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smog-server / OpenSMOG

OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.
MIT License
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add checks for repeating XML names #86

Closed Whitford closed 4 months ago

Whitford commented 5 months ago

It has been reported that if you included two contact groups in the xml file with the same name, they will be overwritten. It should flag an error.

Whitford commented 4 months ago

This is now addressed in commit 7b6f445 An index is internally prepended to the name, so it is not possible to have repeating names internally. It is possible that this will cause trouble for some someone down the line, but the chances are slim.

Whitford commented 4 months ago

Ok, this leads to messages that can be confusing. I'll just put a check in that verifies the names are not repeated.

Whitford commented 4 months ago

check added