From: Magnus Lundborg <magnus.lundborg@scilifelab.se>
Date: Tue, 3 Nov 2020 20:35:14 +0000 (+0100)
Subject: Set pbcatom_input in order to pass later checks
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=3b8230560e84c06a44762aaa753f68931466d1a4;p=alexxy%2Fgromacs.git

Set pbcatom_input in order to pass later checks

pbcatom_input was not set. This meant that pbcatom checks in
set_pull_init() failed for large pull groups.

Fixes: #3786
---

diff --git a/src/gromacs/gmxpreprocess/readpull.cpp b/src/gromacs/gmxpreprocess/readpull.cpp
index 3ea9de9407..0a5b1afea5 100644
--- a/src/gromacs/gmxpreprocess/readpull.cpp
+++ b/src/gromacs/gmxpreprocess/readpull.cpp
@@ -456,6 +456,7 @@ void process_pull_groups(gmx::ArrayRef<t_pull_group>      pullGroups,
                       gmx::ssize(pullGroup.ind));
         }
 
+        pullGroup.pbcatom_input = pullGroup.pbcatom;
         if (pullGroup.ind.size() == 1)
         {
             /* No pbc is required for this group */