From df7b62b65dc7453d061f4d48ddadbb1548fdd68e Mon Sep 17 00:00:00 2001 From: edisj Date: Fri, 26 Jul 2024 06:44:18 -0700 Subject: [PATCH] add start stop step --- mdaadb/analysis.py | 15 +++++++++++++-- 1 file changed, 13 insertions(+), 2 deletions(-) diff --git a/mdaadb/analysis.py b/mdaadb/analysis.py index 0213bd4..f1f0978 100644 --- a/mdaadb/analysis.py +++ b/mdaadb/analysis.py @@ -88,7 +88,16 @@ def _get_universe(self, simID: int) -> mda.Universe: return universe - def run(self, simID: int, **kwargs: dict) -> None: + def run( + self, + simID: int, + start=None, + stop=None, + step=None, + frames=None, + verbose=None, + **kwargs: dict + ) -> None: """Run the analysis for a simulation given by `simID`. Parameters @@ -108,7 +117,9 @@ def run(self, simID: int, **kwargs: dict) -> None: if self.hooks["pre_run"] is not None: self.hooks["pre_run"](self.db, simID) - self._analysis.run() + self._analysis.run( + start=start, stop=stop, step=step, frames=frames, verbose=verbose + ) if self.hooks["post_run"] is not None: self.hooks["post_run"](self.db, simID)