PDF refinement for
molecular solids
(MolPDF?)
Juan Rodríguez-Carvajal
Alexei Bytchkov
Diffraction Group, Institut Laue-Langevin
FRANCE
Working Method
1. Documentation of the tasks before starting
coding
2. Use the SVN repository for storing code and
documentation
3. Develop generic procedures encapsulated in
modules
4. Regular meetings to assess the advancement of
the project (1 per week)
5. Distribution of tasks
MolPDF project
General tasks
1. Learning CrysFML and become familiar with the
modular programming in Fortran (mostly for
Alex!).
2. Import different crystallographic information to
prepare CFL files appropriate for PDF. Reading
experimental G(r) data from different sources.
In particular *.gr files.
3. Calculation of the PDF corresponding to
crystalline materials. Elaboration of appropriate
modules and development of a simple application:
Calc_PDF (accessible from WinPLOTR-2006)
MolPDF project
General tasks (cont.)
4. Benchmarking the calculation of PDF with PDFgui.
5. Create a refinement module, based in CrysFML,
using the Levenberg-Marquardt LSQ method.
6. Documenting the derivative calculations for
conventional PDF analysis.
7. Elaborate a full refinement program using
conventional PDF refinement and benchmarking
with PDFgui
8. Connect the CFML_Molecular_Crystals module with
Calc_PDF and with the refinement program
MolPDF project
General tasks (cont.)
9. Calculation of derivatives with respect to
molecular parameters: global centre coordinates
and orientation angles as well as bond and torsion
angles (numeric?) .
10.Extend
Calc_PDF
to
include
molecular
descriptions.
11.Create
a
refinement
program
(MolPDF)
specialised in molecular solids.
12.Develop a GUI for handling the refinement of
PDF for molecular solids.
MolPDF project
Present situation:
We are currently at:
6. Documenting the derivative calculations for
conventional PDF analysis.
7. Elaborate a full refinement program using
conventional PDF refinement and benchmarking
with PDFgui
We expect to finish the task 7 in one month from now!
MolPDF project
Repository at:
http://forge.epn-campus.eu/projects/sofqsoft/repository
Or look for SofqSoft in http://forge.epn-campus.eu
Look for ab or JRC directories
MolPDF project
MolPDF project
MolPDF project
MolPDF project
Small demo with WinPLOTR-2006