From: Berk Hess <hess@kth.se>
Date: Mon, 30 Aug 2021 08:19:53 +0000 (+0200)
Subject: Fix grompp note on comm removal with posres
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=10719f5860683ebaf10667f8008a4f896250c8e0;p=alexxy%2Fgromacs.git

Fix grompp note on comm removal with posres

The grompp note with position restraints and center of mass motion
removal checked for absolute reference instead of COMM removal.
This bug was introduced in commit 0c7124d7 when fixing #3996.

Fixes #4128
---

diff --git a/docs/release-notes/2021/2021.4.rst b/docs/release-notes/2021/2021.4.rst
index f2d3319ea3..69a9b7cabe 100644
--- a/docs/release-notes/2021/2021.4.rst
+++ b/docs/release-notes/2021/2021.4.rst
@@ -19,6 +19,11 @@ Fixes where mdrun could behave incorrectly
 Fixes for ``gmx`` tools
 ^^^^^^^^^^^^^^^^^^^^^^^
 
+grompp now prints a note again when combining center of mass motion removal and position restraints
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+:issue:`4128`
+
 Fixes that affect portability
 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
 
diff --git a/src/gromacs/gmxpreprocess/readir.cpp b/src/gromacs/gmxpreprocess/readir.cpp
index 2ca9db0586..05c87c3786 100644
--- a/src/gromacs/gmxpreprocess/readir.cpp
+++ b/src/gromacs/gmxpreprocess/readir.cpp
@@ -4227,7 +4227,7 @@ void triple_check(const char* mdparin, t_inputrec* ir, gmx_mtop_t* sys, warninp_
 
     set_warning_line(wi, mdparin, -1);
 
-    if (allTrue(haveAbsoluteReference(*ir)) && allTrue(havePositionRestraints(*sys)))
+    if (ir->comm_mode != ecmNO && allTrue(havePositionRestraints(*sys)))
     {
         warning_note(wi,
                      "Removing center of mass motion in the presence of position restraints might "