If you know the indexing that you want, from a user's point of view it is much easier to specify e.g. "I want to choose spacegroup P6522" (with or without spaces), rather than Oh what's the number, I'll have to go and look it up.
Phil On 2 Oct 2014, at 21:12, Kay Diederichs <kay.diederi...@uni-konstanz.de> wrote: > On Thu, 2 Oct 2014 16:00:30 +0100, Ian Tickle <ianj...@gmail.com> wrote: > >> On 2 October 2014 13:51, Kay Diederichs <kay.diederi...@uni-konstanz.de> >> wrote: >> >>> >>> I don't see any "sticking to initial indexing" as worthwhile to worry >>> about, since in the first integration, P1 is often used anyway, and it is >>> quite normal (and easy) to re-index after the intensities become available, >>> during scaling. Re-indexing from P1 to the true spacegroup often changes >>> the cell parameters and their order, and this is sufficiently easy and >>> well-documented in the output. >>> >> > > Ian, > > I'm not aware that I tried to impose re-indexing on anyone, which your > reaction seems to imply. Quite to the contrary: re-indexing needs to be under > the control of the user - and the user specifies cell parameters and space > group number in XDS.INP. If I understand correctly, your "use case" is not > the typical one encountered by novice crystallographers, and I'm quite sure > you know very well how to deal with it. > My whole point is about the default SETTING in POINTLESS which may lead to > problems for XDS users, for space groups 17 and 18. To fix it, there is no > need to re-invent the wheel, write new volumes of ITC, specify all space > group operators, or specify space group symbols instead of numbers. > > best, > > Kay >
