streamline reporter routines

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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streamline reporter routines #90

Open Whitford opened 4 months ago

Whitford commented 4 months ago

We should improve the reporter routines. Specifically, there are repeated getEnergy calls that should only occur once. If the simulation writes frequently, this may significantly slow down the performance.