New Features
·
The
Becker-Coppens formulation of extinction (single crystal case) has
beenimplemented and now is under testing.
·
FullProf
is now able to treat "flipping ratios" (polarized neutrons under magnetic
field without polarization analysis, ) as input data. The program may now be used
for magnetic form factor refinement using a variety of models: spherical
(linear combinations of
,
,
,
), multipolar and orbital occupation. All this
part is now under testing and the manual being written.
Bugs
·
A
bug concerning the calculation of angles was introduced as a consequence of internal
re-arrangements: some angles were not calculated in spite of the conditions
selected with the parameters "dmax" and "dangl". This has
been corrected in the new release. New information about the distances involved
in a particular angle is also written.
Bugs
·
A
bug concerning the microstructural analysis was introduced as a consequence of internal
re-arrangements in May: the instrumental contribution components of the FWHM
was not ordered so the reflections had wrong instrumental part. This bug
affected only the cases where the instrumental resolution was read in a
separate file. This has been corrected in the new release.
Bugs
·
A
bug concerning the re-writing of the PCR file in case of using cubic splines
for treating the background is corrected. Now the list of background points is
re-written.
New Features
·
The
current version of the program FullProf is 1.9c May2001
·
The
height of the background points given for linear interpolation can now be
refined. The code of each background point appears now besides the actual value
in the PCR file. Putting "1.00" as code in automatic mode (AUT=1) is
sufficient to make the program select the appropriate code. If the background
point is within an excluded region the refinement code will be fixed to zero by
the program.
·
Due
to problems with memory in computers having less than 64Mb RAM, a version of
the program compiled with static allocation of arrays is also provided. The
executable code of this version is nearly half that compiled with dynamic
allocation.
New Features
·
A
12 terms cosine Fourier series to model the background has been included,
according to the expression:
Putting Nba= -4 and 12 background
coefficients in the usual place (like for the case Nba=-3) this option is
accessed. This option is more robust than the usual polynomial modelling.
·
The
value of ATZ is now calculated automatically when it is given equal to zero. This
value is output to the new PCR file. Multiplicity of each site, content of the
unit cell and other useful information for quantitative analysis has been
included in the output file CODFIL.out.
Bugs
·
A
bug concerning reading background from external file (CODFIL.bac or
FILEDAT.bac)has been corrected. Also the Fourier filtering was not working in
the last version due to a side effect of dynamic allocation, this has also been
corrected.
·
Some
output formats have been changed to take into account the high resolution of synchrotron
powder diffraction machines.
Bugs
·
A
bug in the initialisation has been corrected in the version using dynamic
allocation. In some cases the use of the same PCR and DAT file in a run
(answering OK to the question "Continue with the same data?") gives
rise to a huge error because the reflection list was corrupted. Sorry!
New Features
·
The
current version of the program FullProf is 1.9b Mar2001
·
The
current version can handle up to 16 phases and 7 diffraction patterns.
·
Soft
constraints on angles are now available (it was disabled in previous versions).
The automatic generation of strings containing information about angle
constraints in done by using jdist=3 and angl /= 0. See the appendix of the
manual.
·
In
multipattern case there is a new flag array telling to the program if a
particular pattern is used or not for the refinement session. This allows to
work with the same PCR file without removing information about the patterns.
·
It
is now possible to use other extension than ".dat" for data files if
they are provided inside the PCR file (new multipattern format). The list of
files may content the same name. That means all the diffraction patterns to be
treated are contained in a single file. This works only for files given for
formats INSTR=0,6,12.
·
The
program uses dynamic allocation for several arrays. In the case of not existing
the file called "fullprof.dim" in the current directory, the program
search for the environment variable FULLPROF containing the path where it is
the executable program and, eventually,the file "fullprof.dim". In
case of unsuccessful search for this last file the program adopts default
dimensions. An example of "fullprof.dim" file is:
MaxPOINT = 70000
! Maximum number of data points per pattern
MaxREFLX = 20000
! Maximum number of reflections
MaxPARAM =
350 ! Maximum number of free
parameters
MaxOVERL =
2096 ! Maximum number of
reflections contributing to a point
What is important for this file to work
properly is the order of items one per line and in the above order) and the
integer numbers that should be given between the characters " = "
and " ! " (without quotes). A
file like the following is also valid
= 30000
!
= 10000 !
= 100 !
= 800 !
The default values (used when
unsuccessfull search of "fullprof.dim"):
MaxPOINT = 30000
! Maximum number of data points per pattern
MaxREFLX =
9000 ! Maximum number of
reflections
MaxPARAM =
250 ! Maximum number of free
parameters
MaxOVERL =
1024 ! Maximum number of
reflections contributing to a point
New Features
·
The
current version of the program FullProf is 1.8a Dec2000
·
It
can be obtained by direct ftp access from a Web browser by typing:
ftp://charybde.saclay.cea.fr/pub/divers/fullprof.2k/
·
The
program has been changed internally during the last 10 months without any public information because I had
no time for doing that. I'll try to
update the information in order to keep informed the users of FullProf of the new capabilities,
changes, correction of bugs, projects, etc.
·
A
new manual is being written. A preliminary version of the appendix of the manual in PDF format is already
available. A complete new manual is expected to be totally prepared by the end
of january 2001. The user may consult
the document "App_fp2k_man.pdf" for details concerning the changes described below.
·
The
most important changes made on the code of FullProf.2k are:
1.
The
old code generating symmetry operators from the Hermann-Mauguin symbols and the
code generating reflections has been totally removed. This code was written
many years ago by Alen C. Larson. Everything has been substituted by Fortran 90
modules, developed by myself and Javier Gonzalez-Platas, that are gathered in a
crystallographic library. The source code of this library will be in the public
domain under a GNU licence after its publication. The consequences of this
change is that repetition of some equivalent reflections in rhombohedral and
trigonal groups are no more happening. The generation of symmetry operators can
be made using Hall symbols, Hermann-Mauguin symbols or a list of generators. At
present only the notation of H-M and Hall (preceded with the keyword HALL) can
be used. In case of troubles (messages like: Sum(Iobs)=0, means that the symbol
is wrong) try removing the comment after the space group symbol ("<-
Space...").
2.
The
calculation of distances and angles, as well as bond valence sums can be done
automatically, without using external programs (e.g. BONDSTR). This is obtained
using JDIST=3,4. Output files with extension "dis" contain all the
relevant information for the different phases. Output files of names
<dconstr"n".hlp> (n
stands for the number of the phase) contain lines that can be directly pasted
to PCR files for soft constraints.
3.
An
option for helping to solve crystal and/or magnetic structures has been
included. This is a simulated annealing module able to handle two types of
algorithms. This work, at present, only with integrated intensities. The user must
create first the corresponding integrated intensity files using FullProf in
profile matching mode using the option (Jvi) JVIEW=11 and adjusting RMUB and RMUC. The Simulated Annealing option
is accessible using ICRYG=3.
4.
The
handling of refinement codes has been changed. Now the user may select between
the traditional mode changing by hand the numbering of codes or select the
AUTOMATIC mode. This last mode works with the flag AUTO=1. In this case the
user may put by hand the codes for making constraints as usual, and just put "1.00"
to inform the program that the corresponding parameter will be refined. The
program will attribute automatically the codeword. In the automatic mode there
is no "holes in the matrix" and the number of refined parameters may
be different from the specified by the user in the corresponding line. The automatic mode is useful when one has
to fix a parameter in the middle of many others: just put the codeword
(including the multiplier) to zero. Sometimes the message "hole in the
matrix" still appears. In such cases you have just to increase
artificially the number of parameters to be refined or just put it equal to
zero, or, in the worst case, suppress a large number of codewords (just leaving
the multiplier 1.0).
5.
The
profile function NPROF=7 has been changed in order to include the Larry Finger
treatment of the axial divergence. The two additional parameters (S_D,S_L) are
included together with the asymmetry parameters that may still be used in combination
with S_D and S_L. If strain models are used an additional line must be included
for the lorentzian component of the strain broadening.
6.
An
optimisation mode has been introduced in order to speed up the calculations.
Depending of the kind of work the user is performing, the program will be able
to accelerate the calculations or not. This mode suppress the calculation of
the Bragg-R factors for each cycle. If something is getting wrong suppress the
optimisation mode... this means the modifications are not ready for the particular
problem the user is handling.
7.
New
models for strain and size broadening have been included. If ISTR=1 the
notation of Peter Stephens is used as default. The parameter IstrainModel is
just equal to the number of the Laue class. A reorganisation of the old models
have been made. New models for size broadening including spherical harmonics
have been introduced.
8.
A
new mode for refining magnetic structures has been included. It may be accessed
using ISY=-2. The free parameters are then the coefficients of the basis
functions of the irreducible representations of the propagation vector group.
This mode can also be used with the simulated annealing optimisation.
9.
A
new file containing information about the microstructure is output. This
happends only if the user provides a file containing the instrumental
resolution function. The use of the profile function NPRO=7 is imperative. This
works only for constant wavelengths modes at present. The information is, at
present, quite limited. This is still under construction.
10.A new way of calculating the T.O.F. as a
function of the d-spacing proposed by Jason Hodges (Argonne) has been implemented.
Improvements in the algorithms for calculation of the peak shape function have
also been introduced.
11.For single crystal work a new parameter for the
contamination with can be refined.
12.
13.A general formulation for peak shifts due to
defects or to residual stresses have has been implemented.
14.In the present version of FullProf the comments
starting with "!" appear automatically after re-writing the PCR file,
even if the keyword COMM is absent. In fact, suppressing the keyword COMM
produces a PCR output with a format similar to that used for the treatment of
multiple diffraction patterns. PCR files starting with COMM and used for a
single pattern retain its traditional format after re-writing.
15.ILOR=-1 means that the Lorentz-polarisation
correction is not applied. This supposes that the profile has been corrected
for LP.
16.The extension of data files are no more
restricted to be ".dat". If the user provides another extension the
program is able to work
16.properly.
17.The option concerning asymmetry correction,
applied when NPHASE is negative, following the approximation of C.J.Howard,
J.Appl.Cryst.,15. 615-620 (1982) with the Simpson formula for five points, HAS
BEEN SUPPRESSED. The existing asymmetry corrections are largely more adequate.
18.The Symmetry Adapted Spherical Harmonics for
form-factors are now fully implemented. The case of C60 is provided in the
examples file using cubic harmonics.
18.
19.The user must provide the indices of the
harmonics to be used according to the symmetry of both the site and the
molecule.