diff --git a/src/RHEO/pair_rheo_react.cpp b/src/RHEO/pair_rheo_react.cpp index 49c24cf501..7ec63bb2a9 100644 --- a/src/RHEO/pair_rheo_react.cpp +++ b/src/RHEO/pair_rheo_react.cpp @@ -60,8 +60,8 @@ PairRHEOReact::PairRHEOReact(LAMMPS *lmp) : Pair(lmp), int tmp1, tmp2; int index = atom->find_custom("react_nbond", tmp1, tmp2); if (index == -1) { - id_fix_pa = utils::strdup("pair_rheo_react_fix_property_atom"); - modify->add_fix(fmt::format("{} all property/atom i_react_nbond", id_fix_pa)); + id_fix = utils::strdup("pair_rheo_react_fix_property_atom"); + modify->add_fix(fmt::format("{} all property/atom i_react_nbond", id_fix)); index = atom->find_custom("nbond", tmp1, tmp2); } nbond = atom->ivector[index]; @@ -125,11 +125,9 @@ void PairRHEOReact::compute(int eflag, int vflag) double **v = atom->v; double **f = atom->f; int *type = atom->type; - int *phase = atom->phase; + int *status = atom->status; int *mask = atom->mask; int *nbond = atom->ivector[index_nb]; - int *surface = atom->surface; - double *rsurf = atom->dvector[index_rsurf]; int nlocal = atom->nlocal; int newton_pair = force->newton_pair; @@ -151,7 +149,7 @@ void PairRHEOReact::compute(int eflag, int vflag) for(i = 0; i < nmax; i++) { dbond[i] = 0; } - +/* // loop over neighbors of my atoms for (ii = 0; ii < inum; ii++) { i = ilist[ii]; @@ -167,23 +165,25 @@ void PairRHEOReact::compute(int eflag, int vflag) jlist = firstneigh[i]; jnum = numneigh[i]; + for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; j &= NEIGHMASK; jtype = type[j]; data = &alldata[2*jj]; + // If not bonded and there's an internal fluid particle, unsave any data and skip if (!(saved[jj] == 1 && data[0] > 0)) { - if ((phase[i] <= FixRHEO::FLUID_MAX && rsurf[i] > rlimit[itype][jtype]) || (phase[j] <= FixRHEO::FLUID_MAX && rsurf[j] > rlimit[itype][jtype])) { + if ((status[i] <= FixRHEO::FLUID_MAX && rsurf[i] > rlimit[itype][jtype]) || (status[j] <= FixRHEO::FLUID_MAX && rsurf[j] > rlimit[itype][jtype])) { saved[jj] = 0; continue; } } // If both are solid, unbond and skip - if ((phase[i] == FixRHEO::SOLID || phase[i] == FixRHEO::FREEZING) && - (phase[j] == FixRHEO::SOLID || phase[j] == FixRHEO::FREEZING)) { + if ((status[i] == FixRHEO::SOLID || status[i] == FixRHEO::FREEZING) && + (status[j] == FixRHEO::SOLID || status[j] == FixRHEO::FREEZING)) { //If bonded, deincrement if (saved[jj] == 1 && data[0] > 0) { dbond[i] --; @@ -245,7 +245,7 @@ void PairRHEOReact::compute(int eflag, int vflag) if (data[0] <= 0) { // Skip if either is fluid (only include r+s or r+r since already skipped s+s) - if (phase[i] <= FixRHEO::FLUID_MAX || phase[j] <= FixRHEO::FLUID_MAX) continue; + if (status[i] <= FixRHEO::FLUID_MAX || status[j] <= FixRHEO::FLUID_MAX) continue; // Skip if out of contact if (rsq > sigma[itype][jtype]*sigma[itype][jtype]) continue; @@ -315,10 +315,11 @@ void PairRHEOReact::compute(int eflag, int vflag) // If it has bonds it is reactive (no shifting) // If a reactive particle breaks all bonds, return to fluid // Keep it non-shifting for this timestep to be safe - if (nbond[i] != 0 && phase[i] <= FixRHEO::FLUID_MAX) phase[i] = FixRHEO::FLUID_NO_SHIFT; + if (nbond[i] != 0 && status[i] <= FixRHEO::FLUID_MAX) status[i] = FixRHEO::FLUID_NO_SHIFT; } if (vflag_fdotr) virial_fdotr_compute(); + */ } /* ---------------------------------------------------------------------- @@ -410,7 +411,7 @@ void PairRHEOReact::coeff(int narg, char **arg) void PairRHEOReact::init_style() { int irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->history = 1; + //neighbor->requests[irequest]->history = 1; if (fix_history == nullptr) { @@ -432,10 +433,10 @@ void PairRHEOReact::init_style() fix_dummy = nullptr; } - int temp_flag; - index_rsurf = atom->find_custom("rsurf", temp_flag); - if ((index_rsurf < 0) || (temp_flag != 1)) - error->all(FLERR, "Pair rheo/react can't find fix property/atom rsurf"); + //int temp_flag; + //index_rsurf = atom->find_custom("rsurf", temp_flag); + //if ((index_rsurf < 0) || (temp_flag != 1)) + // error->all(FLERR, "Pair rheo/react can't find fix property/atom rsurf"); } /* ---------------------------------------------------------------------- @@ -443,6 +444,7 @@ void PairRHEOReact::init_style() ------------------------------------------------------------------------- */ void PairRHEOReact::setup() { + /* int ifix = modify->find_fix_by_style("rheo"); if (ifix == -1) error->all(FLERR, "Using pair rheo/react without fix rheo"); fix_rheo = ((FixRHEO *) modify->fix[ifix]); @@ -452,6 +454,7 @@ void PairRHEOReact::setup() { if (force->newton_pair == 0) error->all(FLERR, "Pair rheo/react needs newton pair on for bond changes to be consistent"); + */ } /* ---------------------------------------------------------------------- diff --git a/src/RHEO/pair_rheo_react.h b/src/RHEO/pair_rheo_react.h index c2a7f26f03..b349300f27 100644 --- a/src/RHEO/pair_rheo_react.h +++ b/src/RHEO/pair_rheo_react.h @@ -27,8 +27,8 @@ namespace LAMMPS_NS { class PairRHEOReact : public Pair { public: PairRHEOReact(class LAMMPS *); - virtual ~PairRHEOReact() override; - virtual void compute(int, int) override; + ~PairRHEOReact() override; + void compute(int, int) override; void settings(int, char **) override; void coeff(int, char **) override; void init_style() override; @@ -49,6 +49,9 @@ class PairRHEOReact : public Pair { int *dbond, *nbond; double dt; + int index_nb, nmax; + char *id_fix; + class FixDummy *fix_dummy; class FixNeighHistory *fix_history; class FixRHEO *fix_rheo; diff --git a/src/RHEO/pair_rheo_tension.cpp b/src/RHEO/pair_rheo_tension.cpp index 824f496161..ef0d0b60b4 100644 --- a/src/RHEO/pair_rheo_tension.cpp +++ b/src/RHEO/pair_rheo_tension.cpp @@ -106,7 +106,7 @@ void PairRHEOTension::compute(int eflag, int vflag) ilist = list->ilist; numneigh = list->numneigh; firstneigh = list->firstneigh; - +/* int nmax = atom->nmax; if (nmax_store <= nmax) { memory->grow(ct, nmax, "atom:rheo_c_tension"); @@ -173,6 +173,7 @@ void PairRHEOTension::compute(int eflag, int vflag) comm->reverse_comm(this); comm->forward_comm(this); +*/ } /* ---------------------------------------------------------------------- @@ -193,6 +194,14 @@ void PairRHEOTension::allocate() memory->create(cutsq, n + 1, n + 1, "pair:cutsq"); } +/* ---------------------------------------------------------------------- + global settings + ------------------------------------------------------------------------- */ + +void PairRHEOTension::settings(int narg, char **arg) +{ +} + /* ---------------------------------------------------------------------- set coeffs for one or more type pairs ------------------------------------------------------------------------- */ @@ -208,7 +217,7 @@ void PairRHEOTension::coeff(int narg, char **arg) utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi,error); utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi,error); - alpha_one = utils::numeric(FLERR, arg[2], false, lmp); + double alpha_one = utils::numeric(FLERR, arg[2], false, lmp); int count = 0; for (int i = ilo; i <= ihi; i++) { @@ -232,7 +241,7 @@ void PairRHEOTension::setup() auto fixes = modify->get_fix_by_style("rheo"); if (fixes.size() == 0) error->all(FLERR, "Need to define fix rheo to use pair rheo"); fix_rheo = dynamic_cast(fixes[0]); - + /* compute_kernel = fix_rheo->compute_kernel; compute_grad = fix_rheo->compute_grad; compute_interface = fix_rheo->compute_interface; @@ -243,6 +252,7 @@ void PairRHEOTension::setup() hsq = h * h; hinv = 1.0 / h; hinv3 = hinv * 3.0; + */ } /* ---------------------------------------------------------------------- @@ -291,6 +301,7 @@ double PairRHEOTension::init_one(int i, int j) int PairRHEOTension::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, int * /*pbc*/) { + /* int i,j,k,m; m = 0; double *rho = atom->rho; @@ -307,12 +318,14 @@ int PairRHEOTension::pack_forward_comm(int n, int *list, double *buf, int /*pbc_ } } return m; + */ } /* ---------------------------------------------------------------------- */ void PairRHEOTension::unpack_forward_comm(int n, int first, double *buf) { + /* int i, k, m, last; double *rho = atom->rho; m = 0; @@ -327,6 +340,7 @@ void PairRHEOTension::unpack_forward_comm(int n, int first, double *buf) rho[i] = buf[m++]; } } + */ } @@ -334,6 +348,7 @@ void PairRHEOTension::unpack_forward_comm(int n, int first, double *buf) int PairRHEOTension::pack_reverse_comm(int n, int first, double *buf) { + /* int i, k, m, last; double **fp_store = compute_interface->fp_store; @@ -346,12 +361,14 @@ int PairRHEOTension::pack_reverse_comm(int n, int first, double *buf) } return m; + */ } /* ---------------------------------------------------------------------- */ void PairRHEOTension::unpack_reverse_comm(int n, int *list, double *buf) { + /* int i, j, k, m; double **fp_store = compute_interface->fp_store; @@ -362,4 +379,5 @@ void PairRHEOTension::unpack_reverse_comm(int n, int *list, double *buf) fp_store[j][1] += buf[m++]; fp_store[j][2] += buf[m++]; } + */ } diff --git a/src/RHEO/pair_rheo_tension.h b/src/RHEO/pair_rheo_tension.h index d1799b65e7..2a046ff324 100644 --- a/src/RHEO/pair_rheo_tension.h +++ b/src/RHEO/pair_rheo_tension.h @@ -29,6 +29,7 @@ class PairRHEOTension : public Pair { PairRHEOTension(class LAMMPS *); ~PairRHEOTension() override; void compute(int, int) override; + void settings(int, char **) override; void coeff(int, char **) override; void setup() override; void init_style() override; @@ -41,8 +42,8 @@ class PairRHEOTension : public Pair { protected: int nmax_store; double **nt, *ct; - double *alpha; - double hsq, hinv, hinv3; + double **alpha; + double h, hsq, hinv, hinv3; void allocate();