Full Year 2016
----------------------
>> 6 December 2016: New version of the FullProf Suite: Magnetic symmetry modes,
the programs MolPDF and Mag_SymmCal have been added to the Suite.
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Extensive changes have been introduced in this new version of the FullProf Suite, the
most important changes from the point of view of the user are the following:
- The program MolPDF for refining G(r) using restraints has been incorporated in the
FullProf Suite Toolbar. Examples and documentation are accessible in the Examples
directory and the "Help > Manuals > PDF Files" menu of the toolbar. The old program
Cal_PDF has been removed because MolPDF does the same work besides the refinement
capabilities. The use of Cal_PDF from WinPLOTR-2006 is unchanged except that the
running program is MolPDF.
The program is able to refine a crystal structure against the provided G(r) with
special things like a sharpening factor for intra-molecular distances and a distribution
of spheres for nano-crystals of quasi-amorphous samples.
The program is still in a testing stage and progressive changes will be performed
in order to improve it.
- The program Mag_SymmCal has been also included in the toolbar within the button
of the Crystallographic Calculator. This program provides information on Shubnikov
groups, as the old program Mag_Info but within a GUI; it will be progressively
developed for including new capabilities in the future.
- Now FullProf incorporates the new option Jbt=-6, Isy=2 that include magnetic symmetry
modes. Similarly to the option Jbt=6 for structural symmetry modes, the new option
allows to refine amplitudes of displacive and magnetic modes. FullProf produces at
the end of the refinement an mCIF file using the classical description of Shubnikov
groups with atomic coordinates and magnetic moments. This option is particularly
interesting when we try to detect the changes in the crystal structure when magnetic
order sets up.
At present only ISODISTORT produces an output file for FullProf with the proper
format to be run. The user has to provide a CIF file with the content of the crystal
structure in the paramagnetic state and ask to output displacive and magnetic modes.
One of the options in ISODISTORT is to output a PCR template that must be adapted by
the user to the particular neutron data being used.
- Some changes have been performed in the program FAULTS (mainly for single crystal scans)
and now a proper reference for citing it is available:
"FAULTS: a program for refinement of structures with extended defects"
Montse Casas-Cabanas, Marine Reynaud, Jokin Rikarte, Pavel Horbach, and
Juan Rodriguez-Carvajal.
Journal of Applied Crystallography 49, 2259-2269 (2016)
http://dx.doi.org/10.1107/S1600576716014473
- Minor changes have been also done in the toolbar, FP_Studio and WinPLOTR-2006 in order
to adapt them to the new programs and outputs.
- Bugs may have been introduced with the new changes. We expect the feedback
of the users for correcting them as soon as possible.
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>> 21 July 2016: New version of the toolbar. Some changes in FullProf.
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- New menu in the toolbar: "Edit Results". This menu allows to quickly edit files
related to the loaded file in the toolbar. It takes the code file string (codefile)
and asks for opening files of the form codefile*.*
- Now FullProf calculates also the net magnetization (vector and module) per asymmetric
unit for the case JBT=10, Isy=2. The net magnetization per magnetic unit cell is divided
by the multiplicity of the general position of the Magnetic Space Group.
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>> 12 July 2016: New version of mCIF_to_PCR. Correction of bugs.
----------------------
- The mCIF_to_PCR program has been changed in order to generate a pure
magnetic phase in case that the mCIF file contains only magnetic atoms.
FullProf has also been changed in order to calculate only the magnetic
contribution in this case. This allows to use JBT=10, Isy=2 in a pure magnetic
phase. The keyword "Mag_Only" (without quotes) is written in the name of the
phase (or in the command instructions) to allow the calculation of only the
magnetic contribution in case the mCIF file contains only magnetic atoms
(all atoms have moments different from zero).
- A bug in writing the mcif file for hexagonal bases (with wrong time inversion
in some operators) has been corrected.
- Changes in BasIreps program have been undertaken, for the moment a short output is
now available.
- Improvements in the management of mCIF files using VESTA. If no CIF, PGRID or
GGRID files are found on clicking on the toolbar VESTA button, then mCIF files
(of the form codefilen.mcif, with n=number of the phase: n=1,2,3) are considered
to be directly passed to VESTA.
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>> 27 May 2016: Correction of bugs in the new version of FullProf (JBT=10, ISY=2)
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- The re-written output PCR file for JBT=10, ISY=2 contained spurious lines. The single
crystal version of this new option was not properly working. Now these bugs have
been corrected.
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>> 19 May 2016: New version of mCIF_to_PCR and FullProf. New utility: CIFs_to_PCR
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- The console utility mCIF_to_PCR has been changed in order to produce a combined
nuclear and magnetic phase (JBT=10 and ISY=2) with reduced set of symmetry
operators of the corresponding Shubnikov group. The utility mCIF_to_PCR needs
as input a magCIF file (*.mcif) coming from the Bilbao Crystallographic Server
or from ISODISTORT. The the nuclear and magnetic structures are described within
the magnetic unit cell.
- The new option JBT=10 + ISY=2 in FullProf calls a new subroutine calculating the
nuclear and magnetic structure factors when both nuclear and magnetic structures are
described using a common Shubnikov group in and arbitrary setting. The generation
of reflections is done using the full set of symmetry operators. Depending on the
type of magnetic group the reflections are classified with an index ind_hkl taking the
values: 0 -> pure nuclear reflection, 1 -> pure magnetic reflections and 2 -> nuclear
and magnetic reflection.
- The program WinPLOTR-2006 has been changed in order to visualize the different types
of reflections using different colours: 0 -> green, 1 -> red, 2 -> blue.
- The program FullProf generates now a full mCIF file at the end of refinement when
using the option JBT=10 + ISY=2, this file of name "codfilen.mcif" (with codefil = code
of the PCR file, n = number of the phase) can be directly read by VESTA to display the
crystal and magnetic structure.
- The version of FullProf has been updated to:
**********************************************************'
** PROGRAM FullProf.2k (Version 5.80 - May2016-ILL JRC) **'
**********************************************************'
- A new utilitily merging several CIF files into a unique multiphase PCR file has been
created in order to facilitate quantitative phase analysis. The program is presently
accessed from a terminal and needs as input a buffer file with the names of the CIF
files to be transformed or a single PCR file. The program is invoked in the terminal as:
My_Prompt> CIFs_to_PCR my_buffer_file.buf
or
My_Prompt> CIFs_to_PCR my_CIF_file.cif
If one wants to include an instrumental resolution function file into the generated PCR file
two more arguments are needed. The first one is the number corresponding to the
variable 'Res' (type of IRF file) and the second is the name of the IRF file.
Examples:
My_Prompt> CIFs_to_PCR my_buffer_file.buf 8 LaB6.irf
or
My_Prompt> CIFs_to_PCR my_CIF_file.cif 1 mydiff.irf
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>> 29 February 2016: New options in the Toolbar and Mag_Info. Corrections of some bugs.
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- The console utilities Mag_Info, Mol_tpcr and mCIF_to_PCR are now accessible from
the menu Programs in the toolbar. If the appropriate file is loaded into the toolbar
for Mol_tpcr (*.cfl) or for mCIF_to_PCR (*.mcif) the programs are executed with those
files as arguments as soon as the menu is selected.
- The "File" menu in the toolbar has been re-organized.
- In the console utility Mag_Info a new option for converting the standard setting
of magnetic space groups to a user-given setting is now available.
- Invoking the program TREOR from WinPLOTR-2006 was not producing a PCR file for
FullProf even if a solution was found. Now this misbehaviour has been corrected.
- In output CIF and CFL files, time to time (mostly with synchrotron data of
very high resolution), some cell parameters were written wrongly with stars
(***..*) like if a bad format was used. This has now been corrected.
- A version for 32-bits XP-compatible is now distributed independently for
making the new versions of the programs to be run in old PCs with Windows XP.