups are grouped again. i.e. plot
frame and labels are grouped, all elements of a pattern are grouped,
etc... Use the "Group/Ungroup" or "Associate/Dissociate" items of your
favorite graphic tool.
- "Automatic" mode : patterns already processed can be skipped;
Residuals and/or diagnostics can be computed and printed.
- ABFfit is "MultiFinder aware" and can perform refinements in the
background mode if MultiFinder is active. Simply start the refinement
then click in the small ABFfit icon in the left side of the menu bar.
The ABFfit windows contract themselves to small ones in the lower-
right corner of the screen while you can start any other new foreground
task.
- ABFfit tries to prevent memory shortage conflicts and to warn you
when the limit is reached. However there is no guarantee that this will
avoid memory overflow if, being just at the limit, you perform many
calculations !
- etc..
Folder "Sample_Data" :
◊ It contains a set of data files at the various format accepted by ABFFit.
◊ Note that the sample file "Example_ABFfit_v4.0.Auto" (automatic mode)
will be processed correctly by ABFfit only if you run it from the
master disk.
◊ This is because it contains the file paths to the data files which
depend on the name of disk and folders.
◊ File path are in the form:
MyDiskName:Folder1Name:Folder2Name:...:DataFileName
◊ You can easily adapt file paths in an existing ".Auto" file to your
specific environment with the help of the utility "EditABFfitAuto" (see
below).
◊ E.g. if the current Data File Path in Example_ABFfit_v4.0.Auto is :
MyDisk:ABFfit_folder:Sample_Data:MyFile
you must, at least, replace the "MyDisk" string by the current name of
your hard disk (or rename it "MyDisk" !!!).
•••••••••••••••••••••••••••••••••••••••••
••••••••••• EditABFfitAuto ••••••••••••••
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Program EditABFfitAuto :
A tool to read/modify/concat the binary files ".Auto" produced by
the option "Save Initializations" of the menu "Execute" of ABFfit.
How to use it ?
◊ Open a binary ".Auto" file. The content is displayed in TextEdit
Window
◊ Modify the ABFfit control parameters
◊ Save the modified set of parameters to a new ".Auto" binary file
•••••••••••••••••••••••••••••••••••••••••
••••••••••• Data Files ••••••••••••••
•••••••••••••••••••••••••••••••••••••••••
Data files :
To edit data files you can use your favorite word processor and select
the "TEXT" input option. Do not forget to save them as "TEXT" file rather
than in the specific format of your word processor.
It is generally more straightforward to use a Text Editor such as :
- TeachText : (free) given by Apple on the system disks
- Edit or Edit II : provided together with some Macintosh compilers (Forth,
Fortran Absoft, etc..)
- •Edit : desk accessory provided with the Lightspeed Pascal from
Symantec
- Vantage : a good and powerful desk accessory (D.McWherter, ©Signature
Software)
- etc...
•••••••••••••••••••••••••••••••••••••••••
•••••••• Orders - Informations •••••••••
•••••••••••••••••••••••••••••••••••••••••
Price is 2500 FF (about 500$)
For orders or any further information please contact:
Prof. J. Berruyer Dr. A. Filhol
Univ. St. Etienne Institut Laue Langevin
U.E.R. des Sciences ave des Martyres
23 rue du Docteur Paul Michelon BP 156X
F-42003 St-Etienne Cedex, FRANCE F-38042 Grenoble Cedex, FRANCE
Fax: (33) 77.42.15.75 Fax: (33) 76.48.39.06
Email: anestis@stroph.univ-st-etienne.fr Email: filhol@ill.fr
14-Jan-93 A.Filhol