It's hard to tell without your complete scripts, but another possible explanation for your problem is in your atom selections. Either your input shift table might have problems (like missing a segid or something), or the selections of the relevant from and to atoms might have a problem (though I think I made those have good defaults before I left).
If you can send me everything, I could take a look at it while the baby's having her nap. --JK On Sep 15, 2009, at 10:42 AM, Charles at schwieters.org wrote: > -----BEGIN PGP SIGNED MESSAGE----- > Hash: SHA1 > > > Hi Chris-- > > Your message got bounced because it was too large including the > attachment. > > xplor-nih-owner at nmr.cit.nih.gov wrote: > >> >> I'm trying to run pasd/marvin using peak lists from c13 and n15 >> noesy data >> sets exported from cara in capp format (like cvn tutorial) and shift >> assignments in Pipp format (also like cvn tutorial). The >> initMatch3dC.tcl >> fails with the following message, >> >> >> and have attached the initMatch3dC.tcl.out file to this email. The >> problem >> doesn't seem to be formating of the 3dc_capp_def.PCK or >> c13noe.shifts files >> as the same formating worked just fine for the 3dn versions. It >> seems that >> all of the "shift assignments make no peak assignments" and that is >> why I got >> the empty list error. I'm not sure if this results from a >> difference in >> chemical shift between the spins and the peaks which is too large >> to be >> resolved by the initMatch3dC.tcl script or if this is some other >> problem. > > if this is the problem, you might increase the broad tolerances from > their standard values of 0.075ppm using the > -fromProtonBroadTolerancePPM > -toProtonBroadTolerancePPM > -fromHeavyatomBroadTolerancePPM > > flags for the standard3dInitMatch function. > > best regards-- > Charles > -----BEGIN PGP SIGNATURE----- > Version: GnuPG v1.4.9 (GNU/Linux) > Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/ > > > > iEYEARECAAYFAkqvp9EACgkQPK2zrJwS/lYyqgCeN0K43Bpl27VmCMt0NAmPjVhV > VoAAnRuaMpSAhFk3yQ7ekZjscJmDQiq2 > =DITK > -----END PGP SIGNATURE----- > _______________________________________________ > Xplor-nih mailing list > Xplor-nih at nmr.cit.nih.gov > http://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
