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check for Atom::molecule_flag instead of Atom::molecular when using molecule ID only

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Axel Kohlmeyer
2021-03-14 00:48:36 -05:00
parent 9be96fb96a
commit 0062645cbc
1 changed files with 2 additions and 2 deletions
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4
src/group.cpp
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@ -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],"molecule") == 0) category = MOLECULE;
else if (strcmp(arg[1],"id") == 0) category = ID; 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"); error->all(FLERR,"Group command requires atom attribute molecule");
if ((category == ID) && (!atom->tag_enable)) 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 (narg != 3) error->all(FLERR,"Illegal group command");
if (strcmp(arg[2],"molecule") == 0) { if (strcmp(arg[2],"molecule") == 0) {
if (!atom->molecular) if (!atom->molecule_flag)
error->all(FLERR,"Group command requires atom attribute molecule"); error->all(FLERR,"Group command requires atom attribute molecule");
add_molecules(igroup,bit); add_molecules(igroup,bit);