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kassonlab / gmxapi

(outdated) fork of https://gitlab.com/gromacs/gromacs
http://gmxapi.org/
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TPR Utilities #189

Closed eirrgang closed 5 years ago

eirrgang commented 5 years ago

work in progress

New TPR file and file handle classes. New "Source" classes for objects that can provide the various major data in simulation (simulation parameters, topology, structure, simulation state). Tools to read and write TPR files with objects of these classes for input/output.

still plenty of to-dos, but it is confirmed that we can write a new TPR file with updated simulation parameters in a nice API-ish way.

eirrgang commented 5 years ago

These changes have been incorporated into other PRs