Stein, ND (Norman) schrieb: > Dear Justin > > I have been unable to reproduce either of these problems. Perhaps > something went wrong during the self compilation process? Something odd > seems to have gone on even in the logfiles you classify as good. For > example, in > > http://dev.gentooexperimental.org/~jlec/paste/good.log.html > > there are nan's in the L test data and the cumulative intensity > distribution, and the acentric moments of E all seem to be exactly 1. > > Note that if your input mtz file contains anomalous data, you will get > different results depending on whether or not you specify '-colano'. If > you do specify it, F(+) and F(-) will be calculated from I(+) and I(-) > respectively, and FMEAN will be calculated from FMEAN = 0.5*[F(+) + > F(-)]; if you don't FMEAN will be calculated from IMEAN. > > You can download a linux binary for the latest ctruncate (including the > patch) from > > ftp://ftp.ccp4.ac.uk/nds/bin/ctruncate > > Best wishes > > Norman > > Norman Stein > CCP4 > Daresbury Laboratory > > > > > > > -----Original Message----- > From: CCP4 bulletin board [mailto:[email protected]] On Behalf Of > Justin Lecher > Sent: 08 July 2009 07:57 > To: [email protected] > Subject: [ccp4bb] ctruncate problems > > Dear all, > > I have two problems with ctruncate. I tested two versions, the "old" one > from the 6.1.1 binary distro and a self compiled version including the > patch. > As dataset I used data/mtz/X13089.mtz from the test-framework, which > should be a twinned dataset. > > problem 1: > The new version isn't able to detect the twinning anymore. > > problem 2: > When running from ccp4i the used command is /usr/bin/ctruncate -mtzin > data/mtz/X13089.mtz -mtzout out.mtz -colin "/*/*/[IMEAN,SIGIMEAN]" > -colano "/*/*/[I(+),SIGI(+),I(-),SIGI(-)]" > Either running it from the interface or the shell it works fine but the > resulting mtz[2] is broken. > From the manpage it says that those -colin or -colan are the default > values and passing them should give no difference compared to without. > But it actually does. > If I run the command like it is used in the test-framework > /usr/bin/ctruncate -mtzin data/mtz/X13089.mtz -mtzout out.mtz the > resulting mtz is fine [1]. > > Does anybody experienced similar problems? > > These are the links to the mtzdumps and build.logs of the different > runs. > > [1] > mtzdump from "unbroken" mtz > http://dev.gentooexperimental.org/~jlec/paste/mad.html > > [2] > mtzdump from "broken" mtz > http://dev.gentooexperimental.org/~jlec/paste/good.html
I mixed the broken and unbroken mtz. [2] is of course the unbroken one and [1] is the "good" one. -- Justin Lecher Institute for Neuroscience and Biophysics ISB3 - structural biochemistry Research Centre Juelich GmbH, 52425 Juelich,Germany phone: +49 2461 61 5385
signature.asc
Description: OpenPGP digital signature
