Full Year 2015
----------------------
>> 18 December 2015: Correction of a bug when using a database for quantitative analysis.
----------------------
- When using a database (see note of 9 February 2007) the last version of FullProf was not
providing the weight fractions of the different phases. This bug has been corrected now.
The error was introduced one year ago (see note of 4 December 2014) when the program
recalculates ATZ after refinement. Of course if there is no atom the calculation cannot
be performed.
----------------------
>> 11 December 2015: Improvements in WinPLOTR-2006, Faults and Bond_Str.
----------------------
- Files *.xrf generated by refinement option within WinPLOTR-2006, by Esmeralda Laue Suite and
other programs existing in CrysFML/Program_Examples
(http://forge.epn-campus.eu/projects/crysfml/repository/show/Program_Examples),
have been included in the *.prf QuickWiew option of WinPLOTR-2006.
- Better handling of restraint files generated by GBond_Str/Bond_Str has been implemented.
The user can control the name and the nature of the angular restraints by providing the
minimum angle needed for output.
- Various improvements and additions have been implemented in Faults.
See: http://forge.epn-campus.eu/projects/crysfml/repository/show/Program_Examples/Faults
----------------------
>> 19 November 2015: Correction of a bug in WinPLOTR-2006.
----------------------
- In the last version the improvement of the QuickView-PRF option of WinPLOTR-2006
a side effect making the generation of *.sat files for k_search not correct.
The information about the content of the PRF file concerning the cell and space
group was lost. This has been now corrected.
- Improvements in the "Playing" option of WinPLOTR (accessible when a buffer file has
been loade in the "Options" menu) has been also implemented. In particular the
temperature of each pattern is displayed during the dyanmic plotting.
----------------------
>> 16 November 2015: Improvements of WinPLOTR-2006, Get_Data, FullProf, etc.
----------------------
- Some improvements of the fitting option of WinPLOTR-2006 have been implemented.
In particular the possibility to display the individual components of the
calculated profile and to edit the *.pik file to change manually the number of
peaks or the number of background parameters. The changed *.pik file may be
loaded to pursuit the refinement.
- We have improved the QuickView option of PRF files within WinPLOTR-2006
- When there are several diffraction patterns in a XRDML file (from Panalytical) they
are summed before being displayed by WinPLOTR-2006 or by FullProf. The refinement
in FullProf is done against the summed pattern.
- Improvements in the interoperability of VESTA with FullProf when using multi-pattern
refinements.
- Correction of a bug when using JBT=+/-10 and time reversal symbols +1/-1 were used.
The error was only if space inversion was associated time reversal.
- New items in Get_Data (see the manual typing get_data in a terminal).
- The connectivity command for Fp_Studio has been modified in order to have the
behaviour required by VESTA. The instruction CONN (case insensitive) should be
followed by the chemical elements (without charges) in a format that makes the
first character uppercase and the second (if exists) lowercase. If the command
has been written in the PCR file, the output (*.fst, *.cif, *.vesta) will respect
the above conditions irrespective of the way the conn commands have been written
in the PCR. Remember that POLY commands apply to labels in Fp_Studio and they
apply to the first element in CONN commands. Example:
conn O Fe 0.0 2.4
poly Fe1
If the coordination polyhedron around Fe1 is made of O-atoms this polyhedron will
not be displayed because the correct conn command should be conn Fe O 0.0 2.4
- A new version of the FullProf Suite for Windows 64 bits is now distributed. Some
programs inside this version are in 32 bits (WinPLOTR, SuperCell, Wdicvol, Wtreor,
Wito) because the underlying GUI library (RealWin) is only available for 32 bits.
The version of FullProf has been updated to:
**********************************************************'
** PROGRAM FullProf.2k (Version 5.70 - Nov2015-ILL JRC) **'
**********************************************************'
----------------------
>> 15 October 2015: Corrections of a bug (LeBail-Simulated Annealing TOF)
----------------------
- In the previous version of FullProf there was a bug: the output *.int file
for TOF neutron powder diffration when using Le Bail fits was written with a format
that was incompatible with the reading for Simulated Annealing. This is
now corrected.
----------------------
>> 18 September 2015: Corrections and some extensions
----------------------
- In the output Fourier files (abs(fou)=4,5,6) a comment "Excl" has been added to
the reflections that have been excluded from the least squares refinement of
single crystal data.
- The output mCIF file in P1 has been extended long period (k,-k) structures (minimum component 1/8).
Protection of magnetic phases using hexagonal metrics for getting proper CIF files.
- Correction of small printing bugs (e.g. change to the newest database: magnetic_data.txt from
http://stokes.byu.edu/iso/magneticspacegroups.php).
- The program Faults outputs now VESTA files using the instructions for Fp_Studio.
----------------------
>> 26 June 2015: Change of the method calculating the spin density
----------------------
- The calculation of the spin density when using flipping ratios was long and
unrealiable due to the fact that overlap of atomic multipoles was not correctly
handled at using the full symmetry of the lattice. This affected only the
visualization of the density, not the calculations. The method of working in
direct space has been changed to using induced magnetic structure factors and
calculating the density for a full set of calculated reflections up to
sinTheta/Lambda=1, using FFT. This is more efficient and accurate.
The VESTA *.pgrid file is now correct and shows properly the spin density .
----------------------
>> 18 June 2015: Improvement of the fitting option for CW and TOF in WinPLOTR-2006
----------------------
- The fitting option of WinPLOTR-2006 is now completely operational.
The program outputs automatically a *.pik file that can be reloaded in
a subsequent session.
- The best way of working, for a first session, is to select the background
and peaks using the corresponding "Calculation" menu items and quitting
these options by disabling them without clearing the background or peaks.
Once these options are disabled going to the "Profile Fitting" submenu,
enabling it and then going directly to "Start/Repeat Refinement" item.
- If a *.pik file exists, after enabling "Profile Fitting", one can go
directly to the item "Load PIK/NEW file" to obtain the fitting dialog
and proceed to refinement after changing the refinement conditions.
----------------------
>> 10 June 2015: Improvement of the fitting option in WinPLOTR-2006
----------------------
- The fitting option of WinPLOTR-2006 has been improved. The observed-calculated
pattern does not disappear anymore after zooming. One can start the refinement
after a session of Background and Peak Search (disabling these options without
clearing after selection) that are retained for the session of peak fitting.
The number of background points to be refined has been increased up to 120 and
the number of peaks to 300.
- The auto-selection of peaks and background in the fitting session is still
working event if the display is not yet updated.
- Improvements of this options are still under way.
----------------------
>> 22 May 2015: Correction of a bug in calculated ATZ in special conditions
----------------------
- The calculation of ATZ for a phase containing a single atom in the asymmetric unit
in a position (x1,y1,z1) was incorrect if the next phase in the PCR file started
just with an atom in the position (x1,y1,z1). This has been corrected in the
present version of FullProf.
Thanks to Irmgard Buchberger for communicating this bug.
----------------------
>> 18 May 2015: Small changes
----------------------
- Changes and improvements in the format of the VESTA file generated by FullProf and
BondStr.
- Changes in DataRed for reading correctly the flipping ratio file generated by the
diffractometer D3.
- Change of compilation options of the CFML_Profile_TOF.f90 module in the library
CrysFML that was giving NaN in some circumstances. This behaviour disappears when
reducing the optimization level of the Intel Fortran compiler.
- Modifications for reading the maximum entropy density file generated by CCSL for the
most general case, when the storing of the density matrix is in an arbitrary order.
- Correction of the "pgrid" file for VESTA generated by FullProf when refining flipping
rations for obtaining spin-density maps.
----------------------
>> 7 April 2015: Correction of small bugs
----------------------
- Bugs in the output file *.fst for non-centrosymmetric pure magnetic structure. The plot was
adding a centre of symmetry for the magnetic atoms. With the previous version of FullProf the
fst file had to be corrected in the space group eliminating the centre of symmetry (eg. F -1
had to be changed manually to F 1). If the magnetic structure was represented together with
the crystal structure (true space group) there was no problem.
- Adding the format Fou=6 (maximum entropy) for single crystals in FullProf (it was already
working for powders).
- Small corrections in WinPLOTR-2006, GBasIreps and BondSTR.
----------------------
>> 13 February 2015: New version of the FullProf Suite. Distribution of the program GLOpSAnn
----------------------
- A series of minor bugs have been corrected various programs (WinPLOTR-2006, Toolbar,etc)
- A console program, GLOpSAnn, is now distributed within the FullProf Suite. This program
is able to solve crystal structures using Global Optimization with Simulated Annealing
using a series of combined cost functions. It needs an input file of extension CFL and
a short description is accessible from the Toolbar as a PDF file. A subdirectory of the
Examples directory contains CFL files ready for use. The program may be invoked from the
Toolbar (Menu > Programs > GLOpSAnn) and run automatically if a CFL is loaded in the
Toolbar, or from a terminal invoking the name of the program followed by the name of the
CFL file. A GUI will be provided in the near future.
----------------------
>> 16 January 2015: New version of the FullProf Suite. Distribution of the program Faults
----------------------
- A series of minor FullProf bugs have been corrected in the current distribution
that has been updated to:
**********************************************************'
** PROGRAM FullProf.2k (Version 5.60 - Jan2015-ILL JRC) **'
**********************************************************'
- The toolbar has been changed to include new settings for working with FullProf and
other programs like GFourier, Fp_Studio, VESTA, etc.
A new button for running the console program FAULTS has been included.
- New changes in WinPLOTR-2006. It is now possible to save a file of extension *.w3d from
a surface plot of diffraction patterns and visualize and print it using the application
3DView (from Winteracter) that is accessible from the menu Programs in the Toolbar.
- A new version of (G)Bond_STR allows to calculate bond-valence sum (BVS) maps selecting the
mismatch from the expected valence of a probe cation or anion. A VESTA file (extension *.pgrid)
with the BVS map. New BV parameters provided by Stefan Adams (softBV) are accessible. Calculations
of Bond-Valence Energy Landscape (BVEL) can also be performed with the new version of (G)Bond_STR.
The new facilities allow to estimate ionic conduction paths.
- New console utilities:
The program CrysCalc (written by T.Roisnel) is able to perform many kinds of crystallographic
calculations using the comand line and keywords. The program is able to read many kinds of
input files (CIF,RES,PCR,CFL,...) to get structural parameters and it may be used for creating
different kinds of files. The documentation is accessible from the toolbar.
The web site: www.cdifx.univ-rennes1.fr/cryscalc can be used for updating the program irrespective
of the use of the FullProf Suite.
The program CrysCalcon is a console menu-driven utility for performing symmetry, geometrical
and crystallographic calculations.
- The program FAULTS is now distributed within the FullProf Suite. This program is based on DIFFaX
and allows to perform Rietveld-like refinements of layered materials with stacking faults.
The documentation is accessible from the toolbar. Some examples have been included and a console
application (accessible from a terminal) called DIFFaX2FAULTS has been included as a way of transforming
converting DIFFaX files to FAULTS files. The program can be invoked directly with its name followed
by the full name of the DIFFaX file. Whe no name is given as argument of the program, a question
will be asked by the program concerning the name of file to transform.
We hope that this distribution will allow a feedback that allows to validate all the calculations
and correct possible bugs.