From b96028eaf2490554cfffa5021455dc737c81fe72 Mon Sep 17 00:00:00 2001
From: Christoph Scherer <christophscherer83@gmail.com>
Date: Sat, 22 Oct 2022 16:38:37 +0200
Subject: [PATCH] Update pair_threebody_table.cpp

Correcting for hard coded ntheta = 79 in the extreme case that theta is exactly equal to 180.0 degrees.
---
 src/MANYBODY/pair_threebody_table.cpp | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/MANYBODY/pair_threebody_table.cpp b/src/MANYBODY/pair_threebody_table.cpp
index 044f69a8da..74367defba 100644
--- a/src/MANYBODY/pair_threebody_table.cpp
+++ b/src/MANYBODY/pair_threebody_table.cpp
@@ -708,7 +708,7 @@ void PairThreebodyTable::uf_lookup(Param *pm, double r12, double r13, double the
     if (r13 == (pm->mltable->rmin - 0.5 * dr)) { nr13 = 0; }
     nr13 -= nr12;
     ntheta = (theta - 0.00000001) / dtheta;
-    if (theta == 180.0) { ntheta = 79; }
+    if (theta == 180.0) { ntheta = (pm->mltable->ninput * 2)-1; }
     itable = 0;
     for (i = 0; i < nr12; i++) { itable += (pm->mltable->ninput - i); }
     itable += nr13;
@@ -721,7 +721,7 @@ void PairThreebodyTable::uf_lookup(Param *pm, double r12, double r13, double the
     nr13 = (r13 - pm->mltable->rmin + 0.5 * dr - 0.00000001) / dr;
     if (r13 == (pm->mltable->rmin - 0.5 * dr)) { nr13 = 0; }
     ntheta = (theta - 0.00000001) / dtheta;
-    if (theta == 180.0) { ntheta = 79; }
+    if (theta == 180.0) { ntheta = (pm->mltable->ninput * 2)-1; }
     itable = nr12 * (pm->mltable->ninput);
     itable += nr13;
     itable *= (pm->mltable->ninput * 2);