This is the README file for the experimental version of the ANA, AVE and ROD programs. Version experimental 1.4 19/09/2007 ----------------------------------- This version is based on "version standard 1.2". All changes made there have been incorporated into the "version experimental 1.3"; in particular the adaptive simulated annealing (ASA) for ROD has been included and the cooldown method (COOL) been removed. The following additional changes have been made since version experimental 1.3: * ROD: - implement simplified functional form of Lennard-Jones potential. - add code to edit the ROD input files with an online editor and read the modified values back into the program. - automatically recognize and read input files written using different extension features of ROD. These extensions can write additional parameters to the output files. They will now be read back correctly to the corresponding variables. - updated (small changes) the manuals for the ROD extensions written by Odile Robach and Olof Svensson / Detlef-M. Smilgies. Version experimental 1.3 31/03/2006 ----------------------------------- This version is based on "version standard 1.1". All changes made there have been incorporated into the "version experimental 1.3"; with the exception of the adaptive simulated annealing (ASA) for ROD, which is not yet included. The following additional changes have been made since version experimental 1.2: * ANA: - add new geometry "ID32_k" (k geometry, simulating 2 + 2 vertical). - 3 new fit functions: with 4 and 5 Gaussian peaks, and with a combined Gaussian-Lorentzian peak. - modify background calculations for fits: add a quadratic background function, allow user to choose between linear and quadratic background, and add possibility to fit a spectrum with the background function only. * ROD: - add slab model. - add flag to multiply Fsurf by bulk roughness factor. - add scattering factors for Cl-, Ga3+, Mn, O-, Rh, V. - new "occ" profile for extended model. - modify code to deal with complex atomic scattering factors. - add code for the deformation of groups. - add occupancy four groups. Version experimental 1.2 ---------------------------------- This version is based on "version standard 1.0". The following changes have been made by Elias Vlieg since version experimental 1.1: * ANA: - Linear gamma: flag to denote whether gamma circle (on 6-circle diffractometer) is implemented as linear table. - Transin: Transmission of incoming beam. - Transout: Transmission of outgoing beam. - Fit: Now uses FWHM instead of HWHM. - Despike: Try to remove spikes from a spectrum. Spikes are single points that are several standard deviations higher/lower than their neighboring background points. - Level: Try to level the sloping background of a spectrum. Four points on either side of the spectrum are used to determine the slope in the background. - Added Spec file of DUBBLE type. - Added (2+3) diffractometer corrections. - Small changes in menu help texts. * AVE: - Introduced the possibility to make weight file with scan-number column and extension .wgt (still possible to make an ordinary weight file). - Added the possibility to average Friedel pairs. - Small changes in menu help texts. * ROD: - Added structure factors for Nd. Changes common to ANA, AVE and ROD: - Modified (for UNIX and CYGWIN) the main programs of ANA, AVE and ROD as well as the interrupt handlers in MENU to allow the correct use of CTRL-C interrupts. - Added "autoplot blank" command. This will produce a blank plot - useful for laying out plots on a page. - Added new plot menu items "pushconfig" and "popconfig" that can temporarily save and restore the configuration of the plot. There have been also changes to the ROD extensions, please consult the documentation available at the ANA-ROD web site for more details. Version experimental 1.1 ---------------------------------- * This version contains extensions to ANA written by Rainer Wilcke (wilcke@esrf.fr) and extensions to ROD written by Olof Svensson (svensson@esrf.fr) and Chris Walker (cjw20@leicester.ac.uk). The extensions written by Rainer and Olof have been ported from the "beta" version 2.4. Therefore the "beta" version has been removed from the download pages with the release of this version. There's for the moment little documentation available about these extensions, however we hope to be able to provide more documentation during the autumn 2000. Please consult the project web pages at http://www.esrf.fr/computing/scientific/joint_projects/ANA-ROD for the latest updates of the documentation. * There are no extensions to AVE, therefore the version of AVE is standard 0.93. * Modified (for UNIX and CYGWIN) the main programs of ANA and ROD to allow the correct use of CTRL-C interrupts. Note: MENU in the standard version has been changed as well for this to work. * ANA has been slightly modified in order to allow macros to be called from within a loop. However, this modification could have some unwanted effects when using the loop command, so please inform Olof (svensson@esrf.fr) if you notice such unwanted effects. * The "autoplot" command in ANA has been fixed. If one uses the subcommands "title" or "scannumber" once and then plots a whole sequence of scans with repeated subcommands "data" or "fit", then the plots will have the correct filename and/or scan number. Moreover, if one uses the "autoplot title" or "autoplot scannumber" command and then does the plotting directly with a "plot" command, the plot will have the correct filename and/or scan number. However, if one wants to plot a whole sequence of scans this way, the "autoplot title" or "autoplot scannumber" command has to be given before each "plot" command. Finally, a new "autoplot usertitle" command has been added. This allows to plot a user-defined title with the "autoplot data" or "autoplot fit" commands. For this to work, the "plot title" command should be used to define the title, then "autoplot usertitle" should be issued, and then the plot(s) can be plotted with "autoplot data" or "autoplot fit". All these plots will have the title as defined by the "plot title" command. * A bug has been fixed in ROD that prevented fitting of SCALE2. * The maximum number of many lists has been increased in ROD since there's no problem any more with the MS-DOS 640 kB limit. The limits are now: MAXTYPES 14 /* Maximum number of element types */ MAXATOMS 1000 /* Maximum number of atoms in model */ MAXDATA 3000 /* Maximum number of data points */ MAXTHEO 3000 /* Maximum number of theor. data points */ MAXPAR 300 /* Maximum number of theoretical // parameters of given type */ MAXFIT 500 /* Maximum total number of fit parameters */ * The length of buffers containing file names has been set to the macro FILENAME_MAX, which avoids problems encountered when using filenames longer than 30 characters. Note that on some systems this parameter is very small (e.g. 14 on HP-UX), but it will be redefined internally by ANAROD to be at least 1024. * The version number is now defined in the Makefile and passed on via the C-preprocessor to the programs, where it is compiled into the version string of "ana", "rod" and "ave". * The Makefile now allows for the possibility that there are no "lib", "bin" and "runtime" directories in the "experimental" version. If this is the case, it creates them and - for the "runtime" directory - copies the auxiliary files needed for ANAROD (e.g. the plot server) over from the "standard" version. Version experimental 1.0 ---------------------------------- This is the first experimental version. It contains one extension, written by Odile Robach at the ESRF (robach@esrf.fr). Please consult the project web pages at http://www.esrf.fr/computing/scientific/joint_projects/ANA-ROD for the latest documentation of this extension. The experimental distribution of the ANA, AVE and ROD programs is based on the standard version, so the following points are common to both the standard and the experimental versions: * The menu functions are now based on NCURSES. This means that unless the programs find the "terminfo" directory they input/output will not work properly. On Windows 9X/NT this is set up automatically during the "Installshield" installation, however the programs must be started using the ".bat" batch files instead of the ".exe" files. This should be transparent since the ".bat" batch files are installed in the "WINDIR" and are linked to the "Start" menu. Under UNIX, if the terminal can handle programs like "vi" or "emacs" then the ANA, AVE and ROD programs should work. If there is a problem with the formatting of the input/output or if certain keys don't work the problem is most probably incorrect setting of the TERM environmental variable. * The plotting functions are based on PGPlot. On Windows 9X/NT, as for the menu functions mentioned above, the plotting is set up automatically during the "Installshield" installation and the programs must be started using the ".bat" batch files instead of the ".exe" files. On UNIX the environmental variable PGPLOT_DIR must be set to the installation directory of the ANA, AVE and ROD programs.