Full Year 2023
----------------------
>> 22 November 2023 : FullProf accepts now tab characters in the PCR file
----------------------
- New versions of the FullProfAPP for Windows and Linux from 15 November.
- FullProf has been modified in order to accept "Tab" characters in the PCR file.
Before reading the lines the program check for the presence of those hidden
characters and transform them into spaces.
- WinPLOTR-2006 can now export data in *.xys format previous the application of a
multiplier to profile intensities and the corresponding sigmas.
- A bug resulting in an "access violation / segmentation fault" error when trying to
convert standard settings of magnetic space groups to some current settings determined
by the user after running ISODISTORT has been corrected.
- The database "magnetic_data.txt" by Harold Stokes and Branton Campbell containing
now the Unified notation (UNI) for magnetic space groups has been updated. Notice
that the programs using this file cannot read anymore the previous versions of the
file.
----------------------
>> 27 October 2023 : New versions of the FullProfAPP for Windows and Linux
----------------------
- New versions of the FullProfAPP for Windows and Linux correcting some small
bugs and adding new options. Details can be read in the documentation of
FullProfAPP: fullprofapp.readthedocs.io/en/stable/
- Correction of some minor bugs on the PCR file for some values of the GEOM
keyword in IRF files. Improving some aspects of the IRF files to avoid overriding
of some GEOM values given in the IRF file with values read from the PCR file.
Now the values in IRF file have priority over the values given in the PCR file.
The explicit type of geometrical conditions provided in the IRF file are now output
in the *.out files for all cases.
----------------------
>> 24 October 2023 : Correcting WinPLOTR-2006 for reading XRF files
----------------------
- XRF files generated by Esmeralda were not read with the latest version
of WinPLOTR-2006. This has been now corrected.
----------------------
>> 18 October 2023 : Adding anomalous scattering in FAULTS
----------------------
- Up to now the anomalous scattering in FAULTS was not used. This was
an heritage of DIFFaX. Now, the anomalous scattering is taken into
account in the same way as in FullProf if the keyword "anomalous_sc".
accompany the "RADIATION" instruction
The corrections Delta_f' and Delta_f'' are taken automatically from the
internal tables of CrysFML.
- In WinPLOTR-2006, the reading of a buffer file with ISIS format was
not correct (it was necessary to open the files as with XYSYGMA format
Ins = 10, instead of Ins=14). This has now been corrected.
- Updating mCIF_to_PCR
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>> 20 September 2023 : Minor improvements in Toolbar
----------------------
- A new file summarizing the available commands in the PCR file has
been added to the Toolbar. The file is called FP_Commands.pdf and
has bee written by T. Roisnel.
- The version of WinPLOTR has been updated
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>> 22 August 2023 : Minor improvements in FullProf and Toolbar
----------------------
- The mCIF files generated by FullProf, when using Shubnikov groups, include
now the spherical components of the magnetic moments with their standard
deviations even in the case the refinement has been performed in crystallographic
axes components. This part of the file is commented because the major
structure displaying programs, like VESTA and JMOL, cannot interpret them yet.
The angles are given in degrees.
- The "Edit Results" menu of the FullProf Suite Toolbar is now able to
remember that a change of directory has occasionally been done. The
opening dialog correspond now to the actual working directory.
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>> 4 August 2023 : New version of the FullProfAPP executables for Linux and Windows
----------------------
- A new version for Windows and Linux of the Python interface for running FullProf has been
put in the Download page of the FullProf Suite site. The new version allows the use of all
the processors existing in the computer, gaining a factor four in the process of automatically
determining the phases present in a diffraction pattern.
----------------------
>> 13 June 2023 : Changing the way of working with Fourier filtering in FullProf
----------------------
- Up to now the value of FWINDOW for treating the background in FullProf (Nba=-2) was
not constrained. This produces an interference of the background with the structural
model due to the tendency of the dynamic background (stored in the file codefil.bac)
to fit high frequency oscilations if FWINDOW is small.
Now the minimum value of FWINDOW is Npoints/6. It is corrected automatically by the
program if the user provides a lower value. Moreover an additional variable, called
win_cyc, should be provided together with the filtering window. The meaning of win_cyc
is the following: the Fourier filtering is applied only for cycles verifying that
mod(icycle,win_cyc)= 0.
An example of the relevant part of the PCR file is:
..........
!Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut
0 7 2 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1
!
!Ipr Ppl Ioc Mat Pcr Ls1 Ls2 Ls3 NLI Prf Ins Rpa Sym Hkl Fou Sho Ana
0 2 0 0 1 0 4 0 0 1 0 0 0 0 4 0 0
!
! Lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz 2nd-muR -> Patt# 1
1.540600 1.544300 0.50000 40.000 20.0000 0.7998 0.0000 180.00 0.0000 0.0000
!
!NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD Sent0
14 0.20 1.00 1.00 1.00 1.00 20.0000 0.010000 120.0000 0.000 0.000
!
!
26 !Number of refined parameters
!
! Zero Code SyCos Code SySin Code Lambda Code MORE ->Patt# 1
-0.00613 31.0 0.00000 0.0 0.00000 0.0 0.000000 0.00 0
!
1500.00 2 ! Window for Fourier filtering & win_cyc for Pattern# 1
.........
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>> 9 June 2023 : Correcting an error in the output of PRF file for SXtal multiphase
----------------------
- The indices of the reflections output in the PRF file were wrong for single crystal
jobs using multiple phases. This has now been corrected.
- The output of symmetry modes using magnetic atoms has been changed in the SUM files.
----------------------
>> 12 May 2023 : DLL for Get_Data missing. Pair Fe4+ -- O2- added
----------------------
- In the previous distribution the libmmd.dll was not distributed. This DLL is used
by the program Get_Data for reading NeXus files from the ILL database.
- The pair Fe4+ -- O2- has been added to the database for calculating Bond-Valence sums.
The value has been obtained from the article: IUCrJ (2017) 4, 614–625, by Haomin Chen
and Stefan Adams (Supporting information).
----------------------
>> 13 April 2023 : Changing the behaviour of Fourier filtering in WinPLOTR-2006
----------------------
- In order to eliminate border effects, the input array for Fourier filtering has
been extended on the left and on right by N/4 values by the appropriate folding.
N is the input dimension of the array. The filtered array has the same dimension
as the input array: N.
- The multipattern behaviour when multiple names are identical has changed. The
possibility of putting in the same file several patterns, or several banks in
the IRF file, has been restricted to TOF diffractometers. In other cases when
the input file (pattern or IRF) is repeated, the file is closed at the end of
reading and and re-open if needed. This affects CIFs_to_PCR and FullProf.
----------------------
>> 27 March 2023 : Correcting a bug in the magnetic form-factor of Dy3+
----------------------
- The coefficients of the form factor of Dy3+ stored in the internal tables of
FullProf (those of CrysFML) were incorrect. The value of the form-factor JDY3 at
sinTheta/Lambda=0 should be 1, and the value was 1.13. This error was noticed
by Rebecca Sally from NIST, who kindly sent me the corrected coefficients. This has,
as a consequence, that the value of the magnetic moment of Dy3+ ions estimated using
the program FullProf was underestimated. The overall magnetic structure is, however,
not affected by this error. The correct value of magnetic moments should be obtained
approximately by multiplying the obtained value by 1.13, the best is to use the new
version of FullProf and redo the refinement.
----------------------
>> 14 March 2023 : New Get_Data
----------------------
- The program Get_Data, making the data reduction of the ILL powder diffractometers,
has been updated to read Nexus files, moreover it incorporates two different methods
for integrating the data of D2B. The GUI accessible from WinPLOTR-2006 has also
been updated to take into account the changes in the new data produced by the NOMAD
instrument control program.
- Other minor changes have been performed in different programs.
----------------------
>> 02 February 2023 : Errors in the previous distributions
----------------------
- The distribution of November 2022 and that of 19-26 January were corrupted by
a mistyping having as effect that there was impossible to refine phases described
using MSG. This was not affecting symmetry modes and superspace refinements.
This has been corrected now.
----------------------
>> 19 January 2023 : Correcting the reading of PIR_data.txt by GBasIreps.
----------------------
- The current version of the FullProf program has been updated to:
**********************************************************
** PROGRAM FullProf.2k (Version 7.95 - Jan2023-ILL JRC) **
**********************************************************
- The reading of the table of physically irreducible representations was
not correct in many cases. Additional spurious irreps were added in the
output of BasIreps. Now this has been corrected.
- The screen output of MCIF_to_PCR was indicating "Acentric" irrespective of the
real centrosymmetry of the superspace group. This is now corrected.