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[pull] master from nglviewer:master #68

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merged 8 commits into from
May 26, 2023
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papillot and others added 8 commits April 4, 2023 20:47
The multiple TER records in this PDB each trigger the creation of a
new chain in the chain store.
As there is no chain name in the file, the calculateChainName function is
called and recomputes new chains based on connectivity and
chemical type.
In some cases the original number of chains could have been greater
than the number of chains after the calculateChainnames execution.
As the chainCount in the modelStore was not reset, it was possible
to execute the model.eachChain() callback more times than the
actual number of chain, over references that were non longer valid.
A side effect of this was the creation of PDB files that contained
duplicated sections.

This fix ensures that the chainCount value in the modelStore is consistent
with the execution of the `addChain` function.
Previously it was set from column 7 and left justified.
This was breaking some tools such as the receptor preparation script from
the AutoDock MGLTools which parses a number
from the substring [10:14].
This was due to a double increment in the same loop.
To conform with PDB format v3.3
@pull pull bot added the 猡碉笍 pull label May 26, 2023
@pull pull bot merged commit 83cea20 into bgruening:master May 26, 2023
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