Dear Kay,
Concerning usage of programs, everybody has his/her preferences, but what
could be simpler than a 2-liner XDSCONV.INP like
INPUT_FILE=XDS_ASCII.HKL
OUTPUT_FILE=temp.hkl CCP4 ! or CCP4_F or CCP4_I or SHELX or CNS
and then running XDSCONV by running xdsconv? At least there's not
Hi Derek
I strongly recommend comparing with pointless/aimless, *not* pointless/
scala (if you have the time!)
Scala is obsolete and was superseded by Aimless several years ago (I
think 2010, without checking...). I find that Aimless is not only much
faster than Scala, but also scales
On Fri, 14 Feb 2014 17:25:36 +, Derek Logan
derek.lo...@biochemistry.lu.se wrote:
Hi Tim,
I would actually recommend using pointless (or xprep) instead of
xdsconv. It is much easier to use and maybe even less error prone.
I take the point about pointless but XPREP is commercial software
On Sat, 15 Feb 2014 09:50:43 +, Kay Diederichs
kay.diederi...@uni-konstanz.de wrote:
pointless is a good program, and I also use it,
to clarify: I use pointless for space group determination. I don't use it for
producing multi-record MTZ files, since I use XDSCONV.
Hi,
I am a long time user of XDS (20 years this year) but all the same I find that
I have constant angst about losing observations because I don't understand what
goes in in the conversion steps to get to CCP4 format. I used to believe that
XSCALE was always necessary, and I always use it in
Hi Tim,
I would actually recommend using pointless (or xprep) instead of
xdsconv. It is much easier to use and maybe even less error prone.
I take the point about pointless but XPREP is commercial software sold by
Bruker and costs €700 (as I remember), so is not really an option for everyone.
