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Merge branch 'develop' into general-triclinic

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This commit is contained in:
Steve Plimpton
2024-02-21 14:53:32 -07:00
parent fc1132b083 81609d04e3
commit 835b65b644
105 changed files with 1858 additions and 923 deletions
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7
src/create_atoms.cpp
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@ -184,7 +184,8 @@ void CreateAtoms::command(int narg, char **arg)
if (imol == -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))
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;
onemol = atom->molecules[imol];
molseed = utils::inumeric(FLERR, arg[iarg + 2], false, lmp);
@ -305,6 +306,8 @@ void CreateAtoms::command(int narg, char **arg)
error->all(FLERR, "Invalid atom type in create_atoms mol command");
if (onemol->tag_require && !atom->tag_enable)
error->all(FLERR, "Create_atoms molecule has atom IDs, but system does not");
if (atom->molecular == Atom::TEMPLATE && onemol != atom->avec->onemols[0])
error->all(FLERR, "Create_atoms molecule template ID must be same as atom style template ID");
onemol->check_attributes();
@ -518,7 +521,7 @@ void CreateAtoms::command(int narg, char **arg)
// molcreate = # of molecules I created
tagint molcreate = (atom->nlocal - nlocal_previous) / onemol->natoms;
tagint molcreate = (atom->nlocal - nlocal_previous) / onemol->natoms * onemol->nmolecules;
// increment total bonds,angles,etc