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Add template compatibility check to create_atoms mol

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This commit is contained in:
Sieds Lykles
2024-02-19 20:50:03 +01:00
parent e299e4967d
commit 1f0194a218
1 changed files with 4 additions and 0 deletions
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src/create_atoms.cpp
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@ -175,6 +175,7 @@ void CreateAtoms::command(int narg, char **arg)
iarg += 2;
} else if (strcmp(arg[iarg], "mol") == 0) {
if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "create_atoms mol", error);
int molecular = atom->molecular;
int imol = atom->find_molecule(arg[iarg + 1]);
if (imol == -1)
error->all(FLERR, "Molecule template ID {} for create_atoms does not exist", arg[iarg + 1]);
@ -183,6 +184,9 @@ void CreateAtoms::command(int narg, char **arg)
"Only the first set will be used.");
mode = MOLECULE;
onemol = atom->molecules[imol];
if ((molecular == Atom::TEMPLATE) && (onemol != atom->avec->onemols[0]))
error->all(FLERR, "When using atom style template, create_atoms must use the same "
"molecule template as the atom style");
molseed = utils::inumeric(FLERR, arg[iarg + 2], false, lmp);
iarg += 3;
} else if (strcmp(arg[iarg], "units") == 0) {