[phenixbb] Ordered solvent in phenix.refine

[Oliver H. Weiergräber]

Hello,

after switching from version 1.20 to 1.21, I noticed that the updated 
list of waters generated by the ordered_solvent option in phenix.refine 
is no longer numbered sequentially; it seems a final re-numbering step 
is now skipped. Is this intentional? Of course it can be advantageous to 
keep waters from changing their numbers, e.g. if they are part of 
occupancy groups.
On a related note, is there a mechanism to protect certain "important" 
waters from being deleted while all the rest is updated as usual? One 
obvious option would be a dedicated chain ID, but afaik phenix.refine 
accepts a chain ID for output but not for input waters ...

Best regards,
Oliver

==================================================
   Prof. Oliver H. Weiergräber
   Institute of Biological Information Processing
   IBI-7: Structural Biochemistry
   Forschungszentrum Jülich
   52425 Jülich, Germany
   Tel.: +49 2461 61-2028
   Fax: +49 2461 61-9540
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