[phenixbb] Missing sanity check of duplicate resids within one chain?
nechols at lbl.gov
Tue Aug 26 17:43:57 PDT 2014
On Tue, Aug 26, 2014 at 2:51 PM, Schubert, Carsten [JRDUS] <
CSCHUBER at its.jnj.com> wrote:
> Phenix (1.9-1692) seemingly happily accepted the input and proceeded
> with refinement and validation. After upgrading my coot installation to the
> latest build the error was flagged. I think this sort of mistake should
> have at least been flagged in the validation stage or is this out of scope
> for phenix?
As Dale notes, this is technically allowed by the PDB format - however, we
do already look out for it:
nat at laptop> phenix.pdb.hierarchy carsten.pdb
. . .
### WARNING: consecutive residue_groups with same resid ###
number of consecutive residue groups with same resid: 1
"HETATM 9327 CL CL S 3 .*. Cl1-"
next residue group:
"HETATM 9328 K K S 3 .*. K1+"
We could certainly present this warning elsewhere - the question is where
would it be most likely to be noticed?
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