diff --git a/src/REPLICA/bosonic_exchange.cpp b/src/REPLICA/bosonic_exchange.cpp index 53bfddd262..4491369013 100644 --- a/src/REPLICA/bosonic_exchange.cpp +++ b/src/REPLICA/bosonic_exchange.cpp @@ -35,7 +35,7 @@ using namespace LAMMPS_NS; BosonicExchange::BosonicExchange(LAMMPS *lmp, int nbosons, int np, int bead_num, bool mic, bool beta_convention) : Pointers(lmp), nbosons(nbosons), np(np), bead_num(bead_num), apply_minimum_image(mic), - physical_beta_convention(beta_convention), x(nullptr), x_pref(nullptr), x_next(nullptr), + physical_beta_convention(beta_convention), x(nullptr), x_prev(nullptr), x_next(nullptr), E_kn(nullptr), V(nullptr), V_backwards(nullptr), connection_probabilities(nullptr), temp_nbosons_array(nullptr) { diff --git a/src/REPLICA/fix_pimd_langevin.cpp b/src/REPLICA/fix_pimd_langevin.cpp index a8c1ee9fe7..711ce4989c 100644 --- a/src/REPLICA/fix_pimd_langevin.cpp +++ b/src/REPLICA/fix_pimd_langevin.cpp @@ -53,8 +53,12 @@ using MathConst::MY_SQRT2; using MathConst::THIRD; using MathSpecial::powint; -static std::map Barostats{{MTTK, "MTTK"}, {BZP, "BZP"}}; -static std::map Ensembles{{NVE, "NVE"}, {NVT, "NVT"}, {NPH, "NPH"}, {NPT, "NPT"}}; +static std::map Barostats{{FixPIMDLangevin::MTTK, "MTTK"}, + {FixPIMDLangevin::BZP, "BZP"}}; +static std::map Ensembles{{FixPIMDLangevin::NVE, "NVE"}, + {FixPIMDLangevin::NVT, "NVT"}, + {FixPIMDLangevin::NPH, "NPH"}, + {FixPIMDLangevin::NPT, "NPT"}}; /* ---------------------------------------------------------------------- */ @@ -240,7 +244,7 @@ FixPIMDLangevin::FixPIMDLangevin(LAMMPS *lmp, int narg, char **arg) : else if (strcmp(arg[i + 1], "no") == 0) removecomflag = 0; } else if (strcmp(arg[i], "") != 0) { - error->universe_all(FLERR, fmt::format("Unknown keyword {} for fix {}", arg[i], style)); + error->universe_all(FLERR, fmt::format("Unknown keyword {} for fix {}", arg[i], style)); } } diff --git a/src/REPLICA/fix_pimd_langevin.h b/src/REPLICA/fix_pimd_langevin.h index f2447597f6..4f1bac2532 100644 --- a/src/REPLICA/fix_pimd_langevin.h +++ b/src/REPLICA/fix_pimd_langevin.h @@ -22,15 +22,6 @@ FixStyle(pimd/langevin,FixPIMDLangevin); #include "fix.h" -enum { PIMD, NMPIMD }; -enum { PHYSICAL, NORMAL }; -enum { BAOAB, OBABO }; -enum { ISO, ANISO, TRICLINIC }; -enum { PILE_L }; -enum { MTTK, BZP }; -enum { NVE, NVT, NPH, NPT }; -enum { SINGLE_PROC, MULTI_PROC }; - namespace LAMMPS_NS { class FixPIMDLangevin : public Fix { @@ -38,6 +29,15 @@ class FixPIMDLangevin : public Fix { FixPIMDLangevin(class LAMMPS *, int, char **); ~FixPIMDLangevin() override; + enum { PIMD, NMPIMD }; + enum { PHYSICAL, NORMAL }; + enum { BAOAB, OBABO }; + enum { ISO, ANISO, TRICLINIC }; + enum { PILE_L }; + enum { MTTK, BZP }; + enum { NVE, NVT, NPH, NPT }; + enum { SINGLE_PROC, MULTI_PROC }; + int setmask() override; void init() override; diff --git a/src/REPLICA/fix_pimd_nvt.h b/src/REPLICA/fix_pimd_nvt.h index 5b3ac1cde2..a0bff062ab 100644 --- a/src/REPLICA/fix_pimd_nvt.h +++ b/src/REPLICA/fix_pimd_nvt.h @@ -25,13 +25,13 @@ FixStyle(pimd/nvt,FixPIMDNVT); namespace LAMMPS_NS { -enum { PIMD, NMPIMD, CMD }; - class FixPIMDNVT : public Fix { public: FixPIMDNVT(class LAMMPS *, int, char **); ~FixPIMDNVT() override; + enum { PIMD, NMPIMD, CMD }; + int setmask() override; void init() override; @@ -55,7 +55,6 @@ class FixPIMDNVT : public Fix { void unpack_forward_comm(int, int, double *) override; protected: - int method; int np; double inverse_np;