Fix grompp unbound atom check

The check in grompp for unbound atoms would check for any
potential (and constraints) instead of only potentials involving
two atoms. This enabled false negatives.

Change-Id: I677b86a4e4bbe8cd0c6a8a0bf43983be622edfa6

diff --git a/src/gromacs/gmxpreprocess/grompp.cpp b/src/gromacs/gmxpreprocess/grompp.cpp
index 3922eeb01c1e046fad881d005632817aa2e477c6..0e68f1bd94b6ffca06ccb7b44a0c1761085f9dc8 100644 (file)
--- a/src/gromacs/gmxpreprocess/grompp.cpp
+++ b/src/gromacs/gmxpreprocess/grompp.cpp
@@ -3,7 +3,8 @@
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014,2015,2016,2017,2018,2019, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2016,2017 by the GROMACS development team.
+ * Copyright (c) 2018,2019,2020, 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.
@@ -1353,7 +1354,7 @@ static void checkForUnboundAtoms(const gmx_moltype_t* molt, gmx_bool bVerbose, w
 
     for (int ftype = 0; ftype < F_NRE; ftype++)
     {
-        if (((interaction_function[ftype].flags & IF_BOND) && ftype != F_CONNBONDS)
+        if (((interaction_function[ftype].flags & IF_BOND) && NRAL(ftype) == 2 && ftype != F_CONNBONDS)
             || (interaction_function[ftype].flags & IF_CONSTRAINT) || ftype == F_SETTLE)
         {
             const InteractionList& il   = molt->ilist[ftype];