Full Year 2024
----------------------
>> 24 December 2024 : Correcting minor bugs
----------------------
- An error introduced in the new version of CrysFML converting numbers to the format Num(sigma) has
been corrected.
- The position in the PCR of the size broadening of harmonics using MSSG has been changed. The note
of 6 April 2022 has been changed as a consequence.
----------------------
>> 2 December 2024 : Adding the magnetic form-factor of Re6+ (). New version of mCIF_to_PCR
----------------------
- The magnetic form-factor of Re6+ (MRE6), according to Popov et al. J. Phys.: Condens. Matter 16 (2004)
135-145, has been included in the internal tables of CrysFML/CrysFML08.
- A provisional correction to mCIF_to_PCR has been included to avoid crashes when the loop with atom types
alone is given.
----------------------
>> 22 November 2024 : Small change in CIFs_to_PCR
----------------------
- The format of the PCR file generated by CIFs_to_PCR for a single pattern was always of
the classical type. Now, if in the name of the data file of the first pattern appears the
path, the format of the PCR file is that of multiple patterns even if there is only one
pattern.
----------------------
>> 7 November 2024 : Changes in the calculation of Magnetic R-Factor
----------------------
- The calculation of Magnetic R-Factor has been changed in order to be close to the value provided
in the last cycle before stopping. The change has been applied because, when using difference
patterns, the calculated value was unreasonably high due to a division by a small number (threshold)
for some points in the profile of a weak reflection.
- Minor aesthetic changes have been also made in the output files.
----------------------
>> 28 October 2024 : Correcting a bug in P1 mCIF files generated by FullProf
----------------------
- The mCIF file generated by FullProf for commensurate magnetic structures was wrong.
The propagation vector was always zero due to an accidentally deleted line in the code.
This file was, anyway, a testing output. The alternative was to output an mCIF file using
FullProf Studio, that was already correct. Now this bug in FullProf has been corrected
----------------------
>> 22 October 2024 : Changes in FullProf, WinPLOTR-2006 and mCIF_to_PCR
----------------------
- The condition of giving the first and second atom (in the same positionfor) as fully occupied site
for calculating the factor for true occupancy from the provided occupation factors has been removed.
If one is using "convenient" (related to chemical stoichiometry) occupation factors, the FIRST ATOM
should be fully occupying the site OR the FIRST ATOM and ALL THOSE OCCUPYING THE SAME POSITION should
provide a fully occupied site.
- Changes have been made in WinPLOTR-2006 and FullProf for allowing the saving of *.out files in
sequential refinements. Adding a new lower saturation value in preferences for contour plots.
- Changes in BasIreps in order to conserve the names of the irreps when using the tabulated irreps.
- Changes in FullProf for forcing a proper generation of *.spr files in Le Bail fits when starting
from Irf=0,-1.
- The maximum number of angle and distance restraints has been augmented to 3500.
- Changes in mCIF_to_PCR to provide as last arguments the keywords "no_wait" and "mag_only" arguments.
Moreover, when changing a pre-existing PCR file the name of the new PCR can be provided as an additional
argument after the number of the phase to be changed.
An example invoking the program from a terminal is:
prompt> mCIF_to_PCR my_mcif_file.mcif my_PCR_tobechanged.pcr 3 my_new_PCR.pcr no_wait mag_only
This allows to use mCIF_to_PCR in scripts for converting many *.mcif files in a simple run of the script.
- The current version of the FullProf program has been updated to:
**********************************************************
** PROGRAM FullProf.2k (Version 8.10 - Oct2024-ILL JRC) **
**********************************************************
----------------------
>> 16 August 2024 : Changes in WinPLOTR-2006 and mCIF_to_PCR
----------------------
- The behaviour of WinPLOTR-2006 has changed when a PRF file is loaded. If one is running FullProf for refining
a diffraction pattern and WinPLOTR-2006 is opened, the program updates automatically the new PRF file if the
names coincide.
- mCIF_to_PCR has been changed in order to modify a previous PCR file already existing. The template of the PCR is
maintained and the previous PCR file is changed by appending the item "_mod" before the extension. For doing that,
the program should be invoked in a terminal with up to three arguments: name_of_mcif, name_of_pcr and the number
of the phase (integer) to be replaced.
Example:
prompt> mCIF_to_PCR my_mcif_file.mcif my_pcr_file.pcr 3
With the above command two files are generated: my_mcif_file.pcr (template) and my_pcr_file_mod.pcr (modified PCR)
The template PCR file can be also be changed if a file named "inst_pcr.inf" exist in the same directory as the
input mCIF file. An example of the file "inst_pcr.inf" is given below:
Example of inst_pcr.inf:
! Comments may be included alone or at the end of lines starting with !
! If some item is lacking, the program takes default values.
lambda 1.98 !keyword for Wavelength and value
thrange 2.0 0.05 120.0 !keyword for Two-theta range and values: 2theta_ini step 2theta_fin
uvwxy 0.176002 -0.197806 0.091452 0.000000 0.030076 !keyword and values of U, V, W, X, Y
instrm 10 !keyword for the format of the data and value, in this case columns of x,y sigma
background 6 !keyword for background and number of data points provided just below
2.0 123.4
10.0 80.2
40.0 71.4
70.0 68.5
100.0 68.0
120.0 67.2
----------------------
>> 27 July 2024 : The meaning of sig_Q in TOF has been changed
----------------------
- The dependency on D-spacing of the Gaussian variance (Sigma^2) component of the TOF peak-shape has been changed after
discussing with Qiang Zhang (responsible of POWGEN). The formula presented in note of 10 January 2021, has been
changed consequently. The final formula is now: Sigma^2 = sig_2 * D^4 + sig_1 * D^2 + sig_0 + sig_q * D
----------------------
>> 18 July 2024 : The first wavelength can be refined if two wavelengths are provided in the PCR file
----------------------
- Up to now, FullProf was able to refine the single wavelength provided in the PCR for powder diffraction.
If two different wavelengths are provided, the first one can now be refined without forcing the second one
to be equal to the first.
----------------------
>> 29 June 2024 : Problems with the "ifx" version of FullProf for TOF
----------------------
- The new Intel compiler "ifx" produces FullProf executables that may fail in treating TOF neutron data.
The compiler "ifx" works quite well in general, however it has been observed that it produces NaN output
when running on certain TOF input data, whereas the classic "ifort" executable works perfectly on the same
data and pcr files.
We do not know presently the reason of this misbehaviour. For the moment we will continue offering the
two types of distributions "ifort" and "ifx" if order to check for other possible failures of "ifx"
executables. People working usually with TOF should use the "ifort" distribution.
----------------------
>> 25 June 2024 : Improvements in Le Bail procedure, changes in DICVOL, Mol_tpcr, WinPLOTR-2006, etc.
----------------------
- In order to avoid negative small reflections when the background is overestimated the minimum intensity
allowed in Le Bail fits is now fixed to: 10^(-6)* Imax.
- WinPLOTR-2006 has been modified to generate properly the DICVOL input file after peak-search when
the wavelength is user-provided.
- The generation of the PCR file by DICVOL has been modified in order to use the profile function number 7
(TCH pseudo-Voigt) instead of the profile number 5.
- The toolbar includes now, in the Programs menu, the program Mol_tpcr to generate part of PCR file when
using molecular fragments or rigid bodies. The program needs a CFL input file as described in the document
"FullProf-Restraints-RigidBodies.pdf", accessible from the "Help > Manuals > PDF Files >" menu of the toolbar.
This document refers to a tutorial that has now been included in the Examples directory of the FullProf Suite.
The new version of the program Mol_tpcr generates now three PCR files prepared for working with simulated annealing.
New options are described in the document FullProf-Restraints-RigidBodies.pdf.
----------------------
>> 20 June 2024 : Corrections of bugs.
----------------------
- In the versions of FullProf starting from April a bug was introduced concerning the names of
the variable parameters, that were absent in the output file when the refinement codes of the parameters
were re-attributed. This has now been corrected.
- The automatic constraints in magnetic moments when using non-standard setting of magnetic space groups (MSG)
with propagation vector within the ab-plane in trigonal/hexagonal paramagnetic parent groups were not correct
in some cases. This was introduced in January 2024 when changing the internal procedure, the previous algorithm
has been restored waiting for a more robust evaluation. The user should check these cases comparing with the
Bilbao Crystallographic Server (BCS). In case of disagreement, the user can remove the keyword “VARY mxmymz”
and apply the BCS constraints by putting manually the appropriate refinement codes.
----------------------
>> 10 June 2024 : Corrections of bugs.
----------------------
- In the last version of FullProf a bug was introduced in the generation of reflections for the
Laue class m-3m. This has now been corrected.
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>> 29 April 2024 : Corrections of bugs.
----------------------
- The windows versions of the program FullProf in the previous distribution were lacking the
menu and a black terminal was appearing. This has now been corrected.
----------------------
>> 17 April 2024 : Corrections of bugs. New Get_data
----------------------
- A new version of BasIreps has been included. This version correct a bug for centred cells
when using Physically Irreducible Representations. The previous version was ignoring the
centred character of the lattice multiplying the number of atoms in the primitive cell.
- Important changes have been introduced in the program Get_Data for the data reduction of
powder instruments at ILL. This program is accessible using as interface the program
WinPLOTR-2006 of directly from the command line.
----------------------
>> 26 January 2024 : New versions of FullProf and FullProfAPP
----------------------
- New versions of the FullProfAPP for Windows and Linux from 21 January.
- The current version of the FullProf program has been updated to:
**********************************************************
** PROGRAM FullProf.2k (Version 8.00 - Jan2024-ILL JRC) **
**********************************************************
- A second absorption parameter has been included for TOF and Iabscor=4.
This parameter is not currently refinable but it serves to avoid overcorrection
(too small transmission) for high wavelengths (high d-spacings). It represents
the minimum acceptable transmission coefficient. Its value can be manually adjusted
looking into the list of reflections in the output file at the column labelled CORR.
This is an empirical correction waiting for a better absorption correction formula