In discussion with ccp4i2 developers, it has become clear that it would be useful for dui to create a list of output files (exported MTZs and their associated dials.export.log files) so that i2 can capture the correct files for downstream tasks.
At the moment, a DUI session could result in any number of MTZ files with arbitrary filenames. It would make things easier for i2 if every export job in DUI added a record to a file with a known name (say dui_files/output.json). If DUI overwrites a previously created file then the relevant record should be replaced in output.json rather than a new one appended.
The records in output.json could also include other information, such as whether an MTZ is scaled and merged, which means that i2 would not have to figure this out itself for each output file.
luisodls
commented
4 years ago
In discussion with ccp4i2 developers, it has become clear that it would be useful for dui to create a list of output files (exported MTZs and their associated
dials.export.logfiles) so that i2 can capture the correct files for downstream tasks.At the moment, a DUI session could result in any number of MTZ files with arbitrary filenames. It would make things easier for i2 if every export job in DUI added a record to a file with a known name (say
dui_files/output.json). If DUI overwrites a previously created file then the relevant record should be replaced inoutput.jsonrather than a new one appended.The records in
output.jsoncould also include other information, such as whether an MTZ is scaled and merged, which means that i2 would not have to figure this out itself for each output file.