This message is generated by clipper if you ask for the electron density
at a coordinate in the map and give the coordinate as NaNs.
Now why the coordinate should be NaNs is another question - presumably
coot or mmdb related.
K
Peter Simone wrote:
Thanks for the reply. Here's the exact message:
Failure to find grid coordinate uvw = (2147483647,2147483647,2147483647)
Xmap: Internal map ASU error - P 2ac 2ac Nuvw = ( 48, 80, 160)
terminate called after throwing an instance of 'clipper::Message_fatal'
/sw/bin/coot: line 6: 2399 Abort trap /sw/bin/coot-real "$@"
I made a few discoveries while trying to recreate the error which may or may
not be helpful. When only planar restraints is selected there is no problem,
but the error occurred when either torsion restraints or Ramachandran
restraints is selected. The error only seems to occur for certain residues.
I've only tested a few residues in my structure and so far it has only occurred
with one of them (a Leu). I tested another Leu and it worked fine. I also
thought it might be specific to residues with bad rotamers, but I tested
another one and had no error. I've tested with two maps (mtz files) so far and
both had the same problem. One was a 2Fo-Fc map and the other was a Fo-Fc map,
if that makes a difference. I'm using Coot 0.6.2-pre-1 on OS X 10.6.6 and Coot
0.6.1 on CentOS 5.5.
Something else I noticed which isn't really related: on Coot 0.6.2-pre-1 on OS X when I select only torsion
and planar restraints, "Torsions" shows up in the "Accept refinement" window. However,
when torsion, planar, and Ramachandran restraints are all selected, "Torsions" no longer appears.
Thanks again,
Peter Simone
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