/* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains certain rights in this software. This software is distributed under the GNU General Public License. See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ #include "atom_vec_sph.h" #include "atom.h" #include using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ AtomVecSPH::AtomVecSPH(LAMMPS *lmp) : AtomVec(lmp) { molecular = Atom::ATOMIC; mass_type = PER_TYPE; forceclearflag = 1; atom->esph_flag = 1; atom->rho_flag = 1; atom->cv_flag = 1; atom->vest_flag = 1; atom->gradv_flag = 1; atom->gammadot_flag = 1; // The authors' atom_vec_sph forgot fintx/finty even though both // pair_sdpd_taitwater_isothermal_mf and the patched fix_sph write to them. // Adding them here matches how gradv/gammadot are registered. atom->fintx_flag = 1; atom->finty_flag = 1; // strings with peratom variables to include in each AtomVec method // strings cannot contain fields in corresponding AtomVec default strings // order of fields in a string does not matter // except: fields_data_atom & fields_data_vel must match data file fields_grow = {"rho", "drho", "esph", "desph", "cv", "vest", "gradv", "gammadot", "fintx", "finty"}; fields_copy = {"rho", "drho", "esph", "desph", "cv", "vest", "gradv", "gammadot", "fintx", "finty"}; fields_comm = {"rho", "esph", "vest", "gradv", "gammadot", "fintx", "finty"}; fields_comm_vel = {"rho", "esph", "vest", "gradv", "gammadot", "fintx", "finty"}; fields_reverse = {"drho", "desph", "gradv", "gammadot", "fintx", "finty"}; fields_border = {"rho", "esph", "cv", "vest", "gradv", "gammadot", "fintx", "finty"}; fields_border_vel = {"rho", "esph", "cv", "vest", "gradv", "gammadot", "fintx", "finty"}; fields_exchange = {"rho", "esph", "cv", "vest", "gradv", "gammadot", "fintx", "finty"}; fields_restart = {"rho", "esph", "cv", "vest", "gradv", "gammadot", "fintx", "finty"}; fields_create = {"rho", "esph", "cv", "vest", "desph", "drho", "gradv", "gammadot", "fintx", "finty"}; fields_data_atom = {"id", "type", "rho", "esph", "cv", "x"}; fields_data_vel = {"id", "v"}; setup_fields(); } /* ---------------------------------------------------------------------- set local copies of all grow ptrs used by this class, except defaults needed in replicate when 2 atom classes exist and it calls pack_restart() ------------------------------------------------------------------------- */ void AtomVecSPH::grow_pointers() { rho = atom->rho; drho = atom->drho; esph = atom->esph; desph = atom->desph; cv = atom->cv; vest = atom->vest; gradv = atom->gradv; gammadot = atom->gammadot; } /* ---------------------------------------------------------------------- clear extra forces starting at atom N nbytes = # of bytes to clear for a per-atom vector ------------------------------------------------------------------------- */ void AtomVecSPH::force_clear(int n, size_t nbytes) { memset(&desph[n], 0, nbytes); memset(&drho[n], 0, nbytes); memset(&gradv[n][0],0,nbytes); memset(&gradv[n][1],0,nbytes); memset(&gradv[n][2],0,nbytes); memset(&gradv[n][3],0,nbytes); memset(&gradv[n][4],0,nbytes); memset(&gradv[n][5],0,nbytes); memset(&gradv[n][6],0,nbytes); memset(&gradv[n][7],0,nbytes); memset(&gradv[n][8],0,nbytes); //memset(&gammadot[n], 0, nbytes); } /* ---------------------------------------------------------------------- initialize non-zero atom quantities ------------------------------------------------------------------------- */ void AtomVecSPH::create_atom_post(int ilocal) { cv[ilocal] = 1.0; } /* ---------------------------------------------------------------------- modify what AtomVec::data_atom() just unpacked or initialize other atom quantities ------------------------------------------------------------------------- */ void AtomVecSPH::data_atom_post(int ilocal) { vest[ilocal][0] = 0.0; vest[ilocal][1] = 0.0; vest[ilocal][2] = 0.0; desph[ilocal] = 0.0; drho[ilocal] = 0.0; gradv[ilocal][0] = 0.0; gradv[ilocal][1] = 0.0; gradv[ilocal][2] = 0.0; gradv[ilocal][3] = 0.0; gradv[ilocal][4] = 0.0; gradv[ilocal][5] = 0.0; gradv[ilocal][6] = 0.0; gradv[ilocal][7] = 0.0; gradv[ilocal][8] = 0.0; gammadot[ilocal] = 0.0; } /* ---------------------------------------------------------------------- assign an index to named atom property and return index return -1 if name is unknown to this atom style ------------------------------------------------------------------------- */ int AtomVecSPH::property_atom(const std::string &name) { if (name == "rho") return 0; if (name == "drho") return 1; if (name == "esph") return 2; if (name == "desph") return 3; if (name == "cv") return 4; if (name == "gdvxx") return 5; if (name == "gdvyy") return 6; if (name == "gdvzz") return 7; if (name == "gdvxy") return 8; if (name == "gdvxz") return 9; if (name == "gdvyz") return 10; if (name == "gdvyx") return 11; if (name == "gdvzx") return 12; if (name == "gdvzy") return 13; if (name == "gammadot") return 14; /* if (strcmp(name,"rho") == 0) return 0; if (strcmp(name,"drho") == 0) return 1; if (strcmp(name,"esph") == 0) return 2; if (strcmp(name,"desph") == 0) return 3; if (strcmp(name,"cv") == 0) return 4; if (strcmp(name,"gdvxx") == 0) return 5; if (strcmp(name,"gdvyy") == 0) return 6; if (strcmp(name,"gdvzz") == 0) return 7; if (strcmp(name,"gdvxy") == 0) return 8; if (strcmp(name,"gdvxz") == 0) return 9; if (strcmp(name,"gdvyz") == 0) return 10; if (strcmp(name,"gdvyx") == 0) return 11; if (strcmp(name,"gdvzx") == 0) return 12; if (strcmp(name,"gdvzy") == 0) return 13; */ return -1; } /* ---------------------------------------------------------------------- pack per-atom data into buf for ComputePropertyAtom index maps to data specific to this atom style ------------------------------------------------------------------------- */ void AtomVecSPH::pack_property_atom(int index, double *buf, int nvalues, int groupbit) { int *mask = atom->mask; int nlocal = atom->nlocal; int n = 0; if (index == 0) { for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) buf[n] = rho[i]; else buf[n] = 0.0; n += nvalues; } } else if (index == 1) { for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) buf[n] = drho[i]; else buf[n] = 0.0; n += nvalues; } } else if (index == 2) { for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) buf[n] = esph[i]; else buf[n] = 0.0; n += nvalues; } } else if (index == 3) { for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) buf[n] = desph[i]; else buf[n] = 0.0; n += nvalues; } } else if (index == 4) { for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) buf[n] = cv[i]; else buf[n] = 0.0; n += nvalues; } } else if (index == 5) { for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) buf[n] = gradv[i][0]; else buf[n] = 0.0; n += nvalues; } } else if (index == 6) { for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) buf[n] = gradv[i][1]; else buf[n] = 0.0; n += nvalues; } } else if (index == 7) { for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) buf[n] = gradv[i][2]; else buf[n] = 0.0; n += nvalues; } } else if (index == 8) { for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) buf[n] = gradv[i][3]; else buf[n] = 0.0; n += nvalues; } } else if (index == 9) { for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) buf[n] = gradv[i][4]; else buf[n] = 0.0; n += nvalues; } } else if (index == 10) { for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) buf[n] = gradv[i][5]; else buf[n] = 0.0; n += nvalues; } } else if (index == 11) { for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) buf[n] = gradv[i][6]; else buf[n] = 0.0; n += nvalues; } } else if (index == 12) { for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) buf[n] = gradv[i][7]; else buf[n] = 0.0; n += nvalues; } } else if (index == 13) { for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) buf[n] = gradv[i][8]; else buf[n] = 0.0; n += nvalues; } } else if (index == 14) { for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) buf[n] = gammadot[i]; else buf[n] = 0.0; n += nvalues; } } }