diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp index ae08a624a9..616c6a1d4e 100644 --- a/src/REACTION/fix_bond_react.cpp +++ b/src/REACTION/fix_bond_react.cpp @@ -191,7 +191,7 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : int iarg = 3; stabilization_flag = 0; - molid_mode = Reset_mol_ids::Yes; + molid_mode = RESET_MOL_IDS::YES; int num_common_keywords = 2; for (int m = 0; m < num_common_keywords; m++) { if (strcmp(arg[iarg],"stabilization") == 0) { @@ -209,9 +209,9 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : if (iarg+2 > narg) error->all(FLERR,"Illegal fix bond/react command: " "'reset_mol_ids' keyword has too few arguments"); std::string str = arg[iarg+1]; - if (str == "yes") molid_mode = Reset_mol_ids::Yes; - else if (str == "no") molid_mode = Reset_mol_ids::No; - else if (str == "molmap") molid_mode = Reset_mol_ids::Molmap; + if (str == "yes") molid_mode = RESET_MOL_IDS::YES; + else if (str == "no") molid_mode = RESET_MOL_IDS::NO; + else if (str == "molmap") molid_mode = RESET_MOL_IDS::MOLMAP; else error->all(FLERR,"Unknown option for 'reset_mol_ids' keyword"); iarg += 2; } else if (strcmp(arg[iarg],"react") == 0) { @@ -219,7 +219,7 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : } else error->all(FLERR,"Illegal fix bond/react command: unknown keyword"); } - if (molid_mode == Reset_mol_ids::Yes) { + if (molid_mode == RESET_MOL_IDS::YES) { delete reset_mol_ids; reset_mol_ids = new ResetAtomsMol(lmp); reset_mol_ids->create_computes(id,group->names[igroup]); @@ -492,7 +492,7 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : } } - if (molid_mode == Reset_mol_ids::Molmap) { + if (molid_mode == RESET_MOL_IDS::MOLMAP) { for (int myrxn = 0; myrxn < nreacts; myrxn++) { onemol = atom->molecules[unreacted_mol[myrxn]]; twomol = atom->molecules[reacted_mol[myrxn]]; @@ -3152,7 +3152,7 @@ void FixBondReact::update_everything() // find current max molecule ID and shift for each proc tagint moloffset = 0; - if (molid_mode == Reset_mol_ids::Molmap) { + if (molid_mode == RESET_MOL_IDS::MOLMAP) { tagint maxmol_all = 0; for (int i = 0; i < atom->nlocal; i++) maxmol_all = MAX(maxmol_all, atom->molecule[i]); MPI_Allreduce(MPI_IN_PLACE, &maxmol_all, 1, MPI_LMP_TAGINT, MPI_MAX, world); @@ -3175,7 +3175,7 @@ void FixBondReact::update_everything() // assumes consistent molecule IDs in pre- and post-reaction template // NOTE: all procs assumed to have same update_mega_glove for second pass // NOTE: must be done before add atoms, because add_atoms deletes ghost info - if (molid_mode == Reset_mol_ids::Molmap) { + if (molid_mode == RESET_MOL_IDS::MOLMAP) { for (int i = 0; i < update_num_mega; i++) { rxnID = update_mega_glove[0][i]; onemol = atom->molecules[unreacted_mol[rxnID]]; @@ -4506,7 +4506,7 @@ void FixBondReact::post_integrate_respa(int ilevel, int /*iloop*/) void FixBondReact::post_force(int /*vflag*/) { - if (molid_mode == Reset_mol_ids::Yes) reset_mol_ids->reset(); + if (molid_mode == RESET_MOL_IDS::YES) reset_mol_ids->reset(); } /* ---------------------------------------------------------------------- */ diff --git a/src/REACTION/fix_bond_react.h b/src/REACTION/fix_bond_react.h index a519caec67..04cd8c9b1b 100644 --- a/src/REACTION/fix_bond_react.h +++ b/src/REACTION/fix_bond_react.h @@ -37,7 +37,7 @@ class FixBondReact : public Fix { enum { MAXNAME = 256 }; // max character length of react-ID enum { MAXCONIDS = 4 }; // max # of IDs used by any constraint enum { MAXCONPAR = 5 }; // max # of constraint parameters - enum class Reset_mol_ids { Yes, No, Molmap }; // values for reset_mol_ids keyword + enum RESET_MOL_IDS { YES, NO, MOLMAP }; // values for reset_mol_ids keyword FixBondReact(class LAMMPS *, int, char **); ~FixBondReact() override; @@ -67,7 +67,7 @@ class FixBondReact : public Fix { int *max_rxn, *nlocalkeep, *nghostlykeep; tagint lastcheck; int stabilization_flag; - Reset_mol_ids molid_mode; + RESET_MOL_IDS molid_mode; int custom_exclude_flag; int **rate_limit; int **store_rxn_count;