diff --git a/src/fix_property_atom.cpp b/src/fix_property_atom.cpp index 9b281938c8..41c16275eb 100644 --- a/src/fix_property_atom.cpp +++ b/src/fix_property_atom.cpp @@ -24,7 +24,7 @@ using namespace LAMMPS_NS; using namespace FixConst; -enum{MOLECULE,CHARGE,INTEGER,DOUBLE}; +enum{MOLECULE,CHARGE,RMASS,INTEGER,DOUBLE}; /* ---------------------------------------------------------------------- */ @@ -43,6 +43,7 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) : molecule_flag = 0; q_flag = 0; + rmass_flag = 0; nvalue = 0; while (iarg < narg) { @@ -64,6 +65,15 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) : style[nvalue] = CHARGE; atom->q_flag = q_flag = 1; nvalue++; + } else if (strcmp(arg[iarg],"rmass") == 0) { + if (atom->rmass_flag) + error->all(FLERR,"Fix property/atom rmass when atom_style " + "already has rmass attribute"); + if (rmass_flag) + error->all(FLERR,"Fix property/atom cannot specify rmass twice"); + style[nvalue] = RMASS; + atom->rmass_flag = rmass_flag = 1; + nvalue++; } else if (strstr(arg[iarg],"i_") == arg[iarg]) { style[nvalue] = INTEGER; int tmp; @@ -105,10 +115,12 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) : if (border == 0) { int flag = 0; for (int i = 0; i < nvalue; i++) - if (style[i] == MOLECULE || style[i] == CHARGE) flag = 1; + if (style[i] == MOLECULE + || style[i] == CHARGE + || style[i] == RMASS) flag = 1; if (flag && comm->me == 0) - error->warning(FLERR,"Fix property/atom mol or charge w/out " - "ghost communication"); + error->warning(FLERR,"Fix property/atom mol or charge or rmass" + "w/out ghost communication"); } // store current atom style @@ -149,6 +161,10 @@ FixPropertyAtom::~FixPropertyAtom() atom->q_flag = 0; memory->destroy(atom->q); atom->q = NULL; + } else if (style[m] == RMASS) { + atom->rmass_flag = 0; + memory->destroy(atom->rmass); + atom->rmass = NULL; } else if (style[m] == INTEGER) { atom->remove_custom(0,index[m]); } else if (style[m] == DOUBLE) { @@ -251,6 +267,7 @@ void FixPropertyAtom::read_data_section(char *keyword, int n, char *buf, for (j = 0; j < nvalue; j++) { if (style[j] == MOLECULE) atom->molecule[m] = ATOTAGINT(values[j+1]); else if (style[j] == CHARGE) atom->q[m] = atof(values[j+1]); + else if (style[j] == RMASS) atom->rmass[m] = atof(values[j+1]); else if (style[j] == INTEGER) atom->ivector[index[j]][m] = atoi(values[j+1]); else if (style[j] == DOUBLE) @@ -316,6 +333,9 @@ void FixPropertyAtom::write_data_section_pack(int mth, double **buf) } else if (style[m] == CHARGE) { double *q = atom->q; for (i = 0; i < nlocal; i++) buf[i][mp1] = q[i]; + } else if (style[m] == RMASS) { + double *rmass = atom->rmass; + for (i = 0; i < nlocal; i++) buf[i][mp1] = rmass[i]; } else if (style[m] == INTEGER) { int *ivec = atom->ivector[index[m]]; for (i = 0; i < nlocal; i++) buf[i][mp1] = ubuf(ivec[i]).d; @@ -374,6 +394,7 @@ double FixPropertyAtom::memory_usage() for (int m = 0; m < nvalue; m++) { if (style[m] == MOLECULE) bytes = atom->nmax * sizeof(tagint); else if (style[m] == CHARGE) bytes = atom->nmax * sizeof(double); + else if (style[m] == RMASS) bytes = atom->nmax * sizeof(double); else if (style[m] == INTEGER) bytes = atom->nmax * sizeof(int); else if (style[m] == DOUBLE) bytes = atom->nmax * sizeof(double); } @@ -397,7 +418,10 @@ void FixPropertyAtom::grow_arrays(int nmax) } else if (style[m] == CHARGE) { memory->grow(atom->q,nmax,"atom:q"); size_t nbytes = (nmax-nmax_old) * sizeof(double); - memset(&atom->q[nmax_old],0,nbytes); + } else if (style[m] == RMASS) { + memory->grow(atom->rmass,nmax,"atom:rmass"); + size_t nbytes = (nmax-nmax_old) * sizeof(double); + memset(&atom->rmass[nmax_old],0,nbytes); } else if (style[m] == INTEGER) { memory->grow(atom->ivector[index[m]],nmax,"atom:ivector"); size_t nbytes = (nmax-nmax_old) * sizeof(int); @@ -423,6 +447,8 @@ void FixPropertyAtom::copy_arrays(int i, int j, int delflag) atom->molecule[j] = atom->molecule[i]; else if (style[m] == CHARGE) atom->q[j] = atom->q[i]; + else if (style[m] == RMASS) + atom->rmass[j] = atom->rmass[i]; else if (style[m] == INTEGER) atom->ivector[index[m]][j] = atom->ivector[index[m]][i]; else if (style[m] == DOUBLE) @@ -452,6 +478,12 @@ int FixPropertyAtom::pack_border(int n, int *list, double *buf) j = list[i]; buf[m++] = q[j]; } + } else if (style[k] == RMASS) { + double *rmass = atom->rmass; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = rmass[j]; + } } else if (style[k] == INTEGER) { int *ivector = atom->ivector[index[k]]; for (i = 0; i < n; i++) { @@ -490,6 +522,11 @@ int FixPropertyAtom::unpack_border(int n, int first, double *buf) last = first + n; for (i = first; i < last; i++) q[i] = buf[m++]; + } else if (style[k] == RMASS) { + double *rmass = atom->rmass; + last = first + n; + for (i = first; i < last; i++) + rmass[i] = buf[m++]; } else if (style[k] == INTEGER) { int *ivector = atom->ivector[index[k]]; last = first + n; @@ -515,6 +552,7 @@ int FixPropertyAtom::pack_exchange(int i, double *buf) for (int m = 0; m < nvalue; m++) { if (style[m] == MOLECULE) buf[m] = ubuf(atom->molecule[i]).d; else if (style[m] == CHARGE) buf[m] = atom->q[i]; + else if (style[m] == RMASS) buf[m] = atom->rmass[i]; else if (style[m] == INTEGER) buf[m] = ubuf(atom->ivector[index[m]][i]).d; else if (style[m] == DOUBLE) buf[m] = atom->dvector[index[m]][i]; } @@ -532,6 +570,8 @@ int FixPropertyAtom::unpack_exchange(int nlocal, double *buf) atom->molecule[nlocal] = (tagint) ubuf(buf[m]).i; else if (style[m] == CHARGE) atom->q[nlocal] = buf[m]; + else if (style[m] == RMASS) + atom->rmass[nlocal] = buf[m]; else if (style[m] == INTEGER) atom->ivector[index[m]][nlocal] = (int) ubuf(buf[m]).i; else if (style[m] == DOUBLE) @@ -552,6 +592,7 @@ int FixPropertyAtom::pack_restart(int i, double *buf) for (int j = 0; j < nvalue; j++) { if (style[j] == MOLECULE) buf[m++] = ubuf(atom->molecule[i]).d; else if (style[j] == CHARGE) buf[m++] = atom->q[i]; + else if (style[j] == RMASS) buf[m++] = atom->rmass[i]; else if (style[j] == INTEGER) buf[m++] = ubuf(atom->ivector[index[j]][i]).d; else if (style[j] == DOUBLE) buf[m++] = atom->dvector[index[j]][i]; } @@ -578,6 +619,8 @@ void FixPropertyAtom::unpack_restart(int nlocal, int nth) atom->molecule[nlocal] = (tagint) ubuf(extra[nlocal][m++]).i; else if (style[i] == CHARGE) atom->q[nlocal] = extra[nlocal][m++]; + else if (style[i] == RMASS) + atom->rmass[nlocal] = extra[nlocal][m++]; else if (style[i] == INTEGER) atom->ivector[index[i]][nlocal] = (int) ubuf(extra[nlocal][m++]).i; else if (style[i] == DOUBLE) diff --git a/src/fix_property_atom.h b/src/fix_property_atom.h index e97b53cd1d..77a41f393a 100644 --- a/src/fix_property_atom.h +++ b/src/fix_property_atom.h @@ -52,7 +52,7 @@ class FixPropertyAtom : public Fix { private: int nvalue,border; - int molecule_flag,q_flag; + int molecule_flag,q_flag,rmass_flag; int *style,*index; char *astyle;