Last modification: 27/10/2004 16/05/97: new conditions 10, 11, 12, 13, 14 added print messages for COND with jand.eq.2 and ncond.gt.1 BUGS: some possible problems in handling data file by smart, tras and equstat have been resolved. 22/04/98: modified the -w and w options of the scripts equiv an inter; now the program asks for the name of an editor other than vi. Added new commands 'save', 'use', 'hkl' and 'proc' to the script inter. 13/05/98: modification to the smart program. Now, smart reads 'hkl' file in free format (as equstat does). Formatted files (like those suitable for ShelX) should be transformed via the tras program. The files 'sample.hkl' and 'sample.inp'. To try the program with such files, run: Unix% equiv (Unix% is the prompt of your system) equ1 (1)% c enter filename to copy: sample.hkl file sample.hkl has been copied in DATA.INP equ1 (2)% use input the name of file to be copied on info.inp sample.inp sample.inp copied on info.inp equ1 (3)% r equstat executing equ1 (4)% o (enter 'w' if you want to use . editors other than 'vi', to . see the output of 'o') equ1 (5)% d deleting working files equ1 (6)% q Interactive mode ended Unix% ---------------------------------------------- 21/5/98: modification to inter and equiv scripts, so that they can work properly even on systems in which the 'current directory' is not included in the search path. 12/6/98: the 'xhlp' command has been added to the integrated system; such command displays the help file 'equiv.hlp' in a separate xterm window (it works only in the X-window system). Such help window is issued with the command xterm -j -sl 1200 -bg blue -fg white -fn Screen14 -title Help -e equhelp within the inter script. The user can modify the options with more suitable ones for her/his own environment (in particular, the -fn option is system dependent). 18/6/98: modification of the scripts equiv and inter: the equiv script can be installed in a directory containing the user(s) executable programs (e.g. /usr/local/bin on a HP); the variable DIR, in such a script, should contains the name of the directory containing the other programs of the package (e.g. /usr/local/lib/equiv on a HP system), that is: inter, equhelp, equiv.hlp, smart, tras and equstat. 23/6/98 modification of the scripts equiv and inter for a more useful environment. Modification to the installation procedure. 21/9/98 correction of a couple of small bugs in printing formats of equstat. 03/11/98 modifications to the installation scripts for an easy upgrade of older releases. 12/11/98 modification of equstat.f: statistical information specifically regarding reflections selected by means of the COND card is now printed (if the number of selection rules is greater than 1). Added new conditions 15, 16, 17 and 18. 14/07/00 Added point groups 2 and m to equstat. 25/05/01 Added a new option of the STAT card: j3=3 will select reflections having a F(I)/S greater than a given value. Corrected a bug in equstat: F or I data greater than 1E5 were not correctly written in DATA.SIG and DATA2.SIG. Corrected a small bug in smart: now a 0 'printing cutoff' will not write any SHOR card in info.inp (as it should be). The equiv script has been modified: the file DATA.SPC is removed at the beginning of the execution. 28/05/01 Corrected a small bug in equstat concerning the WEAK card: when there aren't reflections to eliminates, the original DAT0i.OUT files are not substituded by empty DAT0i.END files by the relevant 'COPY' card. (f77 and PC package only) Added the 'me' and 'mo commands to the integrated system (both to batch and interactive executions). Such commands produces the files DATA.HKL and DATA2.HKL of the DAT0i.END and DAT0i.OUT files, respectively. (Unix packages only). 31/05/01 SELE card added: selects reflections to be written in the SELECT.HKL file, according to the number of equivalents in each star (see equiv.hlp or equiv.txt). New information in output.txt file: a statistics on the number of equivalents per star is now presented. 04/06/01 Added the EQUI and FLOW cards: EQUI allows for the printout of stars with a given minimum number of equivalents; FLOW writes a summary of the input processing file (info.inp) in the output. 07/06/01 Corrected a small bug in equstat concerning the copy of files in DUMMY.INP when a WEAK card is executed with empty .END files. Modified DIST card to create a file of reflections (DIST.HKL); added CEQU, STOP and LIST cards (see equiv.hlp). 27/06/01 Modification in the installation procedure: a standard makefile is now used for compilation. 20/02/02 A signal indicating the presence of warning messages (if any), in the output file, is printed at the end of output.txt. 05/03/02 Generation of reflections within a given range of sin(theta)/lambda is now possible through the DIST card; the older version didn't allow for the specification of such a range (only hkl's were to be given). It is now possible to specify the number of equivalents, for each star, to be written in the file SELECT.HKL and LIST.HKL. Several parameters in the commequ.f file has been increased to allow for the manipulation of larger data sets. 10/03/02 Added two new keywords to equstat: (i) RANK, allows to set values for the ranking of hkl, performed by the SELE card, different from the default ones; (ii) SORT, performs a sorting of the reflections in the LIST.HKL file, in such a way that l index "runs faster" than k which runs faster than h (from negative to positive values). Added the special condition 19: h+k, h+l and k+l even. New possibility of ordering with a star (iord): if iord.eq.2 reflections will be ordered according to the ranking calculated in the same way of SELE key. 26/06/02 Added the condition condition 20 and corrected the 12 one to act on all the relevant equivalent reflections of an hexagonal frame. Added the SMRT card which avoids the use of the smart program for the estimation of theta values for the repartition of reflections in 5 DAT0i.OUT files. SMRT makes also the repartition, so that THET cards should not be used. The values of some parameters in commequ.f has been increased. 01/09/02 GUI equiv created. See README file for documentation on the installation of the graphical interface and gui.hlp for its usage. 19/12/02 Added the MERG card to equstat: merges all the files DAT0i.END in the unique (ShelX formatted) DATA.END file. 11/04/03 Added the CENT card for the analysis of centro-symmetrical pairs of reflections. 16/04/03 Added new features to the INCO card (it can optionally write on DATA.DBL). GUI has been corrected accordingly. 06/05/03 Added SEAR card to equstat for the research of specific reflections. 29/05/03 Added the USRC card for the search of reflections according to user's constructed conditions. 08/12/03 Added an help system. 06/10/04 Added some new feature to the MERG keyword of equstat (the graphical interface has been changed accordingly). Now it is possible to merge both the DAT0i.OUT and DAT0i.END files, and to specify which of them are to be merged. 27/10/04 Added the EXCL and DELX keywords to equstat for the exclusion and/or elimination of reflections in a given theta range. *** The new 2.1 release of equiv is in the file equ_gui.tar.gz ------ Usage of equiv for the generation of a file of selected hkl indices (useful as an input to a data collection program). What follows is an example of info.inp file for a monoclinic system (symm. 2/m). We want a file (LIST.HKL) of indices from 0 0 -5 to 5 5 5, having theta angles in the limits 0. 20. (degree) and h+k = 2n. The correct input is: -------------------- TITL Sample file CELL 9.718 8.892 5.253 90.000 107.900 90.000 0.710730 SYMM 9 DIST 1 0 0. 0. DIST.HKL file is created, but the list of reflections 0 0 -5 is not written on output.txt; no range sin(theta)/lambda 5 5 5 specified. CEQU DIST.HKL is copied in DATA.INP 0 THET 0. 20. 1 From DATA.INP, reflections with theta in the wanted COPY limits, are selected and copied in DAT01.OUT; with 0 1 0 COPY, DAT01.OUT is copied in DUMMY.INP. LIST LIST.HKL file is opened as a new file. 1 0 All equivalents will be written in the file SELE Reflections with at least 1 equivalent (that is, 1 1 1 all reflections) will be selected. 1 COND Only reflections with h+k=2n (condition num. 15) 1 0 1 will be selected. 15 ORDT The list will be ordered according to the theta angle STAT Real selection from file DUMMY.INP. 0 0 1 0 0 10.0 0.0 LIST LIST.HKL file closed. 0 0 SELE SELECT.HKL file closed. 0 0 0 FLOW Summary of input flow. ------------------ The output file is: -------------------------------- 08-Jun-01 16:16:25 Equiv utility program *** Rel. 2.2 01/06/2001 Unix Version - By M. Prencipe Sample file Used point symmetry: 2/m DIST.HKL file will be written with dummy structure factors. Crystal information: Lattice constants a: 9.7180 b: 8.8920 c: 5.2530 alpha: 90.0000 beta: 107.9000 gamma: 90.0000 wavelenght: 0.710730 *** Suppressed DIST detailed printout DIST file closed; 395 reflections written. File DIST.HKL copied in DATA.INP; 395 reflections written. Written 300 vectors with theta between 0.000 20.000 on file DAT01.OUT The file DAT01.OUT has been copied in DUMMY.INP LIST.HKL file will be created. SELECT.HKL opened (append mode); eq. number greater or equal to 1 Using special condition h + k = 2n Num. 15 Selected ordering scheme: theta angle STAT analysis - diff. av.: 10.0000 cutoff: 0.0000 Normal/Anomal. ratio for elimination: null Num. of groups:277 Num. of vect.: 300 Star of vectors with h^2+k^2+l^2 = 2 2-theta angle: 6.36 1 1 0 10.0 Mean val: 10.0 Stand. deviation (sig): 0.0 R symm: 0.00 F/e.s.d.: 10.00 F/sig: 0.00 Star of vectors with h^2+k^2+l^2 = 1 2-theta angle: 8.15 0 0 -1 10.0 0 0 1 10.0 Mean val: 10.0 Stand. deviation (sig): 0.0 R symm: 0.00 F/e.s.d.: 10.00 F/sig: 0.00 Star of vectors with h^2+k^2+l^2 = 4 2-theta angle: 8.82 2 0 0 10.0 Mean val: 10.0 Stand. deviation (sig): 0.0 R symm: 0.00 F/e.s.d.: 10.00 F/sig: 0.00 . . . Distribution of the number (N) of equivalents (all refl.): N: 1 2 Frequency: 254 23 Average: 1 Weighted average: 1 Written 139 stars on file DATA.SPC Number of stars in the cluster: 277 Number of considered stars: 139 Number of printed stars: 139 Number of neglected stars: 138 Av. num. of equiv. in a star: 1 Cluster R symm: 0.00 F/e.s.d.: 10.00 F/sig: 0.00 LIST.HKL file closed. SELECT.HKL file closed: 151 reflections written. ----------------------------------- Ending information Total number of stars: 277 Total number of considered stars: 139 Total number of printed stars: 139 Total number of neglected stars: 138 Average num. of equivalents per star: 1 Total R symm: 0.00 F/e.s.d.: 10.00 F/sig: 0.00 Distribution of the number (N) of equivalents (all refl.): N: 1 2 Frequency: 254 23 -------------- SUMMARY OF INPUT FLOW ------- Number of keywords: 15 TITL Sample file CELL 9.7180 8.8920 5.2530 90.0000 107.9000 90.0000 0.7107 SYMM 2/m DIST 1 0 0 0 -5 5 5 5 0.00 0.00 CEQU 0 THET 0.0000 20.0000 1 COPY 0 1 0 LIST 1 0 SELE 1 1 1 1 COND 1 0 1 15 ORDT STAT 0 0 1 0 0 10.00 0.00 LIST 0 0 SELE 0 0 0 FLOW End of session. Goodbye ----------------------- The LIST.HKL file contains: 1 1 0 0 0 -1 0 0 1 2 0 0 0 2 0 1 1 -1 2 0 -1 1 1 1 0 2 -1 0 2 1 2 2 0 2 2 -1 2 0 1 . . . 3 1 4 3 1 -5 4 0 -5 ------------------------------------------------ Many different options can be combined to cover a large number of possibilities.