[Ifeffit] possible minor bug in atoms in artemis probably just me

fred.mosselmans at diamond.ac.uk fred.mosselmans at diamond.ac.uk
Thu Oct 4 04:07:44 CDT 2012


Hi Bruce et al.
I searched the mailing list for something similar as i feel this is so obvious it must be there to find.
However i could n't find it so ...
Also there's are easy workable workarounds so it's not very important.

I was XAS data for atoms that sit in substituted sites in a known lattices - Sr in calcite,
If i build the calcite lattice in atoms stand alone  and save output from there and read into artemis then substitute Sr for Ca before running Feff etc.
And import to Artemis the world is lovely (viewed on the perspective does the program continue working perspective and no wider one.)

If i try to either read my Sr prj and then do the same (i.e. typing the xtal paras in) within artemis or just try to do that before reading in the Sr data the program crashes as soon as i try to run atoms.

The log file error line is:
Can't call method "element" without a package or object reference at C:/strawberry/perl/site/lib/Demeter/Atoms/Absorption.pm line 31.

If i read the saved atoms input file (from stand-alone) into Demeter it runs fine. So i guess something is set up when i save it in stand alone atoms that ain't inputted by me and that helps out.

Maybe this is meant to happen as people are supposed to read in cif files and the like and for slow people like myself who enter things by hand there are obstacles left strewn on the road.

Fred

The atoms inp file is attached. This works however entering these same xtal paras by hand doesn't if it's my hand(s)
There are more recent calcite lattice paras but that doesn't affect the process.








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