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Improve mdin parsing to not split restraintmask fields using '=' wildcard char#1369

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swails merged 3 commits into
ParmEd:masterfrom
nffaruk:mdin_parse_fix
Sep 21, 2024
Merged

Improve mdin parsing to not split restraintmask fields using '=' wildcard char#1369
swails merged 3 commits into
ParmEd:masterfrom
nffaruk:mdin_parse_fix

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@nffaruk

@nffaruk nffaruk commented Aug 27, 2024

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The existing implementation of Amber mdin parsing splits fields at ',' and '=', but this causes issues with the restraintmask field that can use '=' for wildcards, e.g. '!@H=' would be used to do "don't restrain any H atom" (i.e. restrain only heavy atoms). So I've changed the splitting with regex and other checks for quoted field values.

@swails swails merged commit 6190e8d into ParmEd:master Sep 21, 2024
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2 participants