From e65c43da16aac8411a27ac1952d1e035c2a095ad Mon Sep 17 00:00:00 2001 From: David van der Spoel Date: Mon, 27 Jun 2016 14:47:24 +0200 Subject: [PATCH] Made gmx dos work again. Due to an error in the index handling gmx dos always stopped with a fatal error. Fixes #1996 Change-Id: Iba7685c1e1b86acc92427902a2187eb4e6c9f260 --- src/gromacs/gmxana/gmx_dos.c | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/gromacs/gmxana/gmx_dos.c b/src/gromacs/gmxana/gmx_dos.c index 5ac2090141..d67ac344f1 100644 --- a/src/gromacs/gmxana/gmx_dos.c +++ b/src/gromacs/gmxana/gmx_dos.c @@ -1,7 +1,7 @@ /* * This file is part of the GROMACS molecular simulation package. * - * Copyright (c) 2011,2012,2013,2014,2015, by the GROMACS development team, led by + * Copyright (c) 2011,2012,2013,2014,2015,2016, 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. @@ -89,7 +89,7 @@ static int calcMoleculesInIndexGroup(t_block *mols, int natoms, atom_id *index, gmx_fatal(FARGS, "The index group does not consist of whole molecules"); } i++; - if (i == natoms) + if (i > natoms) { gmx_fatal(FARGS, "Index contains atom numbers larger than the topology"); } -- 2.11.4.GIT