Full Year 2013
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>> 23 October 2013: Changes in WinPLOTR
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- PRF files generated by Calc_PDF can now be visualized with WinPLOTR for Windows.
- Different colours are used for distance markers in G(r) PRF files in both
WinPLOTR and WinPLOTR-2006
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>> 15 October 2013: Changes in WinPLOTR, WinPLOTR-2006 and Calc_PDF
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- The calculation of PDF in Calc_PDF has been optimized and improved to diminish
the use of memory.
- The limitation for calculating the PDF from the WinPLOTR-2006 interface has
been removed. The calculation can be done in a spherical shell of arbitrary
dimension. Only the available memory will limit the calculation.
- See winplotr.new in the Docs directory for changes in WinPLOTR.
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>> 25 September 2013: Changes in WinPLOTR, WinPLOTR-2006 and FullProf
---------------------- New utility: Calc_PDF
- Changes in WinPLOTR-2006:
. New options for reading LLB raw data
. New PRF file created to handle PDF refinements. The observed and calculated
PDF are represented as well as the difference curve. Tick marks correspond
to atom pairs distances that can be directly inspected.
. New item in the sequential refinement dialog box. See below.
. New dialog box to run Calc_PDF. See below
- Few bugs have been corrected in WinPLOTR. See WinPLOTR.new in Docs directory.
- A new utility is distributed (testing state, not optimized) within the FullProf
Suite: Calc_PDF
Authors: Alexei Bytchkov and J. Rodriguez-Carvajal
This is a program that calculates a theoretical PDF pattern that can be
directly visualized with WinPLOTR-2006. It needs as input a simple CFL file.
This CFL file can be constructure within WinPLOTR-2006 by importing CFL, PCR,
RES or CIF files, or directly by filling a dialog box accessible from:
Menu->Ext. Applications -> Prepare CFL file for Calc_PDF
- When running FullProf in sequential mode a new argument in the command line can be
read: -temp MyTempFile
MyTempFile is the name of a file containing the temperature of each pattern that
overrides the temperature read inside the file. The file must contain a list of
file names (the data files) and the keyword TSAMP followed by the value of the temperature.
The temperature is attributed only if the name of the file coincides (including the extension)
with the file being currently treated.
WinPLOTR-2006 has been modified to include the MyTempFile in the corresponding dialog box
and to create the proper command line. An example of temperature file
is given below:
---- start of the file MyTempFile
data_23.dat TSAMP 1.5
data_24.dat TSAMP 2.0
data_23.dat TSAMP 5.0
.....
data_120.dat TSAMP 260.0
---- End of the file MyTempFile
The current syntax of the line invoking the program in sequential mode is now:
[w]fp2k seq my_pcr codedat[.extension] n1 n2 a1 a2 a3 a4 a5 a6 a7
where
my_pcr: codefile of the initial PCR file that will be used for refining the data
codedat: common code (first common characters) for all data files to be treated
[.extension] : Optional. It corresponds to the extension of the data files. To be
given if the extension is different from ".dat"
n1 : Starting number (trailing numerical characters) of the first file to be
treated. The complete file name is: codedatn1.dat or codedatn1.extension
n2 : Final number (trailing numerical characters) of the last file to be
treated. The complete file name is: codedatn2.dat or codedatn2.extension
If n1 < n2 the program will treat the data using a step = 1 for changing
the names of the files to be treated. If n1 > n2 then step = -1. If a file
is lacking, the program increments automatically the file name up to finding
an existing file with the proper name.
a1 : y/n ".prf" files are saved/deleted
a2 : y/n ".hkl" files are saved/deleted
a3 : y/n ".mic",".str",".siz" files are saved/deleted
a4 : y/n ".dis" files are saved/deleted
a5 : y/n ".calc" files are/are not generated
a6 : n (for fp2k only), the question for closing the session is not asked
a7 : -temp MyTempFile If the previous argument has not been given it is not
a problem, the file MyTempFile will be taken into account for reading the
temperatures
----------------------
>> 27 July 2013: Changes in FullProf, WinPLOTR-2006, ResVis, etc
----------------------
- A series of changes have been performed in different programs of the FullProf Suite.
1: The procedure for refining the asymmetry correction by L. Finger has been updated
according to J.R. Hester, J. Applied Crystallography 46, 1219-1220(2013).
2: New options in ResVis for indexing electron diffraction patterns. A full documentation
will be provided soon.
3: Improvements in WinPLOTR-2006 and WinPLOTR
4: The box limits for cell constants has been modified to consider the box limits of the
direct cell parameters. The internal limits are those corresponding to the cell constants
(A,B,C ...) as defined by 1/d^2= A h^2 + B k^2 + C l^2 + D kl + E hl + F hk, and this is
indicated in the file *.out.
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>> 14 May 2013: New options in WinPLOTR-2006
----------------------
- New options have been introduced in WinPLOTR-2006 concerning the possibility to
extract and handle raw data from the ILL data base. The program can now create
an input file for running the program "get_data" that has been included in the
FullProf Suite. The program "get_data" is a console application that takes the
input from the command line or from a simple file. To access the manual one has
to run the program in a terminal without arguments.
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>> 5 April 2013: A new format included in DataRed
----------------------
- The COLL5 format for real hkl has been extended to accept two kind of formats:
format="(i6,3f6.2,f8.0,f4.0,4f8.2)" and format="(i6,3f7.3,2f10.2,4f8.2)"
The program detects automatically which of the two formats are being used.
The items read in both cases are: Numor h k l Intensity Sigma angl1 angl2 angl3 angl4
----------------------
>> 1 April 2013: Correction of a bug in symmetry codes of angle strings of CIF files
----------------------
- The symmetry codes of the atoms output in angle strings of the CIF files were wrong. This
bug has been corrected in this updated version.
- The profile CIF was not filled in the latest versions of FullProf, this missbehaviour has
been also corrected.
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>> 18 February 2013: Change in format of PRF files when Prf=+/-3
----------------------
- A change in the format of the number of reflections for each phase has been introduced
in the PRF files when Prf=+/-3. This allows WinPLOTR to read files having phases with
more than 9999 reflections/phase.