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The results of a haddock3 run can be made more insightful if you can quickly (seconds to minutes) change one of the parameters and see the results of that. This is what I would like to call a interactive analysis from now on.
The simplest and useful interactive analysis @mgiulini could think of is to let the user alter the scoring weights and recalculate the haddock3 score. Weights are parameters starting with w_ in the scoring module, see https://www.bonvinlab.org/haddock3/modules/scoring/emscoring.html . The user should get a form where they can see the current weights, alter them and press a button to start the rescoring.
The recalculated score would be in newly generated capri_ss.tsv and capri_clt.tsv files. On the CLI this would be followed up with running haddock3-analyse to generate all the new plots and html files. However in the webapp we could use the simple result interface (#49) to read the new tsv files.
To rescore we would need the original capri_ss.tsv file and the new weights (and maybe recipe file). These should somehow be given to a new haddock3 command. The new tsv could be stored in the completed run with i-VRESSE/bartender#76 . For example with input file output/12_caprieval_analysis/capri_ss.tsv would result in
output/interactive_analysis/12_caprieval_analysis/capri_ss.tsv or
output/analysis/12_caprieval_analysis_interactive/capri_ss.tsv or
To add a form the the result page we can no longer use the report.html generated with haddock3-analyse. We would need React components that can take the capri_*.tsv files and/or plotly JSON as input, see i-VRESSE/haddock3-analysis-components#2 .
We need to compose the report page out of components from the haddock3-analysis-components repo.
To run the interactive analysis we need to interact with a job running service.
The results of a haddock3 run can be made more insightful if you can quickly (seconds to minutes) change one of the parameters and see the results of that. This is what I would like to call a interactive analysis from now on.
The simplest and useful interactive analysis @mgiulini could think of is to let the user alter the scoring weights and recalculate the haddock3 score. Weights are parameters starting with
w_
in the scoring module, see https://www.bonvinlab.org/haddock3/modules/scoring/emscoring.html . The user should get a form where they can see the current weights, alter them and press a button to start the rescoring.The recalculated score would be in newly generated capri_ss.tsv and capri_clt.tsv files. On the CLI this would be followed up with running
haddock3-analyse
to generate all the new plots and html files. However in the webapp we could use the simple result interface (#49) to read the new tsv files.To rescore we would need the original capri_ss.tsv file and the new weights (and maybe recipe file). These should somehow be given to a new haddock3 command. The new tsv could be stored in the completed run with i-VRESSE/bartender#76 . For example with input file
output/12_caprieval_analysis/capri_ss.tsv
would result inoutput/interactive_analysis/12_caprieval_analysis/capri_ss.tsv
oroutput/analysis/12_caprieval_analysis_interactive/capri_ss.tsv
oroutput/analysis/13_interactive_analysis/capri_ss.tsv
we dont want to change the completed the run, only add files.output/12_caprieval_analysis/capri_ss.tsv
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