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…e runners for the matrix
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## main #77 +/- ##
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- Coverage 88.16% 86.96% -1.20%
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Files 7 7
Lines 338 353 +15
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+ Hits 298 307 +9
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src/openfe_analysis/reader.py
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| # The MDAnalysis trajectory "dt" is the iteration dt | ||
| # multiplied by the number of iterations between frames. | ||
| self._dt = _determine_iteration_dt(self._dataset) * np.diff(self._frames)[0] | ||
| self._frame_index = -1 |
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I wouldn't do this, let _read_frame set the frame_index to 0. Otherwise you're setting the variable to a value only for it to be reset two instructions later (it's a bit of a code smell).
src/openfe_analysis/reader.py
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| Path to the .nc file or an open Dataset. | ||
| index : int | ||
| Index of the state or replica to extract. May be negative. | ||
| view : {"state", "replica"}, default "state" |
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view is a bit unclear, I would maybe call it something like index_style or index_method? That way it's clear you're talking about how it's being indexed.
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Changed it to index_method!
src/openfe_analysis/reader.py
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| else: | ||
| size = self._dataset.dimensions["replica"].size | ||
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| self._index = index % size |
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I would call this multistate_index or something like that, otherwise it gets very confusing with frame_index, etc...
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