From: Berk Hess <hess@kth.se>
Date: Tue, 12 Jan 2021 07:38:38 +0000 (+0000)
Subject: Avoid NMR restraints calls for MTS levels > 0
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=5f13edf9ff324fd6e0574dbfa724ae0a7e34e8e3;p=alexxy%2Fgromacs.git

Avoid NMR restraints calls for MTS levels > 0

Distance and orientation restraint code was called for MTS levels > 0
whereas this should not happen.

Fixes #3863
---

diff --git a/src/gromacs/listed_forces/listed_forces.cpp b/src/gromacs/listed_forces/listed_forces.cpp
index e64de500d0..ee298f5a51 100644
--- a/src/gromacs/listed_forces/listed_forces.cpp
+++ b/src/gromacs/listed_forces/listed_forces.cpp
@@ -2,7 +2,7 @@
  * This file is part of the GROMACS molecular simulation package.
  *
  * Copyright (c) 2014,2015,2016,2017,2018 by the GROMACS development team.
- * Copyright (c) 2019,2020, by the GROMACS development team, led by
+ * Copyright (c) 2019,2020,2021, by the GROMACS development team, led by
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
  * top-level source directory and at http://www.gromacs.org.
@@ -724,8 +724,11 @@ void ListedForces::calculate(struct gmx_wallcycle*                     wcycle,
     // Todo: replace all rvec use here with ArrayRefWithPadding
     const rvec* x = as_rvec_array(coordinates.paddedArrayRef().data());
 
+    const bool calculateRestInteractions =
+            interactionSelection_.test(static_cast<int>(ListedForces::InteractionGroup::Rest));
+
     t_pbc pbc_full; /* Full PBC is needed for position restraints */
-    if (haveRestraints(*fcdata))
+    if (calculateRestInteractions && haveRestraints(*fcdata))
     {
         if (!idef.il[F_POSRES].empty() || !idef.il[F_FBPOSRES].empty())
         {