From add1fe5f8cdd16969f94d23cfa87aa4ccbe33310 Mon Sep 17 00:00:00 2001
From: Sebastian Kloth <sebastian.kloth@pkm.tu-darmstadt.de>
Date: Fri, 19 Jan 2024 17:12:39 +0100
Subject: [PATCH] Started selector example

---
 examples/selector.py | 24 ++++++++++++++++++++++++
 1 file changed, 24 insertions(+)
 create mode 100644 examples/selector.py

diff --git a/examples/selector.py b/examples/selector.py
new file mode 100644
index 0000000..ef7e295
--- /dev/null
+++ b/examples/selector.py
@@ -0,0 +1,24 @@
+from functools import partial
+
+import matplotlib.pyplot as plt
+from matplotlib import cm
+
+import mdevaluate as md
+
+data_dir = "/data/skloth/python_packages/mdevaluate_examples/plots"
+path_to_sim = "/data/skloth/sim/silica_pore/tip4p2005/D3_L6_S4.9_R0/T300_isochor/"
+trajectory = md.open(path_to_sim, topology="run.tpr", trajectory="out/traj_full.xtc")
+
+oxygen_water = trajectory.subset(atom_name="OW", residue_name="SOL")
+
+time, result_all = md.correlation.shifted_correlation(
+    partial(md.correlation.isf, q=22.7),
+    oxygen_water,
+    segments=10,
+    skip=0.1
+    )
+
+plt.figure()
+plt.plot(time, result_all)
+plt.xscale("log")
+plt.savefig(f"{data_dir}/selector.png", dpi=300, bbox_inches="tight")