Raise Sorry() when molprobity.reduce is run on mmCIF file

ReliaSolve / cctbx_project

Computational Crystallography Toolbox

https://cctbx.github.io

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Closed russell-taylor closed 9 months ago

russell-taylor commented 9 months ago

Phenix always calls original reduce using the mmtbx/utils/init.py/run_reduce_with_timeout() function

This function has the file as a list of strings if it is to be passed to standard input
We should be able to handle both external-file (by name) and internal (by parsing) here

@todo: There may not be a clear definition of which format it is

@todo: Report in the Sorry message that mmtbx.reduce2 is available

russell-taylor commented 9 months ago

Added in commit ea817aaebba6eb7ae2fff91572e0c112727b6796 on reduce2-speedup branch