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PDF refinement for molecular solids ( MolPDF ?)

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

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PDF refinement for molecular solids ( MolPDF ?)

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  1. PDF refinement for molecular solids(MolPDF?) Juan Rodríguez-Carvajal Alexei Bytchkov Diffraction Group, Institut Laue-Langevin FRANCE

  2. 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

  3. 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)

  4. 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

  5. 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.

  6. 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!

  7. 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

  8. MolPDFproject

  9. MolPDFproject

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  11. MolPDFproject Small demo with WinPLOTR-2006

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