I believe I just fixed this. Please check the prototype jar files at
http://www.stolaf.edu/people/hansonr/jmol/test/json
The problem was with negative dihedrals, specifically. I introduced that
bug when
I introduced
(1) adding range to monitor/measure command:
monitor <min_dist> <max_dist> ALL (atom set) (atom set)....
This allows for better control over measurements.
parameters are optional, but the ALL keyword is necessary if
the distances are omitted in order to designate that all
occurances within the atom sets are depicted. Examples:
monitor 1.2 2.0 (carbon) (oxygen)
monitor ALL (atomno=1) (atomno=2)
Note that unless otherwise specified, all matching
criteria in ALL frames are generated, thus allowing
for "animated" measures.
[EMAIL PROTECTED] wrote:
Hi,
In the svn version, some (but not all) dihedral angles
are returned as "null".
For example in the Jmol-datafiles/aminoacids/ala.mol file
you get in the measurement table.
178.8 8H 1C 2C 10H
null 9H 1C 2C 10H
Similarly in the viewer display the 178.8 value is shown
but no value a at is dsiplayed for the "null" entry.
This bug seems to affect abour half the dihedral angles in
the molecules I've tested.
(I incorrectly reported it as fixed last week, but this
because I just happened to try an OK molecule, sorry.)
The problem is definitely there in revision 4618,
I can't build from SVN this morning.
Thanks
Dave
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