From 710b575a0ccf6e0b03032838fd20cec5439d5ffb Mon Sep 17 00:00:00 2001
From: beale_j <john.beale@psi.ch>
Date: Tue, 24 Mar 2026 13:52:46 +0100
Subject: [PATCH] example roi parameters for yml file for refinement

---
 roi.yml | 41 +++++++++++++++++++++++++++++++++++++++++
 1 file changed, 41 insertions(+)
 create mode 100644 roi.yml

diff --git a/roi.yml b/roi.yml
new file mode 100644
index 0000000..2df43f0
--- /dev/null
+++ b/roi.yml
@@ -0,0 +1,41 @@
+regions:
+
+  site_1:
+    description: iodide_1
+    atoms:
+      - atom: I
+        res_name: IOD
+        chain: B
+        resid: 10
+
+  site_2:
+    description: iodide_2
+    atoms:
+      - atom: I
+        res_name: IOD
+        chain: B
+        resid: 12
+
+  site_3:
+    description: iodide_3
+    atoms:
+      - atom: I
+        res_name: IOD
+        chain: B
+        resid: 13
+
+  site_4:
+    description: iodide_4
+    atoms:
+      - atom: I
+        res_name: IOD
+        chain: B
+        resid: 14
+
+  site_5:
+    description: main_chain
+    atoms:
+      - atom: O
+        res_name: ARG
+        chain: A
+        resid: 73