This is the README file for the standard version of the ANA, AVE and ROD programs. Version standard 1.2 19/09/2007 ---------------------------------- Ported the ANAROD package to Intel-Macintosh with Mac OS X and to 64-bit Linux (AMD Opteron with Redhat Enterprise 4) Renamed the operating system sub-directories. Reorganized the distribution of the ANAROD development and runtime files in the source and binary distribution; added the creation of a PGPLOT distribution to the Makefile (with GrWin for CYGWIN). Modified the "lsqfit" package to have all copyright-protected code in the new file "numrec.c". Now only this file cannot be freely distributed, whereas all other parts of "lsqfit" can be distributed along with the rest of ANAROD. Remove conditional code for the OS2 and VMS operating systems and the IMSLEG plotting device. * ROD: - removed "cooldown" annealing (COOL) from the fitting algorithms, has been replaced by adaptive simulated annealing (ASA). Version standard 1.1 31/03/2006 ---------------------------------- Ported ANAROD package to Macintosh with Mac OS X. Support for HPUX stopped. Many changes in menu items for ANA, AVE and ROD in order to make the menu more consistent. * ANA: - Added correction for linear gamma table (LINEARGAMMA). - Added transmission correction (TRANSIN, TRANSOUT). - HWHM changed to FWHM. - Normalize integrated intensity to STEPSIZE. - Corrected error in calculation of the derivatives for Pseudo-Voigt. * ROD: - Renaming of 'Keating' to 'energy' - Added Lennard-Jones potential for lattice energy. - Added generation of MSI output file. - "Miller index" replaced by "diffraction index". - Added adaptive simulated annealing (ASA) to the fitting algorithms. Version standard 1.0 ---------------------------------- This version is functionally identical to Elias Vlieg's version of ANA, AVE and ROD as of date 21/12/2000. The following changes have been made by Elias Vlieg since version standard 0.94: * 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 (not implemented in Elias' version): - 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. Version standard 0.94 ---------------------------------- * 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. * The "autoplot" function in ANA has been fixed. Version standard 0.93 ---------------------------------- * 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. Version standard 0.92 ---------------------------------- Fixed non-working "default" item in the plotting menu. Version standard 0.91 ---------------------------------- The standard distribution of the ANA, AVE and ROD programs is based on the latest sources from Elias Vlieg modified to be compiled by gcc (using CYGWIN for Windows 9X/NT). The menu and plotting functions have been changed: * 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.