Pointless: Difference between revisions
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(the -copy option does not seem to be required for the latest versions) | (the -copy option does not seem to be required for the latest versions) | ||
More complicated operations may be scripted: | |||
#!/bin/csh -f | |||
pointless <<eof | |||
xdsin XDS_ASCII.HKL | |||
centre | |||
eof | |||
will make an R-factor search for the correct origin. | |||
See also: | See also: | ||
Revision as of 22:47, 11 November 2011
The pointless program (see Scaling and Assessment of Data Quality, Philip Evans, Acta Cryst D 62, 72-82) serves to identify space group possibilities from unmerged data.
The newest version may be obtained from ftp://ftp.mrc-lmb.cam.ac.uk/pub/pre/ . HTML documentation is at http://www.ccp4.ac.uk/html/pointless.html
Typical usage for space group determination is
pointless xdsin XDS_ASCII.HKL
Typical usage for converting to multi-record MTZ file (for scaling with SCALA) is
pointless -copy xdsin XDS_ASCII.HKL hklout XDS_ASCII.mtz
(the -copy option does not seem to be required for the latest versions)
More complicated operations may be scripted:
#!/bin/csh -f pointless <<eof xdsin XDS_ASCII.HKL centre eof
will make an R-factor search for the correct origin.
See also: