Fix xtc writer - Githubissues

patrickfuchs / buildH

:computer: Build hydrogen atoms from united-atom molecular dynamics of lipids and calculate the order parameters.

https://buildh.readthedocs.io/

BSD 3-Clause "New" or "Revised" License

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Closed HubLot closed 3 years ago

HubLot commented 3 years ago

This PR fix 2 issues:

a duplicate write of the 1st frame of XTC when requested an output trajectory with H (first commit)
write the box dimensions of each frame (retrieve from the read XTC) in the output trajectory