From cb9ba64bd59a009730fa68307c04238ff05c7be6 Mon Sep 17 00:00:00 2001
From: Michael Taylor <mgt16@lanl.gov>
Date: Thu, 26 Sep 2024 10:07:04 -0600
Subject: [PATCH] Add random bound on random sampler.

---
 architector/io_samplers.py | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/architector/io_samplers.py b/architector/io_samplers.py
index 88af311..bd21bb5 100644
--- a/architector/io_samplers.py
+++ b/architector/io_samplers.py
@@ -326,9 +326,10 @@ def random_sampler(relaxed_mol, n=10, seed=42, min_rmsd=0.1, max_rmsd=0.5,
     total_out = 0
     max_attempts = max_attempts + n
     count = 0
-    max_dist = max_rmsd*0.9
     with tqdm(total=n) as pbar:
         while (total_out < n) and (count < max_attempts):
+            # Randomize magnitude of displacement
+            max_dist = max_rmsd*np.random.random()
             count += 1
             out_atoms = relaxed_atoms.copy()
             # Generate random displacements