On Tue, Aug 26, 2014 at 2:51 PM, Schubert, Carsten [JRDUS] < [email protected]> 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@laptop> phenix.pdb.hierarchy carsten.pdb . . . ### WARNING: consecutive residue_groups with same resid ### number of consecutive residue groups with same resid: 1 residue group: "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? -Nat