Hi Ralf, thank you very much, it is much better now. I still have a small discrepancy with an independant structure factor calculation I do, but as I do not know the default parameters of the x-ray scatterer in cctbx ( energy, anomalous scattering factor, ...) this is not surprising. Tomorrow morning I will have a look in the International Tables. I still have a lot to learn in crystallography ... Thanks again for your answer ( and for cctbx ) Marc Le Mardi 18 Octobre 2005 01:38, vous avez écrit :
Hi Marc,
Please try
space_group_symbol="Fd3m:1")),
to specify "origin choice 1" (see Int. Tab. Volume A). Does this lead to what you expect?
See also: http://cctbx.sourceforge.net/current_cvs/c_plus_plus/classcctbx_1_1sgtbx_1_ 1space__group__symbols.html
Look for the "Detailed Description" section.
Cheers, Ralf
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