This PR adds the selection option for superposer.
With this, the user can provide specific selection like "backbone and segid A".
If no selection is provided, the whole structure is taken.
If the user wants to provide a selection, it needs to be exactly two at the moment.
One for the reference structure and one for the mobile structure.
If the user provides more than two structures, the second selection is used for all mobiles.
This is just a temporarily solution used for the benchmark of my bachelor thesis. It can be extended for more selection strings.
Example call:
superposer 6itj 6db4 --method mmligner --select "backbone and segid A and name CA; backbone and segid A and name CA"
codecov-commenter
commented
2 years ago
Description
This PR adds the selection option for superposer. With this, the user can provide specific selection like "backbone and segid A". If no selection is provided, the whole structure is taken. If the user wants to provide a selection, it needs to be exactly two at the moment. One for the reference structure and one for the mobile structure. If the user provides more than two structures, the second selection is used for all mobiles. This is just a temporarily solution used for the benchmark of my bachelor thesis. It can be extended for more selection strings.
Example call:
Already contains the following (open) PRs :
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PR #90:
PR #94:
PR #114:
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