Monday 1 August 2011

Issues with xia2 / 3d / pointless 1.6.1

Many thanks to bug reporters. If you see:

Status: error "End of File "

at the end of a xia2 job which looks like it should have worked, and you have recently updated your pointless version, you have hit a feature resulting from a small change in pointless. Essentially when copying reflections from XDS to MTZ format there is no real orientation matrix, so pointless makes one up. It used to be [1] and was changed to [0] as it is meaningless - however reindex relies on this and therefore explodes.

Phil has fixed this in 1.6.2 (thanks Phil!) and is quite reasonably of the opinion that this is a bug in reindex...

A subsequent question to this is why I still use reindex inside xia2 now pointless does it all. "Historical reasons" would be the fair answer i.e. I haven't got around to fixing this :o)

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