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This project aims to develop a refinement program specialized in molecular solids, including creating a GUI for PDF refinement. Tasks include learning CrysFML, importing crystallographic data, calculating PDFs, and refining molecular parameters. The team follows specific coding practices and holds regular meetings to assess progress. The project is currently focused on documenting derivative calculations for PDF analysis and aims to complete a full refinement program within a month. Repository and demo available at forge.epn-campus.eu.
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PDF refinement for molecular solids(MolPDF?) Juan Rodríguez-Carvajal Alexei Bytchkov Diffraction Group, Institut Laue-Langevin FRANCE
Working Method • Documentation of the tasks before starting coding • Use the SVN repository for storing code and documentation • Develop generic procedures encapsulated in modules • Regular meetings to assess the advancement of the project (1 per week) • Distribution of tasks
MolPDFproject General tasks Learning CrysFMLand become familiar with the modular programming in Fortran (mostly for Alex!). Import different crystallographic information to prepare CFL files appropriate for PDF. Reading experimental G(r) data from different sources. In particular *.gr files. 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.) Benchmarking the calculation of PDF with PDFgui. Create a refinement module, based in CrysFML, using the Levenberg-Marquardt LSQ method. Documenting the derivative calculations for conventional PDF analysis. Elaborate a full refinement program using conventional PDF refinement and benchmarking with PDFgui Connect the CFML_Molecular_Crystalsmodule with Calc_PDFand with the refinement program
MolPDFproject General tasks (cont.) Calculation of derivatives with respect to molecular parameters: global centre coordinates and orientation angles as well as bond and torsion angles (numeric?) . Extend Calc_PDFto include molecular descriptions. Create a refinement program (MolPDF) specialised in molecular solids. Develop a GUI for handling the refinement of PDF for molecular solids.
MolPDFproject Present situation: We are currently at: Documenting the derivative calculations for conventional PDF analysis. 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!
MolPDFproject 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
MolPDFproject Small demo with WinPLOTR-2006