Yes, Ralf's concern was performance. If you hide away map_to_asu in a function that you or someone else runs repetitively then one can run into performance surprises. So it might be better to call map_to_asu consciously, when it's really needed. Pavel On 7/12/12 11:11 PM, Peter Zwart wrote:
I floated this once to Ralf and his objection was performance. I guess it also depends on the situation if you want this to happen.
P
On 12 July 2012 23:06, Luc Bourhis
wrote: Hi Peter and Nat,
On Thu, Jul 12, 2012 at 8:45 AM, Petrus Zwart
wrote: In general, I use a 'map_to_asu' whenever possible, this avoids some problems you illustrate, but isn't elegant. +1
This is pretty essential for much of our code, assuming you're working with merged/symmetry-unique data. It would make sense to automagically map to asu in complete_set and complete_array in order to avoid surprises, wouldn't it? Would you see any adverse effect?
Best wishes,
Luc Bourhis
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