[RMCProfile-users] NEW RMCProfile 6.7 released!

[helen.playford at stfc.ac.uk]

Dear RMCProfile Users:

RMCProfile version 6.7 is now available to download at http://www.rmcprofile.org/Downloads.

This version incorporates bug fixes and a significant number of new features that will hopefully prove useful, including the eagerly awaited multiple swapping, and a more robust treatment of X-ray PDF data!

Below you will find a summary of the new features (apologies to my fellow developers if I've missed anything). We've tried very hard to make sure they are all documented in the manual, so please check there for details in the first instance. We may well have missed some things so as always, please ask questions and report any issues here on the mailing list.

With best wishes from the developers of this version,

Helen Playford
Matt Tucker
Wojtek Slawinski
Yuanpeng Zhang
Marshall McDonnell

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Multiple swapping: The keyword SWAP_MULTI has been introduced and allows the user to define multiple pairs of atoms to swap.

X-ray real-space data: The keyword XRAY_REAL_SPACE_DATA has been introduced. This provides a more correct calculation of the X-ray PDF. This feature should be considered in "beta" form, so please do experiment with it and let us know how you get on! The program can now calculate X-ray scattering factors internally using the 11-coefficient method of Waasmaier and Kirfel. To retain backwards-compatibility, if a .xray file is present the program will use the older 9-coefficients model for the form-factors.

Bragg scattering lengths: Users can now define arbitrary scattering lengths with the subordinate keyword SCATTERING_LENGTH in the Bragg data block. This is useful when using the "grey atom" approach and should be used in conjunction with matching NEUTRON_COEFFICIENTS.

Extend fitting range for NEUTRON_REAL_SPACE_DATA: The subordinate keyword END_POINT can now accept 4 integers, which will allow the program to extend the fitted r-range gradually over time, often allowing for a better overall fit than when starting with a wide r-range.

Resolution correction: A very simple resolution correction can now be performed on neutron and X-ray PDFs using the subordinate keyword RESOLUTION_CORRECTION. This has the form of an exponential function and goes some way towards correcting for the dampening effect of instrument resolution on the PDF.

EXAFS: There is now a full tutorial for this functionality in the tutorials document.

data2config: The latest version should now be more robust when reading files in the .cif format. Should automatically handle structures with mixed occupancy on the same crystallographic site (if input is .cif or .tbl). The flag -Uiso or -Biso can be used to introduce atom displacements in accordance with a Gaussian distribution (similar to the program gaussdist).

Analysis programs: Most of these programs can now accept both .cfg and .rmc6f files as input (notably rmc_to_atomeye) which should make switching to the newer format easier! The program gpar_to_tot_gen can now read in the .csv file containing the partial PDFs. There is a new program called rmc_to_discus which will convert an RMCProfile configuration into a format readable by DISCUS.




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