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document restriction for molecule sets. improve warning message.

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This commit is contained in:
Axel Kohlmeyer
2024-02-09 11:03:44 -05:00
parent 245f8c2fad
commit 524470f9fc
2 changed files with 7 additions and 1 deletions
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5
doc/src/create_atoms.rst
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@ -536,6 +536,11 @@ command.
A rotation vector specified for a single molecule must be in A rotation vector specified for a single molecule must be in
the z-direction for a 2d model. the z-direction for a 2d model.
For :doc:`molecule templates <molecule>` that are created from multiple
files, i.e. contain multiple molecule *sets*, only the first set is
used. To create multiple molecules the files currently need to be
merged and different molecule IDs assigned with a Molecules section.
Related commands Related commands
"""""""""""""""" """"""""""""""""

3
src/create_atoms.cpp
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@ -179,7 +179,8 @@ void CreateAtoms::command(int narg, char **arg)
if (imol == -1) if (imol == -1)
error->all(FLERR, "Molecule template ID {} for create_atoms does not exist", arg[iarg + 1]); error->all(FLERR, "Molecule template ID {} for create_atoms does not exist", arg[iarg + 1]);
if ((atom->molecules[imol]->nset > 1) && (comm->me == 0)) if ((atom->molecules[imol]->nset > 1) && (comm->me == 0))
error->warning(FLERR, "Molecule template for create_atoms has multiple molecules"); error->warning(FLERR, "Molecule template for create_atoms has multiple molecule sets. "
"Only the first set will be used.");
mode = MOLECULE; mode = MOLECULE;
onemol = atom->molecules[imol]; onemol = atom->molecules[imol];
molseed = utils::inumeric(FLERR, arg[iarg + 2], false, lmp); molseed = utils::inumeric(FLERR, arg[iarg + 2], false, lmp);