/* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator http://lammps.sandia.gov, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov 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 = 0; mass_type = 1; forceclearflag = 1; atom->esph_flag = 1; atom->rho_flag = 1; atom->cv_flag = 1; atom->vest_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 = (char *) "rho drho esph desph cv vest"; fields_copy = (char *) "rho drho esph desph cv vest"; fields_comm = (char *) "rho esph vest"; fields_comm_vel = (char *) "rho esph vest"; fields_reverse = (char *) "drho desph"; fields_border = (char *) "rho esph cv vest"; fields_border_vel = (char *) "rho esph cv vest"; fields_exchange = (char *) "rho esph cv vest"; fields_restart = (char * ) "rho esph cv vest"; fields_create = (char *) "rho esph cv vest desph drho"; fields_data_atom = (char *) "id type rho esph cv x"; fields_data_vel = (char *) "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; } /* ---------------------------------------------------------------------- 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); } /* ---------------------------------------------------------------------- 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; } /* ---------------------------------------------------------------------- assign an index to named atom property and return index return -1 if name is unknown to this atom style ------------------------------------------------------------------------- */ int AtomVecSPH::property_atom(char *name) { 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; 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; } } }