From 0062645cbc7cfdd9c94cdad54fd32d18a1df597a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 14 Mar 2021 00:48:36 -0500 Subject: [PATCH] check for Atom::molecule_flag instead of Atom::molecular when using molecule ID only --- src/group.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/group.cpp b/src/group.cpp index 765fe4d85d..9139847045 100644 --- a/src/group.cpp +++ b/src/group.cpp @@ -200,7 +200,7 @@ void Group::assign(int narg, char **arg) else if (strcmp(arg[1],"molecule") == 0) category = MOLECULE; else if (strcmp(arg[1],"id") == 0) category = ID; - if ((category == MOLECULE) && (!atom->molecular)) + if ((category == MOLECULE) && (!atom->molecule_flag)) error->all(FLERR,"Group command requires atom attribute molecule"); if ((category == ID) && (!atom->tag_enable)) @@ -362,7 +362,7 @@ void Group::assign(int narg, char **arg) if (narg != 3) error->all(FLERR,"Illegal group command"); if (strcmp(arg[2],"molecule") == 0) { - if (!atom->molecular) + if (!atom->molecule_flag) error->all(FLERR,"Group command requires atom attribute molecule"); add_molecules(igroup,bit);