From 13fb18832352f70a70367415c2a8c51418e4b06b Mon Sep 17 00:00:00 2001
From: Hippolyte Verdier <hverdier@pasteur.fr>
Date: Fri, 28 Oct 2022 15:34:22 +0200
Subject: [PATCH] small things
---
examples/trajs-files.ipynb | 9 +++++++++
src/palm_tools/analysis/mmd_analysis.py | 1 +
2 files changed, 10 insertions(+)
diff --git a/examples/trajs-files.ipynb b/examples/trajs-files.ipynb
index 6dd1eca..d73c29b 100644
--- a/examples/trajs-files.ipynb
+++ b/examples/trajs-files.ipynb
@@ -1983,6 +1983,15 @@
"plt.legend()"
]
},
+ {
+ "cell_type": "code",
+ "execution_count": null,
+ "metadata": {},
+ "outputs": [],
+ "source": [
+ "mmd.find_closest_trajectories()"
+ ]
+ },
{
"cell_type": "markdown",
"metadata": {},
diff --git a/src/palm_tools/analysis/mmd_analysis.py b/src/palm_tools/analysis/mmd_analysis.py
index 6019d5f..d39121f 100644
--- a/src/palm_tools/analysis/mmd_analysis.py
+++ b/src/palm_tools/analysis/mmd_analysis.py
@@ -548,6 +548,7 @@ class GroupBasedAnalysisStep(LatentVecsBasedAnalysisStep):
)
df = df.loc[df["distance"] < max_dist]
df.sort_values("distance", inplace=True)
+ df = df.groupby("traj_ID").first().reset_index()
trajs = []
for i, row in df.iterrows():
--
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