Full Year 2010
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>> 8 November 2010: Update of WinPLOTR for Windows. Number of atoms in BasIreps increased
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- WinPLOTR for Windows has been updated. Small bugs have been corrected.
- The number of atoms of the asymmetric unit in BasIreps has been increased to 250.
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>> 16 July 2010: New version of FullProf. Changes in the FullProf Suite directory
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- New documentation has been produced for the whole FullProf Suite. For Windows, CHM files
are included in the "Help" subdirectory and for Mac and Linux, HTM files are included in
the "Html" subdirectory. The Docs directory is reserved for ASCII and PDF files.
The toolbar has been changed to access these files directly.
- Some of the menus of the toolbar for accessing the documentation were not
functionning on the Mac version. This has been corrected. For the Mac version
a bundle written by A. Filhol (ILL) simplifies the installation of the FullProf
Suite in Mac OS (See downloads page in the FullProf Suite site).
- New tutorials have been included in the FullProf Suite site. It concerns
the treatment of Y2O3 and the use of FullProf for restrained and rigid
body refinements.
- An error in the calculation of the Bond-Valence maps using Bond_Str has been
corrected.
- A new beta-version of the EdPCR program, called NEdPCR is being distributed together
with the previous version. This program is still unstable but has much more functionalities
than the previous version. In particular wizards for common class of work have been introduced,
importing several phases from CIF files, easy way for adding pattern ans phases,etc.
For accessing this program one can modify the Toolbar.
- The current version of FullProf has been updated to:
**********************************************************'
** PROGRAM FullProf.2k (Version 4.90 - Jul2010-ILL JRC) **'
**********************************************************'
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>> 7 July 2010: Changes in Simulated Annealing work using profile intensities.
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- We have performed several changes in the SAnn option using profile intensities.
The most important change is that now the use of powder diffraction patterns
with two wavelengths (e.g. Kalpha-1,2) is working correctly. The previous implementation
(see note of 20 August 2006) was not working with doublets.
The observed profile intensities in SAnn are now the net calculated profile intensity
in the previous Le Bail fit needed for obtaining the *.spr(SPR) file containing the appropriate
information. This was the case when multiphase samples were treated. We have now extended
this for all cases.
- The name of the SPR file can now be read within the PCR file, the code of the SPR file
is no more constrained to be that of the PCR file. For reading the name of the SPR file
the user should put Ipr=-2 and then the name of the file in the next line. From the point
of view of the calculations Ipr=-2 is the same as Ipr=-1. Remember that the integrated
intensity file is needed for reading the hkl reflections used effectively in the calculation
of the profile intensities.
- A better control of the number of reflections to be used has been internally implemented.
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>> 20 May 2010: Changes in DataRed. New message in FullProf for symmetry modes.
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- The number of equivalent reflections that can be treated by DataRed has been
increased from 48 to 256.
- A stop message is output in FullProf when one uses two phases treated with
symmetry modes in case the second phase has more polarisation vectors than the
first one. For multiphase diffraction patterns to be treated with symmetry
adapted modes, the phase with the greater number of distinct polarisation vectors
should be put as the first phase in the list given in the PCR file.
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>> 1 May 2010: Correction of small bugs. Info-files for using ResVis and K_Search
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- A file called ResVis.inf has been included in the Docs subdirectory of the
main FullProf_Suite directory. It contains information about how to use
the program ResVis (Reciprocal Lattice Visualizer) accessible from the
toolbar by clicking on the "Run Crystallographic Calculator" button. See
note of 24 June 2009 for details.
- A file called Ksearch.inf has been included in the Docs subdirectory of the
main FullProf_Suite directory. It contains information about how to use
the program K_Search accessible from the toolbar by clicking on the corresponding
icon.
- The toolbar has been modified to access directly the above two files.
- Distance restraints between equivalent atoms were not applied. This has
been corrected.
- Cosmetic changes in the output of restraints
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>> 17 January 2010: Changes in flipping ratio refinements
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- The current version of FullProf has been updated to:
**********************************************************'
** PROGRAM FullProf.2k (Version 4.80 - Jan2010-ILL JRC) **'
**********************************************************'
- New reliability indices (R-factors)have been introduced in flipping ratio refinements,
now the output of the R-factors for flipping ratio is:
RFlip-factor = 100 x Sum{ |Flipobs-Flipcalc|} /Sum{ |Flipobs|}
RFlipW-factor = 100 x SQRT(Sum{w|Flipobs-Flipcalc|^2} /Sum{w|Flipobs|^2})
R(1-Flip)-factor = 100 x Sum{ |Flipobs-Flipcalc|} /Sum{ |1.0-Flipobs|}
R(1-Flip)W-factor = 100 x SQRT(Sum{w|Flipobs-Flipcalc|^2} /Sum{w|1.0-Flipobs|^2})
Chi2(I+/I-) = (Sum{w|Flipobs-Flipcalc|^2})/(N-P)
- A new way of introducing the rotation matrix to local Cartesian frame in non-spherical
form-factor flipping ratio refinements has been implemented. The usual way was to provide
a rotation angle (in degrees) and an axis in the crystallographic base in order to calculate
the orthogonal matrix changing vectors in the standard Cartesian frame to the desired local
system. Now the local system can be defined by the user using atoms given in the asymmetric
unit. In the same line in which the angle and the axis was given the user may provide two
integers (Ia and Ip) and the labels of four atoms separated by blanks. The line inserted in
the PCR file looks like: Ia Ip Atom1 Atom2 Atom3 Atom4
Example:
...........
! A(42+) A(43+) A(44+) Zed(4)
0.00000 0.00000 0.00000 0.00000
0.00 0.00 0.00 0.00
! Exponents of Slater Functions (ns1,ns2,n1,n2,n3,n4):
4 4 4 4 4 4
! Ia Ip Atom1 Atom2 Atom3 Atom4 <-- Info to calculate local Cartesian frame
1 2 CL04 O6 C007 N1
! Anisotropic displacement parameters (bet11, bet22, bet33, bet12, bet13, bet23)
0.00044 0.00084 0.00045 0.00013 0.00035 0.00001 <-Betas
0.00 0.00 0.00 0.00 0.00 0.00
...........
The program calculates unitary vectors from V1=(C2-C1) and V2=(C4-C3)constituting the
local Cartesian frame.
Ci represent the coordinates of atom i. After referring these vectors to Cartesian
coordinates we obtain a reference system:
v1=V1/|V1|, v3=(v1 x V2)/|v1 x V2|, v2= v3 x v1
The two given integers have the following meaning:
Ia indicates the axis (1=x,2=y, 3=z) along the vector v1
Ip indicates the axis that is within the plane (v1,v2)
In the given example the local x-axis (Ia=1) is along the bond Cl04->O6 and the y-axis
(Ip=2) is within the plane defined by the previous bond and the bond C007->N1