Full Year 2018
----------------------
>> 3 November 2018 : Correction of a bug in multipattern when using angle restraints.
----------------------
- For multipattern format of the PCR file a bug has been corrected: the number
of angle restraints were interpreted as "magnetic moment" restraints if the
PCR file had the format for working with several patterns, for single pattern
format it was correct. This bug was introduced few months ago and is now
corrected.
----------------------
>> 25 September 2018 : Correction of a bug in Bond_Str appearing with disordered cases.
---------------------- Changes in the output files for Dysnomia.
- The calculation of the proper occupations/multiplicities was erroneous (side effect
of an internal modification in CrysFML). This affected only BVEL calculaions in case
of disorder. This has now been corrected.
- The output of *_dys.mem and *_dys.prf has been improved. In particular Dysnomia
requires structure factors without the imaginary part of the anomalous scattering
factors. This was previously possible but the user had explicitly to provide zero
values for f" by putting NSC different from zero. Now for Fou=6 the program outputs
structure factors without f".
- The current version of the FullProf program has been updated to:
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** PROGRAM FullProf.2k (Version 6.30 - Sep2018-ILL JRC) **
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>> 22 August 2018 : New utility Formal_Charges, improvements of GBondStr and Bond_Str.
---------------------- Correction of a bug in flipping ratio and in ToolBar.
- A new utility called Formal_Charges has been included in the FullProf Suite. This
console program works with an input that may be a CIF file or a buffer file, the
program tries to find, in the case of a ionic compound, the formal charges missing
in the CIF file and outputs a CFL file containing the determined valence of each
ion. The program can be executed from the ToolBar in the menu "Programs" and looks
for the loaded input file that should be either a buffer file or a CIF file.
A small PDF manual has been included in the distribution accessible from the ToolBar
in the item "Help > Manuals > PDF Files".
- The GUI for Bond_Str (GBond_Str) has been changed writing explicitly that the programs
can be used for Bond-Valence Energy Landscape calculations. Some protection against bad
input data has been implemented and part of the documentation has been updated.
- Now the console program Bond_Str can be directly accessed from the ToolBar under the
item "Programs > BondStr(Console)". The loaded file in the ToolBar should be a CFL or
CIF file or even a buffer file (extension "buf") containing CFL or CIF files to be
treated sequentially by Bond_Str.
- One of the corrections done in Dec-2017 concerning the flipping ratio module has been
reverted because the previous expression was correct. The manual has also been corrected.
In the previous version of the ToolBar some PDF files were not accessible, now it is
corrected.
----------------------
>> 13 June 2018 : Improvement of CIFs_to_PCR, WinPLOTR-2006 and FullProf.
----------------------
- In the previous version of CIFs_to_PCR there was a bug for repeated
atoms and anisotropic temperature factors loops appearing before the
atom positions. This has been corrected.
- Changes in FullProf for mutiphases with structures having more than
than about 200 atoms in the asymmetric unit. There was a bug in
some circumstances implying integer overflow that has been corrected
by using 64 bits integers for some arrays.
- In WinPLOTR-2006 a "saturation mode" has been introduced for 2D contour
plots. It is accessible from the "Option>Preferences..." menu selecting the
Graph 2D contour tab. It can be applied or not by checking a CheckBox item
and the value of the saturation can be put in the appropriate field.
----------------------
>> 22 May 2018 : Improvement of CIFs_to_PCR. Bug in Mag_SymmCal corrected.
----------------------
- Now CIFs files in which the anisotropic temperature factors loops appear
before the atom positions can be read without problems.
Protection against non existing IRF files when the file *.c2pcr is read has
been included.
- A bug in the generation of the orbit of a magnetic atom has been corrected in
the program Mag_SymmCal accessible from the toolbar in the item "Crystallographic
Calculator" and "Magnetic Symmetry" button. The application of time inversion was
done twice! The constraints and Wyckoff positions in the menu "Full Info + Wyckoff"
was correct.
----------------------
>> 3 May 2018 : Bug in CrysFML corrected
----------------------
- Correcting a bug in the treatment of magnetic symmetry constraints in CrysFML.
This affected the automatic constraints in FullProf when using relatively
complex settings of Shubnikov groups.
----------------------
>> 27 April 2018 : Error in DataRed corrected
----------------------
- In the reduction of single crystal data having a propagation vector k,
for acentric groups in which -k belongs to the star, the output was false
because the program wrongly assumed that k was equivalent to -k. This has
now been corrected.
----------------------
>> 19 April 2018 : Mistake in BasIreps and changes in FullProf
----------------------
- During few days the uploaded version of BasIreps was wrong. Fixed!
- FullProf is now able to output an mCIF file for VESTA in the case Jbt=5.
- The linear restraints option has been extended to dynamic variation of the "observed" values.
For using this option one has to add one million to the number of the parameter which is the
target. An example of the corresponding block in the PCR files is given below:
. . . . .
! Set of 1 linear restraints:
! Identifier, number of coeff., value, sigma / List of coeff & Parameters
Scale_Factors 2 1000002.00000 0.00020 -> Current Obs/Calc values: 1.66126 / 1.66142
1.0000 7 1.0000 8
. . . . .
The meaning of the above instructions is as follows:
- First line: The name of the restraint is "Scale_Factors", there are two terms in the linear
combination and the result should be the current value of the parameter number "2" with a value
of sigma=0.0002. In re-writing the PCR file the program outputs the current target value and
the calculated one, in this case the parameter 2 has a value of 1.66126 and the calculated 1.66142.
- The second line is as usual: coeff(1)*Par(7) + coeff(2)*Par(8). The restraint means that the
program try to satisfy the equation: coeff(1)*Par(7) + coeff(2)*Par(8) = Par(2) +/- sigma
----------------------
>> 13 April 2018 : Including HKLF5 format in DataRed. Correcting a bug in DataRed
----------------------
- DataRed and GDataRed can handle the format HKLF5 (HKL_T=10) used by SHELX for refining twinned
or multiple crystals of the same structure. The programs just verify that the indices are correct
from the point of view of systematic absences but it does not merge or average reflections.
The output is the same file written in the format adequate for FullProf input single crystal
reflections.
- A bug in DataRed has been fixed: for cubic crystals the calculation of the standard deviation
of intensities for some overlapping reflections was not calculated properly when the variance
of experimental intensities were selected. It was working correctly when the keyword STATISTIC
was used in the input file.
- The possibility of indexing single crystal data (input in bissecting geometry) has been included
within ResVis. More changes will be included in the future.
- Few cosmetic changes have been performed in some programs.
----------------------
>> 6 February 2018 : mCIF_to_PCR, Shubnikov groups.
----------------------
- The utility mCIF_to_PCR has been extended to accept small errors in the original mCIF file.
- Remember that the items "Transform to standard:", "Parent ..", etc. in the PCR file treating
magnetic and crystal structures using Shubnikov groups are used for calculation only in the case
explicit symmetry operators are not provided. In such a case the database "magnetic_data.txt" is
used to obtain the symmetry operators in the standard setting and transformed to the setting in
which the magnetic and crystal structures of the PCR file are described.
- The current version of the FullProf program has been updated to:
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** PROGRAM FullProf.2k (Version 6.20 - Jan2018-ILL JRC) **
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