Full Year 2007

 >>    6 December 2007:   Small modification in the merged magnetic reflections file

    - The output name of the merged magnetic reflections file, generated only for
      single crystal patterns when the command "mag_merge" is given,  has been changed
      in order to take into account the phase and pattern. The name of the file is now
      "codfil"_nph_npat_merged.int, where nph is the number of the phase and npat
      the number of the pattern (see note of 25 January 2007).
      Moreover the forbidden reflections (strictly calculated as zero) are no more
      output into the final intensity file that contains only averaged observed
      intensities for the corresponding magnetic model used for treating the raw
      data. The merged reflection file can be used as input in futher refinements

    - Some other cosmetic changes have been performed.

 >>   12 November 2007:   Small modification in BasIreps and sequential FullProf

    - The maximum number of atom sites has been increased up to 24. If for whatever
      reason (low symmetry of k implying splitting in many sub-orbits) this number
      is attained the program rises a message for diminishing the number of input

    - Another argument has been introduced when invoking sequential FullProf for
      asking the program to save calculated profiles (extension .calc) that can
      be later visualized as a surface using a buffer file and WinPLOTR-2006.
      Only two formats are output corresponding to INSTR=0 and INSTRM=10 depending
      if there is a constant step (0) or not (10). Notice that this argument of
      value 'y' for saving the calculated patterns must precede the argument introduced
      the 16 October 2007. The syntax of the line invoking the program in sequential
      mode is now:

         [w]fp2k cyc my_pcr codedat[.extension] n1 n2 a1 a2 a3 a4 a5 a6

        my_pcr:  codefile of the initial PCR file that will be used for refining the data
        codedat: common code (first common characters) for all data files to be treated
       [.extension] : Optional. It corresponds to the extension of the data files. To be
                      given if the extension is different from ".dat"
        n1 : Starting number (trailing numerical characters) of the first file to be
             treated. The complete file name is: codedatn1.dat or codedatn1.extension
        n2 : Final number (trailing numerical characters) of the last file to be
             treated. The complete file name is: codedatn2.dat or codedatn2.extension
             If n1 < n2 the program will treat the data using a step = 1 for changing
             the names of the files to be treated. If n1 > n2 then step = -1. If a file
             is lacking, the program increments automatically the file name up to finding
             an existing file with the proper name.
        a1 : y/n  ".prf" files are saved/deleted
        a2 : y/n  ".hkl" files are saved/deleted
        a3 : y/n  ".mic",".str",".siz" files are saved/deleted
        a4 : y/n  ".dis" files are saved/deleted
        a5 : y/n  ".calc" files are/are not generated
        a6 : n    (for fp2k only), the question for closing the session is not asked

 >>   16  October 2007:   Another argument for fp2k in sequential mode

    - When running the console version of the FullProf executable (fp2k) in sequential
      mode, the user can add a new argument (value: "y" or "n") to make the program raise
      a prompt asking for finishing the session. This is important if the user wants to run
      a script file (in batch mode) with different executing lines invoking the program.
      Suppose that the script file (*.bat file in Windows, no particular extension in Linux)
      contains the following lines:

      fp2k cyc my_pcr1 codedat n1 n2 y y y y n
      fp2k cyc my_pcr2 codedat n3 n4 y y y y n
      fp2k cyc my_pcr3 codedat n5 n6 y y y y y

      The script will run three sequential refinements corresponding to three kinds of PCR
      files adapted to particular diffraction patterns existing in the list (see notes of
      20 November  2005, 29 April 2004 and 10 February 2004). The last argument is needed for
      the first two runs because otherwise the script is interrupted by a question comming
      from FullProf. Putting "n" suppress the question and let the script continuing without
      thre presence of the user.

 >>   12  October 2007:   New Linux version of the FullProf Suite. Size of wfp2k window

    - Several programs of the FullProf Suite have internally been modified in order
      to provide a similar behaviour under Linux and Windows. Now the toolbar includes
      a more complete Setting window where the user can provide the command for launching
      console programs (like k_search or Mol_tpcr) from the toolbar. For Windows the
      command is "cmd /t:0e /c" and for Linux "konsole -e" or "xterm -e"
      WARNING: The Linux version is not yet on the web site!

    - The size of the window reserved for running FullProf (graphic version wfp2k) can
      now be controlled by the user by changing the value of the keyword "shorten" in
      the file "fullprof.dim". The format of this keyword is: shorten = value. It must
      appears below the lines reserved for dimensioning global arrays. The value of
      "shorten" is a real number less than 1.0 (values 0.5 to 0.8 are OK).

 >>   27 September 2007:   New program K_Search. Small change in Fp_Studio.
 -----------------------   New version of XLENS. New version of WinPLOtr (Windows)

    - A new program that can replace the program SuperCell has been written. It looks
      directly for propagation vectors. The input file can be automatically generated
      by WinPLOTR-2006 (the file is called by default: k_search.sat) and the program can be run
      from the FPS-Toolbar button or "Programs" menu. For making changes in the input
      file the user can do it manually modifyind the conditions. The keywords are
      self explanatory.

    - A new keyword has been introduced in FullProf Studio in order to draw the arrows
      starting from the atom position instead of being centred at the atom position.
      Fp_Studio use this new origin if the keyword "arrow_disp" appears somewhere in
      the *.fst file.

    - A new version of XLENS allowing a direct visualisation or the obtained crystal
      structure with Fp_Studio is now available.

    - A new version of WinPLOTR has been included. See Winplotr.new for changes.

 >>   13  August  2007:   Small corrections. New 2D mode in WinPLOTR-2006

    - Some minor corrections in the code of "wfp2k" have been performed in order to
      produce a coherent behaviour when pure diffraction pattern calculations are
      asked. The program does not prompt anymore for an input data file whe it is not
      The user should be aware that the executable "wfp2k" may be much slower than
      the console version "fp2k". This is due to the high number of Windows/Xwindows
      resources used by the graphic part and for simulating a console using the internal
      editor of the Winteracter library. If one needs fast calculation it is suggested
      to use the console version of the FullProf executable in the setting of the toolbar
      or invoke directly the program from a console window.
      The use of the console version has also the advantage of no interference with
      the simultaneous use of other programs like Fp_Studio. The information is always
      displayed in the window irrespective of changing the active window with the mouse.

    - WinPLOTR-2006 has now the possibility for selecting the FullProf executable.
      The user has the option between the Winteracter version "wfp2k" or the console
      version "fp2k". Look into the menu "Options/Preferences..."
      A error introduced in the last distribution when changing the x-space has been

    - A new mode for working with 2D detectors is being implemented in WinPLOTR-2006.
      In the present version the program is able to read 2D detector data from the
      database of the ILL of the instruments: D9, D15, D10 and D19. A simple display
      (with zoom and some other facilities) of the different numors and frames is available
      just exploring the "2D menu" accessible from the "File" menu.

 >>   19   May    2007:   Corrections in the toolbar and Socabim format

    - Some misbehaviour concerning the invocation of the new version of FullProf from the
      toolbar has been corrected. The ckecking for recognizable files has been also updated.
      When ambiguities may arise the toolbar ask the user for the desired action.
      More documentation has been added to the toolbar help menu.

    - From now, reading a UXD file (Socabim format) from FullProf or from WinPLOTR-2006
      converts automatically the data to total counts in case of data given in counts
      per second (CPS). If the old WinPLOTR (Windows) is used the program always asks (in
      case of CPS data) for representig "counts" or "counts per second". The first option
      must be selected if one wants to save data (for instance background points) to be
      used with FullProf.

 >>   8    May    2007:   New version of FullProf. Template CDR file. Fp_Studio

    - The current version of FullProf has been updated to:

      ** PROGRAM FullProf.2k (Version 4.00 - May2007-ILL JRC) **'

      A new executable of FullProf called "wfp2k.exe" in Windows and "wfp2k" in Linux has
      been recompiled and modified according to the Winteracter library. In Windows this
      executable replaces the old one compiled with the RealWin library.
      The console version, called "fp2k.exe" (Windows) and "fp2k" (Linux), has also been
      updated and continue to be distributed in order to allow scripting ways for running
      the program.

      The program "wfp2k" can be directly invoked from the FullProf Suite Toolbar, by clicking
      directly on its icon, on a desktop shortcut, or by entering its name (without quotes)
      in a windows shell. It can also been invoked from whatever version of WinPLOTR.

      We assume that the program is invoked from the Toolbar. If no PCR file is loaded into the
      Toolbar clicking on the FullProf button opens the program and it appears as a white split
      window with the following menu items:  "Load", "Edit PCR", "Mode", "Run" and "Exit".

      The "Load" menu selects a PCR file and, if the corresponding data/int file exists or it
      corresponds to a multipattern file, automatically runs the job. The upper part of the
      window shows the traditional scroll lines informing about the calculations and the bottom
      part shows the diffraction pattern.

      When the job finishes the user can zoom on the graphic part. If the user clicks on the
      "Run" menu, the program executes another time the same PCR file.
      Clicking on "Edit PCR" invokes the program EdPCR with the current PCR file as argument,
      so the user can perform modifications before re-running the program.

      The program remains open until the user selects "Exit" or a fatal error condition appears
      somewhere during running the job. The user can change the PCR file just selecting another
      time the "Load" menu.

      The program starts always in the "normal" mode. Selecting the menu "Mode" the user can
      select the "Sequential" mode for running a set of data files as a function of temperature
      using a starting PCR file (see notes of 20 November 2005, 29 April 2004 and of 10 February
      2004). If the "Sequential" mode is selected, the "Load" menu makes appear a dialog window
      asking for the name of the starting PCR file, the codes of the data files, their extension,
      and the numbers of the files to be treated. Options for saving intermediate files are also
      provided. When the program runs in sequential mode the different diffraction patterns are
      displayed in the graphic windows.

      In order to display the diffraction patterns, the program automatically changes Ls2 to the
      value 4 for the first pattern. This has some incompatibilities with the use of other values
      of Ls2. Only the case of simulated annealing when one wants to write the file "simann.fst"
      (see note of 14 July 2004 and the recent manual of FullProf Studio) has been extended to
      accept the values Ls2= 4, 5. For using the other options one has to run the console version
      of FullProf: fp2k

    - A template CDR-file is now automatically created when using the option to generate
      a file *.pow for XLENS (see note of 30 March 2007). The user has to introduce the
      content of the unit cell according to the rules given in the XLENS manual.

    - A bug in the generation of the *.fst file for FullProf Studio in the case of using
      time reversal operators for describing the magnetic structure has been corrected.
      No magnetic symmetry operators were written in the *.fst file.

 >>  10   April   2007:   New version of Fp_Studio able to display polyhedra.

    - The present version of Fp_Studio is able to display polyhedra. This part
      is still under testing and soon a more complete version with all the
      GUIs options operative will be distributed. For the moment the only keyword
      to be learn is

        POLY [label] [color R G B A] [EDGES] [RADIUS x.x] [EDGECOL R G B]

      At present it works only when the CONN or BOND commands have previouly been
      defined for the central atom.

ATOM BA    BA      0.50000  0.50000  0.00000   nodisplay
ATOM HO    HO      0.50000  0.00000  0.20243
ATOM NI    NI      0.00000  0.00000  0.00000
ATOM O1    O       0.00000  0.24332  0.14900
ATOM O2    O       0.50000  0.00000  0.00000
bond NI O1 0 2.3
bond NI O2 0 1.85
CONN HO O 0 2.6
poly NI color 0 1 1 0.5
poly HO edges radius 2

      The two commands "poly" instruct the program for displaying polyhedra around
      NI and HO atoms. Notice that the HO polyhedra will have the same color as the
      central atom (default) and the polyhedra will be emphasized using edges. The
      polyhedra around the NI atoms have a different color RGB=011 than the default
      color for the central atom, moreover the pohyhedra will be transparent (A=0.5).
      For more details consult the new version of the manual.

 >>  30  March    2007:   Toolbar for accessing the programs. New FullProf Suite.
                          Support for XLENS/07 from Jordi Rius

    - A toolbar for accessing the whole set of program of the FullProf Suite has been
      developed and it is now distributed in the package. Some utilities, like DataRed
      and CheckGroup are now accessible from the toolbar and have a GUI. The name of
      the executable is "tfp.exe" in Windows and "tfp" in Linux. It can be invoked from
      a shell window or from the shorcut generated by the installer (Windows). This
      last shorcut is the only one created by the installer, if the user prefers to
      have a direct access to WinPLOTR or WinPLOTR-2006 he(she) should do that manually.
      All the programs of the FullProf Suite are accessible from the Toolbar

      The first thing the user should do after opening for the first time the toolbar
      is to go to the "Settings" menu and fill up the fields of the opened dialog.
      It is important to conform to the correct syntax of the programs to be run. For
      instance, for running FullProf directly from the toolbar the name of the program
      should be "fp2k" in Linux or "wfp2k.exe" in Windows. If the program to be run
      (an Editor, for instance) is not in the PATH the complete name should be
      given, e.g.: "C:\Program Files\Crimson Editor\cedt.exe"
      The default browser for Windows is "C:\Program Files\Mozilla Firefox\firefox.exe"
      and for Linux "mozilla".
      This is still under testing.

    - The program XLENS/07 designed for solving crystal structures from single crystal
      and powder diffraction data are now accessible from the FullProf Suite. For details
      concerning XLENS the user is asked to contact Jordi Rius at: jordi.rius@icmab.es

      The program XLENS/07 will be distributed within the FullProf Suite (at present
      a testing version is distributed). The program and manual are accessible from the
      FullProf Suite Toolbar. The input files of extension "*.cdr" are recognized by the
      FPS toolbar and as soon as they are loaded clicking on the XLENS button launches
      the program for the loaded file. Clicking on the GFourier button on the Toolbar
      the program displays automatically the MAP file generated by XLENS.
      Running FullProf in profile matching mode (Le Bail fit: Jbt=2) and putting More=1
      and Jvi=12, the program generates a file of extension POW that is directly readable
      by XLENS for trying to solve the structure. See manual of XLENS for details about
      its content.
      Remember that the user can control the degree of overlap for clusters by changing
      the default values of "RMub" and "RMuc" parameters in the same line as "Jvi". See
      the manual of FullProf for details. For Jvi=12 the same criterion as for Jvi=11 is

      In the future a GUI will be developed in order to handle the input control file.

    - A bug in the calculations with the new way of working with multiple single crystal
      patterns appeared in some circumstances. Moreover the calculation of the global chi
      square was not performed. A re-writting of a part of a subroutine has corrected both

    - The current version of FullProf has been updated to:

       ** PROGRAM FullProf.2k (Version 3.90 - Mar2007-ILL JRC) **'

 >>  16  February  2007:   Bug in spherical description of magnetic moments
    - A bug in the calculation of the components of magnetic moments along the
      crystallographic axes for triclinic cells with strong departure of angles
      from 90 degree, and when the spherical description was used, has been

    - The text of the note of 8 February 2007 has been changed.

 >>  9  February  2007:   New facility for quantitative analysis
    - It is now possible to create a database using FullProf for quantitative
      phase analysis. One can calculate the structure factors of a particular
      crystalline phase and store them in a file using HKL=5 (see note of 3 July
      2003). A new line containing the space group and the cell parameters has
      been included. The created file can be renamed arbitrarily and the file
      can be read back by a job with NAT=0, JBT=-3 and IRF=2. After the name of
      the phase, and using the COMMANDS instructions, one can put the name of the
      file to be read after the keyword FILE_HKL (not case sensitive!). The format
      of the command is:

        FILE_HKL n_pat my_hkl_file_name

      Where n_pat is the number of the pattern for wich the structure factors
      file named "my_hkl_file_name" is given. If the space group and the cell
      parameters do not coincide with what is written in the file my_hkl_file_name
      the stored values are re-copied to the PCR file. The cell parameters are
      re-copied only in the case the sum of the absolute differences is greater
      than 4. Otherwise the parameters of the PCR file are kept.
      In the following example the space group and cell parameters are imported
      from the file "quant.hkl"
!  Data for PHASE number:   1  ==> Current R_Bragg for Pattern#  1:     0.23
My Phase name
..... (other commands)
file_hkl 1 quant.hkl
..... (other commands)
!Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth       ATZ    Nvk Npr More
   0   0   0 0.0 0.0 1.0  -3   2   0   0   0       2147.799   0   7   0
P 1                     <--Space group symbol
!-------> Profile Parameters for Pattern #  1
!  Scale        Shape1      Bov      Str1      Str2      Str3   Strain-Model
  13.492       0.00000   0.00000   0.00000   0.00000   0.00000       0
    11.00000     0.000      .000     0.000     0.000     0.000
!       U         V          W           X          Y        GauSiz   LorSiz Size-Model
   0.0161020  -0.00158    0.00291   0.000000   0.000000   0.000000   0.000000    0
      0.000      0.000      0.000      0.000      0.000      0.000      0.000
!     a          b         c        alpha      beta       gamma      #Cell Info
   0.00000   0.000000    0.000000  90.000000  90.000000  90.000000
   31.00000   41.00000   21.00000    0.00000    0.00000    0.00000

 >>  8  February  2007:   Change in extinction coefficients for Ext-Model=4
    - An internal constant has been changed from 0.000001 to 0.001, for the
      case of neutron diffraction, so that the coefficients for anisotropic
      extinction should be divided by 1000.
      This has been performed in order to get more manageable numbers. This
      affect only the treatment of single crystal data in which Ext-Model=4
      and neutron diffraction. The coefficient remains equal to 0.000001 for
      X-ray single crystal diffraction.

    - An error re-writing the codes of the domain fractions in single crystal
      work in the new generated PCR file has been corrected.

 >>  25  January  2007:   Simulated annealing with magnetic single crystal domains
    - The simulated annealing procedure for solving magnetic structures using
      single crystal data possesing magnetic domains has been fully implemented
      The method is still under testing but the user can readily use it by
      using one additional prescription with respect to the normal work with
      simulated annealing.
      In the simulated annealing PCR file the user should include the population
      of domains as free parameters in the list (except the last one, as for least
      squares) and put as negative the "step" values in the list. This is for
      indicating the program to make always the constraint that the sum of all
      domain populations is equal to 1. If the user wants to start with a given
      population of domains the given values should verify that the sum is 1.0

. . . . . . . . Relevant portion of the PCR file
My Magnetic phase name
 magdom   u, v, w, 0.1  :   0.20000   0.20000   11.00   21.00
 magdom  -v, u, w, 0.1  :   0.20000   0.10000   31.00   41.00
 magdom   u,-v, w, 0.1  :   0.10000   0.20000   51.00    0.00
!Nat Dis Mom Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth       ATZ    Nvk Npr More
   3   0   0 0.0 0.0 1.0   1   4  -1   0   0          0.000  -1   7   0
. . . . . . .  .
! Limits for selected parameters (+ steps & BoundCond for SA):
   1      0.0000      1.0000     -0.0200   0  Pop_MagD_1
   2      0.0000      1.0000     -0.0200   0  Pop_Chir_MagD_1
   3      0.0000      1.0000     -0.0200   0  Pop_MagD_2
   4      0.0000      1.0000     -0.0200   0  Pop_Chir_MagD_2
   5      0.0000      1.0000     -0.0200   0  Pop_MagD_3
! T_ini   Anneal  Accept NumTemps NumThCyc InitConf
  1.0     0.900   0.000001     200      0        0
! NCyclM   Nsolu Num_Ref Nscalef  NAlgor
      50       1     100       1       0
! ISwap     Var-Real/Imag
       0       0

    - A new output file of name "codfil"_mdom.hkl is written when hkl=10 and there
      are some MAGDOM commands in the PCR file. The description of domains and the
      list of contributions of each domain to the total square of the magnetic interaction
      vector is written during the first cycle of refinement.

    - A merged reflection list for magnetic structures containing only the independent
      reflections for a particular magnetic model can be generated by putting the
      command MAG_MERGE in the PCR file. The name of the file is "codfil"_nph_merged.int,
      where nph is the number of the phase.

 >>   8  January  2007:   New way for combining powder and single crystal refinements
    - Up to now the way for doing a mixed, single crystal + powder, refinement
      was to use Cry=0 and duplicate artificially the crystallographic phase to
      be refined and including Irf=4 in one of the phases. This was available in
      FullProf before introducing the multi-pattern option and is still available.
      A more transparent way, without need of repeating the phase, can now be used.
      One can declare that a particular diffraction pattern contains only integrated
      intensities, the new variable Int=1 means that the corresponding pattern
      consists of integrated intensities. The corresponding Irf variable concerning
      the refined phase should be equal to four (Irf=4). All the items characteristic
      of a powder diffraction pattern (lambdas, 2thmin, 2thmax, zero, background,
      excluded regions, etc) should not be given in the PCR file for the pattern
      having Int=1.
      This option extends also the single crystal refinements. For instance one can
      use a single phase and a series of different data collections to be treated as
      different patterns.
      An example has been included in the distribution of FullProf.

    - The current version of FullProf has been updated to:

       ** PROGRAM FullProf.2k (Version 3.80 - Jan2007-ILL JRC) **'