On Sun, Aug 16, 2015 at 3:56 PM, Eric Martz <ema...@microbio.umass.edu> wrote:
> Dear Bob, > > Here are three possible bugs (minor ones). > > ITEM ONE: > > "select %a" fails to select altloc="a". > "select %A" succeeds. > I report this "in case" it is a bug. > > Are there both "A" and "a"? > Jmol Aug 13: > > $ print _version > 1403016 > $ load =1bsz > HYDROLASE 01-SEP-98 1BSZ > PEPTIDE DEFORMYLASE AS FE2+ CONTAINING FORM (NATIVE) IN COMPLE > INHIBITOR POLYETHYLENE GLYCOL > found biomolecule 1: A > found biomolecule 2: B > found biomolecule 3: C > > $ select altloc="A" > 74 atoms selected > $ select altloc="a" > 74 atoms selected > $ select %A > 74 atoms selected > $ select %a > 0 atoms selected > $ > > $ load =1bsz as 1bsz.pdb 1bsz.pdb created $ print {*}.altloc.pivot { "" : 4272 "A" : 74 "B" : 74 "C" : 10 } > ITEM TWO: > The doc, under Atom Expressions, > under " RasMol biomolecular residue specifications" > says: > > %altLoc %1 %A %? > > Either the doc needs revision, or %? is not working (should be same as > "not %" I think) > > $ select %? > script compiler ERROR: invalid model specification > ---- > select %? <<<< > $ select %* > 4430 atoms selected > $ select all > 4430 atoms selected > $ select % > 4272 atoms selected > $ select not % > 158 atoms selected > $ print 4272 + 158 > 4430 > > doc error. > ITEM THREE: > Note that the first line of the PDB TITLE field is truncated in the above > report following the load command. Here are the first 3 lines of the PDB > file with the lost portion in red: > > HEADER HYDROLASE 01-SEP-98 > 1BSZ > TITLE PEPTIDE DEFORMYLASE AS FE2+ CONTAINING FORM (NATIVE) IN COMPLEX > WITH > TITLE 2 INHIBITOR POLYETHYLENE GLYCOL > > > Ah --- right -- because some files have the PDB number in columns starting with column 72. But I can test for that in the HEADER record. OK, that is fixed. I have a major update in prep. Are you able to test it in the next days, Eric? Bob > Best regards, Eric > > > > > ------------------------------------------------------------------------------ > > _______________________________________________ > Jmol-users mailing list > Jmol-users@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/jmol-users > > -- Robert M. Hanson Larson-Anderson Professor of Chemistry Chair, Department of Chemistry St. Olaf College Northfield, MN http://www.stolaf.edu/people/hansonr If nature does not answer first what we want, it is better to take what answer we get. -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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