How to edit or add crystal structures in the crystal list for OASYS?

tschoonj / xraylib

A library for X-ray matter interaction cross sections for X-ray fluorescence applications

https://github.com/tschoonj/xraylib/wiki

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How to edit or add crystal structures in the crystal list for OASYS? #77

Closed gwax09 closed 5 years ago

gwax09 commented 6 years ago

In XOP, the "Crystal.dat" file in "my XOP directory\data\dabax" can be editted. Then I can change the lattice constant of the crystals. I failed to figure out a way to edit the structure in OASYS. Would you please suggest how to edit or add crystal structures in the crystal list for OASYS-XOPPY, or SHADOW? Thanks,

tschoonj commented 6 years ago

Hi,

Currently the python bindings do not support adding new crystals to the internal array. I will look into fixing this for the next release. However, even then, OASYS itself will need to be modified to take advantage of this feature.

I will keep this ticket open until things have been fixed on the xraylib side of things...

Many thanks for reporting this.

Tom

tschoonj commented 5 years ago

xraylib has now support for adding crystals to the internal array from python.

However, for this to work in XOPPY or SHADOW, @srio or @lucarebuffi will need to add support for it though...