Computing code for hkl generation

Dear Colleagues, I am currently looking for a Python or C/C++ module or function which generates hkl reflections with the correct systematic absences by giving the space group number or symbol to it. Is anybody aware, if there are open source modules exisiting already, before I start to write

Re: Computing code for hkl generation

Sure. This can be done in GSAS-II from the GUI (see https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Simulation/SimTutorial.htm, just export a HKL file rather than a simulated pattern) or from a Python script (see

Re: Computing code for hkl generation

Dear Martin,try CCTBX, https://cci.lbl.gov/cctbx_docs/JanDne 18. 7. 2021 18:03 napsal uživatel "Etter, Martin" :Dear Colleagues, I am currently looking for a Python or C/C++ module or function which generates hkl reflections with the correct systematic absences by giving the space group number

Re: Computing code for hkl generation

Hi Martin, You may consider these projects, but I don't know them very well. PyXRD 0.8.4 https://pypi.org/project/PyXRD/ X-ray utilities https://xrayutilities.sourceforge.io/index.html Roberto de Avillez Em dom., 18 de jul. de 2021 às 13:03, Etter, Martin escreveu: > Dear

Re: Computing code for hkl generation

FOX can do this (http://fox.vincefn.net/Manual/Powder) and ObjCryst, which is the engine beyond FOX, has python bindings (look for pyobjcryst). I am not sure if there is an example of how to use pyobjcryst to do this, or if it is even possible, but it seems as if it would be a good thing to look

Re: Computing code for hkl generation

I would think GSAS-II might also have something. Maybe Brian Toby can chime in? Get Outlook for Android From: rietveld_l-requ...@ill.fr on behalf of Simon Billinge Sent: Sunday, July 18, 2021, 3:01 PM To: JR Cc: Etter, Martin; Rietveld