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remove logger for SI in mdpow.fep #276

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merged 1 commit into from
Sep 5, 2023
Merged

remove logger for SI in mdpow.fep #276

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11 changes: 0 additions & 11 deletions mdpow/fep.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1179,7 +1179,6 @@ def collect_alchemlyb(
for l in lambdas:
xvg_file = self.dgdl_xvg(self.wdir(component, l))
xvg_df = extract(xvg_file, T=self.Temperature).iloc[start:stop:stride]
full_len = len(xvg_df)
if SI:
logger.info(
"Performing statistical inefficiency analysis for window %s %04d"
Expand All @@ -1190,16 +1189,6 @@ def collect_alchemlyb(
ts = ts.set_index("time")
# use the statistical_inefficiency function to subsample the data
xvg_df = statistical_inefficiency(xvg_df, ts, conservative=True)
logger.info(
"The statistical inefficiency value is {:.4f}.".format(
full_len / len(xvg_df) / 2
)
)
logger.info(
"The data are subsampled every {:d} frames.".format(
int(np.ceil(full_len / len(xvg_df) / 2))
)
)
val.append(xvg_df)
self.results.xvg[component] = (np.array(lambdas), pd.concat(val))

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