[phenixbb] can phenix.refine create a diff of the current inputfile with the pdb from the last run before refining?

Ralf W. Grosse-Kunstleve rwgk at cci.lbl.gov
Thu Apr 22 13:49:02 PDT 2010

> I think the underlying problem is that Phenix ADDS on PDB files defined
> at the commandline to whatever is defined in the .def file. I mentioned
> this a couple of year back to Ralf as an improvement request, but did
> not get very far. If one could force Phenix only to only read the pdb
> file defined on the command line and ignore the one in the *002.def file
> these kind of minor headaches would go away. 

It is tricky to support both input of multiple pdb files and
easily overriding the pdb file name in the .def file.
Maybe I've made the wrong choice when deciding which of the two
features is more important?
How often do people want to give multiple pdb files to phenix.refine?
If that's less common than the wish to override the name in the .def
file we could change phenix.refine to only allow one file name. It
would only use the last one given (like any other non-multiple
Multiple pdb files would then need to be concatenated externally.
It would be an easy change.


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