From ab8c9851b233271557fe80de0272342957146f8b Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Thu, 26 Aug 2021 15:20:52 -0600 Subject: [PATCH] change style to styles to remove override of fix->style string --- src/fix_property_atom.cpp | 226 +++++++++++++++++++------------------- src/fix_property_atom.h | 2 +- 2 files changed, 114 insertions(+), 114 deletions(-) diff --git a/src/fix_property_atom.cpp b/src/fix_property_atom.cpp index 7df49f4bc4..1f70ed2447 100644 --- a/src/fix_property_atom.cpp +++ b/src/fix_property_atom.cpp @@ -31,7 +31,7 @@ enum{MOLECULE,CHARGE,RMASS,IVEC,DVEC,IARRAY,DARRAY}; FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), - nvalue(0), style(nullptr), index(nullptr), astyle(nullptr) + nvalue(0), styles(nullptr), index(nullptr), astyle(nullptr) { if (narg < 4) error->all(FLERR,"Illegal fix property/atom command"); @@ -40,7 +40,7 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) : int iarg = 3; nvalue = narg-iarg; - style = new int[nvalue]; + styles = new int[nvalue]; cols = new int[nvalue]; index = new int[nvalue]; @@ -58,7 +58,7 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) : "already has molecule attribute"); if (molecule_flag) error->all(FLERR,"Fix property/atom cannot specify mol twice"); - style[nvalue] = MOLECULE; + styles[nvalue] = MOLECULE; cols[nvalue] = 0; atom->molecule_flag = molecule_flag = 1; values_peratom++; @@ -69,7 +69,7 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) : error->all(FLERR,"Fix property/atom q when atom_style already has charge attribute"); if (q_flag) error->all(FLERR,"Fix property/atom cannot specify q twice"); - style[nvalue] = CHARGE; + styles[nvalue] = CHARGE; cols[nvalue] = 0; atom->q_flag = q_flag = 1; values_peratom++; @@ -80,7 +80,7 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) : 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; + styles[nvalue] = RMASS; cols[nvalue] = 0; atom->rmass_flag = rmass_flag = 1; values_peratom++; @@ -90,7 +90,7 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) : // custom atom vector } else if (utils::strmatch(arg[iarg],"^i_")) { - style[nvalue] = IVEC; + styles[nvalue] = IVEC; int flag,ncols; index[nvalue] = atom->find_custom(&arg[iarg][2],flag,ncols); if (index[nvalue] >= 0) @@ -102,7 +102,7 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) : iarg++; } else if (utils::strmatch(arg[iarg],"^d_")) { - style[nvalue] = DVEC; + styles[nvalue] = DVEC; int flag,ncols; index[nvalue] = atom->find_custom(&arg[iarg][2],flag,ncols); if (index[nvalue] >= 0) @@ -129,10 +129,10 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) : if (arg[iarg][0] == 'i') { which = 0; - style[nvalue] = IARRAY; + styles[nvalue] = IARRAY; } else { which = 1; - style[nvalue] = DARRAY; + styles[nvalue] = DARRAY; } index[nvalue] = atom->add_custom(&arg[iarg][3],which,ncols); cols[nvalue] = ncols; @@ -165,9 +165,9 @@ 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 - || style[i] == RMASS) flag = 1; + if (styles[i] == MOLECULE + || styles[i] == CHARGE + || styles[i] == RMASS) flag = 1; if (flag && comm->me == 0) error->warning(FLERR,"Fix property/atom mol or charge or rmass " "w/out ghost communication"); @@ -201,30 +201,30 @@ FixPropertyAtom::~FixPropertyAtom() // set ptrs to a null pointer, so they no longer exist for Atom class for (int nv = 0; nv < nvalue; nv++) { - if (style[nv] == MOLECULE) { + if (styles[nv] == MOLECULE) { atom->molecule_flag = 0; memory->destroy(atom->molecule); atom->molecule = nullptr; - } else if (style[nv] == CHARGE) { + } else if (styles[nv] == CHARGE) { atom->q_flag = 0; memory->destroy(atom->q); atom->q = nullptr; - } else if (style[nv] == RMASS) { + } else if (styles[nv] == RMASS) { atom->rmass_flag = 0; memory->destroy(atom->rmass); atom->rmass = nullptr; - } else if (style[nv] == IVEC) { + } else if (styles[nv] == IVEC) { atom->remove_custom(index[nv],0,cols[nv]); - } else if (style[nv] == DVEC) { + } else if (styles[nv] == DVEC) { atom->remove_custom(index[nv],1,cols[nv]); - } else if (style[nv] == IARRAY) { + } else if (styles[nv] == IARRAY) { atom->remove_custom(index[nv],0,cols[nv]); - } else if (style[nv] == DARRAY) { + } else if (styles[nv] == DARRAY) { atom->remove_custom(index[nv],1,cols[nv]); } } - delete [] style; + delete [] styles; delete [] cols; delete [] index; delete [] astyle; @@ -291,21 +291,21 @@ void FixPropertyAtom::read_data_section(char *keyword, int n, char *buf, tagint if ((m = atom->map(itag)) >= 0) { for (j = 0; j < nvalue; j++) { - if (style[j] == MOLECULE) { + if (styles[j] == MOLECULE) { atom->molecule[m] = values.next_tagint(); - } else if (style[j] == CHARGE) { + } else if (styles[j] == CHARGE) { atom->q[m] = values.next_double(); - } else if (style[j] == RMASS) { + } else if (styles[j] == RMASS) { atom->rmass[m] = values.next_double(); - } else if (style[j] == IVEC) { + } else if (styles[j] == IVEC) { atom->ivector[index[j]][m] = values.next_int(); - } else if (style[j] == DVEC) { + } else if (styles[j] == DVEC) { atom->dvector[index[j]][m] = values.next_double(); - } else if (style[j] == IARRAY) { + } else if (styles[j] == IARRAY) { ncol = cols[j]; for (k = 0; k < ncol; k++) atom->iarray[index[j]][m][k] = values.next_int(); - } else if (style[j] == DARRAY) { + } else if (styles[j] == DARRAY) { ncol = cols[j]; for (k = 0; k < ncol; k++) atom->darray[index[j]][m][k] = values.next_double(); @@ -365,34 +365,34 @@ void FixPropertyAtom::write_data_section_pack(int /*mth*/, double **buf) int icol = 1; for (int nv = 0; nv < nvalue; nv++) { - if (style[nv] == MOLECULE) { + if (styles[nv] == MOLECULE) { tagint *molecule = atom->molecule; for (i = 0; i < nlocal; i++) buf[i][icol] = ubuf(molecule[i]).d; icol++; - } else if (style[nv] == CHARGE) { + } else if (styles[nv] == CHARGE) { double *q = atom->q; for (i = 0; i < nlocal; i++) buf[i][icol] = q[i]; icol++; - } else if (style[nv] == RMASS) { + } else if (styles[nv] == RMASS) { double *rmass = atom->rmass; for (i = 0; i < nlocal; i++) buf[i][icol] = rmass[i]; icol++; - } else if (style[nv] == IVEC) { + } else if (styles[nv] == IVEC) { int *ivec = atom->ivector[index[nv]]; for (i = 0; i < nlocal; i++) buf[i][icol] = ubuf(ivec[i]).d; icol++; - } else if (style[nv] == DVEC) { + } else if (styles[nv] == DVEC) { double *dvec = atom->dvector[index[nv]]; for (i = 0; i < nlocal; i++) buf[i][icol] = dvec[i]; icol++; - } else if (style[nv] == IARRAY) { + } else if (styles[nv] == IARRAY) { int **iarray = atom->iarray[index[nv]]; ncol = cols[nv]; for (i = 0; i < nlocal; i++) for (k = 0; k < ncol; k++) buf[i][icol+k] = ubuf(iarray[i][k]).d; icol += ncol; - } else if (style[nv] == DARRAY) { + } else if (styles[nv] == DARRAY) { double **darray = atom->darray[index[nv]]; ncol = cols[nv]; for (i = 0; i < nlocal; i++) @@ -412,19 +412,19 @@ void FixPropertyAtom::write_data_section_pack(int /*mth*/, double **buf) void FixPropertyAtom::write_data_section_keyword(int /*mth*/, FILE *fp) { - if (nvalue == 1 && style[0] == MOLECULE) fprintf(fp,"\nMolecules\n\n"); - else if (nvalue == 1 && style[0] == CHARGE) fprintf(fp,"\nCharges\n\n"); + if (nvalue == 1 && styles[0] == MOLECULE) fprintf(fp,"\nMolecules\n\n"); + else if (nvalue == 1 && styles[0] == CHARGE) fprintf(fp,"\nCharges\n\n"); else { fprintf(fp,"\n%s #",id); // write column hint as comment for (int i = 0; i < nvalue; ++i) { - if (style[i] == MOLECULE) fputs(" mol",fp); - else if (style[i] == CHARGE) fputs(" q",fp); - else if (style[i] == RMASS) fputs(" rmass",fp); - else if (style[i] == IVEC) fprintf(fp," i_%s", atom->ivname[index[i]]); - else if (style[i] == DVEC) fprintf(fp, " d_%s", atom->dvname[index[i]]); - else if (style[i] == IARRAY) fprintf(fp, " i_%s", atom->ianame[index[i]]); - else if (style[i] == DARRAY) fprintf(fp, " d_%s", atom->daname[index[i]]); + if (styles[i] == MOLECULE) fputs(" mol",fp); + else if (styles[i] == CHARGE) fputs(" q",fp); + else if (styles[i] == RMASS) fputs(" rmass",fp); + else if (styles[i] == IVEC) fprintf(fp," i_%s", atom->ivname[index[i]]); + else if (styles[i] == DVEC) fprintf(fp, " d_%s", atom->dvname[index[i]]); + else if (styles[i] == IARRAY) fprintf(fp, " i_%s", atom->ianame[index[i]]); + else if (styles[i] == DARRAY) fprintf(fp, " d_%s", atom->daname[index[i]]); } fputs("\n\n",fp); } @@ -446,22 +446,22 @@ void FixPropertyAtom::write_data_section(int /*mth*/, FILE *fp, fprintf(fp,TAGINT_FORMAT,(tagint) ubuf(buf[i][0]).i); icol = 1; for (nv = 0; nv < nvalue; nv++) { - if (style[nv] == MOLECULE) + if (styles[nv] == MOLECULE) fprintf(fp," " TAGINT_FORMAT,(tagint) ubuf(buf[i][icol++]).i); - else if (style[nv] == CHARGE) + else if (styles[nv] == CHARGE) fprintf(fp," %g",buf[i][icol++]); - else if (style[nv] == RMASS) + else if (styles[nv] == RMASS) fprintf(fp," %g",buf[i][icol++]); - else if (style[nv] == IVEC) + else if (styles[nv] == IVEC) fprintf(fp," %d",(int) ubuf(buf[i][icol++]).i); - else if (style[nv] == DVEC) + else if (styles[nv] == DVEC) fprintf(fp," %g",buf[i][icol++]); - else if (style[nv] == IARRAY) { + else if (styles[nv] == IARRAY) { ncol = cols[nv]; for (k = 0; k < ncol; k++) fprintf(fp," %d",(int) ubuf(buf[i][icol+k]).i); icol += ncol; - } else if (style[nv] == DARRAY) { + } else if (styles[nv] == DARRAY) { ncol = cols[nv]; for (k = 0; k < ncol; k++) fprintf(fp," %g",buf[i][icol+k]); @@ -480,13 +480,13 @@ double FixPropertyAtom::memory_usage() { double bytes = 0.0; 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] == IVEC) bytes = atom->nmax * sizeof(int); - else if (style[m] == DVEC) bytes = atom->nmax * sizeof(double); - else if (style[m] == IARRAY) bytes = atom->nmax * cols[m] * sizeof(int); - else if (style[m] == DARRAY) bytes = atom->nmax * cols[m] * sizeof(double); + if (styles[m] == MOLECULE) bytes = atom->nmax * sizeof(tagint); + else if (styles[m] == CHARGE) bytes = atom->nmax * sizeof(double); + else if (styles[m] == RMASS) bytes = atom->nmax * sizeof(double); + else if (styles[m] == IVEC) bytes = atom->nmax * sizeof(int); + else if (styles[m] == DVEC) bytes = atom->nmax * sizeof(double); + else if (styles[m] == IARRAY) bytes = atom->nmax * cols[m] * sizeof(int); + else if (styles[m] == DARRAY) bytes = atom->nmax * cols[m] * sizeof(double); } return bytes; } @@ -501,31 +501,31 @@ double FixPropertyAtom::memory_usage() void FixPropertyAtom::grow_arrays(int nmax) { for (int nv = 0; nv < nvalue; nv++) { - if (style[nv] == MOLECULE) { + if (styles[nv] == MOLECULE) { memory->grow(atom->molecule,nmax,"atom:molecule"); size_t nbytes = (nmax-nmax_old) * sizeof(tagint); memset(&atom->molecule[nmax_old],0,nbytes); - } else if (style[nv] == CHARGE) { + } else if (styles[nv] == 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[nv] == RMASS) { + } else if (styles[nv] == 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[nv] == IVEC) { + } else if (styles[nv] == IVEC) { memory->grow(atom->ivector[index[nv]],nmax,"atom:ivector"); size_t nbytes = (nmax-nmax_old) * sizeof(int); memset(&atom->ivector[index[nv]][nmax_old],0,nbytes); - } else if (style[nv] == DVEC) { + } else if (styles[nv] == DVEC) { memory->grow(atom->dvector[index[nv]],nmax,"atom:dvector"); size_t nbytes = (nmax-nmax_old) * sizeof(double); memset(&atom->dvector[index[nv]][nmax_old],0,nbytes); - } else if (style[nv] == IARRAY) { + } else if (styles[nv] == IARRAY) { memory->grow(atom->iarray[index[nv]],nmax,cols[nv],"atom:iarray"); size_t nbytes = (nmax-nmax_old) * cols[nv] * sizeof(int); if (nbytes) memset(&atom->iarray[index[nv]][nmax_old][0],0,nbytes); - } else if (style[nv] == DARRAY) { + } else if (styles[nv] == DARRAY) { memory->grow(atom->darray[index[nv]],nmax,cols[nv],"atom:darray"); size_t nbytes = (nmax-nmax_old) * cols[nv] * sizeof(double); if (nbytes) memset(&atom->darray[index[nv]][nmax_old][0],0,nbytes); @@ -544,21 +544,21 @@ void FixPropertyAtom::copy_arrays(int i, int j, int /*delflag*/) int k,ncol; for (int nv = 0; nv < nvalue; nv++) { - if (style[nv] == MOLECULE) + if (styles[nv] == MOLECULE) atom->molecule[j] = atom->molecule[i]; - else if (style[nv] == CHARGE) + else if (styles[nv] == CHARGE) atom->q[j] = atom->q[i]; - else if (style[nv] == RMASS) + else if (styles[nv] == RMASS) atom->rmass[j] = atom->rmass[i]; - else if (style[nv] == IVEC) + else if (styles[nv] == IVEC) atom->ivector[index[nv]][j] = atom->ivector[index[nv]][i]; - else if (style[nv] == DVEC) + else if (styles[nv] == DVEC) atom->dvector[index[nv]][j] = atom->dvector[index[nv]][i]; - else if (style[nv] == IARRAY) { + else if (styles[nv] == IARRAY) { ncol = cols[nv]; for (k = 0; k < ncol; k++) atom->iarray[index[nv]][j][k] = atom->iarray[index[nv]][i][k]; - } else if (style[nv] == DARRAY) { + } else if (styles[nv] == DARRAY) { ncol = cols[nv]; for (k = 0; k < ncol; k++) atom->darray[index[nv]][j][k] = atom->darray[index[nv]][i][k]; @@ -576,37 +576,37 @@ int FixPropertyAtom::pack_border(int n, int *list, double *buf) int m = 0; for (int nv = 0; nv < nvalue; nv++) { - if (style[nv] == MOLECULE) { + if (styles[nv] == MOLECULE) { tagint *molecule = atom->molecule; for (i = 0; i < n; i++) { j = list[i]; buf[m++] = ubuf(molecule[j]).d; } - } else if (style[nv] == CHARGE) { + } else if (styles[nv] == CHARGE) { double *q = atom->q; for (i = 0; i < n; i++) { j = list[i]; buf[m++] = q[j]; } - } else if (style[nv] == RMASS) { + } else if (styles[nv] == RMASS) { double *rmass = atom->rmass; for (i = 0; i < n; i++) { j = list[i]; buf[m++] = rmass[j]; } - } else if (style[nv] == IVEC) { + } else if (styles[nv] == IVEC) { int *ivector = atom->ivector[index[nv]]; for (i = 0; i < n; i++) { j = list[i]; buf[m++] = ubuf(ivector[j]).d; } - } else if (style[nv] == DVEC) { + } else if (styles[nv] == DVEC) { double *dvector = atom->dvector[index[nv]]; for (i = 0; i < n; i++) { j = list[i]; buf[m++] = dvector[j]; } - } else if (style[nv] == IARRAY) { + } else if (styles[nv] == IARRAY) { int **iarray = atom->iarray[index[nv]]; ncol = cols[nv]; for (i = 0; i < n; i++) { @@ -614,7 +614,7 @@ int FixPropertyAtom::pack_border(int n, int *list, double *buf) for (k = 0; k < ncol; k++) buf[m++] = ubuf(iarray[j][k]).d; } - } else if (style[nv] == DARRAY) { + } else if (styles[nv] == DARRAY) { double **darray = atom->darray[index[nv]]; ncol = cols[nv]; for (i = 0; i < n; i++) { @@ -638,39 +638,39 @@ int FixPropertyAtom::unpack_border(int n, int first, double *buf) int m = 0; for (int nv = 0; nv < nvalue; nv++) { - if (style[nv] == MOLECULE) { + if (styles[nv] == MOLECULE) { tagint *molecule = atom->molecule; last = first + n; for (i = first; i < last; i++) molecule[i] = (tagint) ubuf(buf[m++]).i; - } else if (style[nv] == CHARGE) { + } else if (styles[nv] == CHARGE) { double *q = atom->q; last = first + n; for (i = first; i < last; i++) q[i] = buf[m++]; - } else if (style[nv] == RMASS) { + } else if (styles[nv] == RMASS) { double *rmass = atom->rmass; last = first + n; for (i = first; i < last; i++) rmass[i] = buf[m++]; - } else if (style[nv] == IVEC) { + } else if (styles[nv] == IVEC) { int *ivector = atom->ivector[index[nv]]; last = first + n; for (i = first; i < last; i++) ivector[i] = (int) ubuf(buf[m++]).i; - } else if (style[nv] == DVEC) { + } else if (styles[nv] == DVEC) { double *dvector = atom->dvector[index[nv]]; last = first + n; for (i = first; i < last; i++) dvector[i] = buf[m++]; - } else if (style[nv] == IARRAY) { + } else if (styles[nv] == IARRAY) { int **iarray = atom->iarray[index[nv]]; ncol = cols[nv]; last = first + n; for (i = first; i < last; i++) for (k = 0; k < ncol; k++) iarray[i][k] = (int) ubuf(buf[m++]).i; - } else if (style[nv] == DARRAY) { + } else if (styles[nv] == DARRAY) { double **darray = atom->darray[index[nv]]; ncol = cols[nv]; last = first + n; @@ -693,16 +693,16 @@ int FixPropertyAtom::pack_exchange(int i, double *buf) int m = 0; for (int nv = 0; nv < nvalue; nv++) { - if (style[nv] == MOLECULE) buf[m++] = ubuf(atom->molecule[i]).d; - else if (style[nv] == CHARGE) buf[m++] = atom->q[i]; - else if (style[nv] == RMASS) buf[m++] = atom->rmass[i]; - else if (style[nv] == IVEC) buf[m++] = ubuf(atom->ivector[index[nv]][i]).d; - else if (style[nv] == DVEC) buf[m++] = atom->dvector[index[nv]][i]; - else if (style[nv] == IARRAY) { + if (styles[nv] == MOLECULE) buf[m++] = ubuf(atom->molecule[i]).d; + else if (styles[nv] == CHARGE) buf[m++] = atom->q[i]; + else if (styles[nv] == RMASS) buf[m++] = atom->rmass[i]; + else if (styles[nv] == IVEC) buf[m++] = ubuf(atom->ivector[index[nv]][i]).d; + else if (styles[nv] == DVEC) buf[m++] = atom->dvector[index[nv]][i]; + else if (styles[nv] == IARRAY) { ncol = cols[nv]; for (k = 0; k < ncol; k++) buf[m++] = ubuf(atom->iarray[index[nv]][i][k]).d; - } else if (style[nv] == DARRAY) { + } else if (styles[nv] == DARRAY) { ncol = cols[nv]; for (k = 0; k < ncol; k++) buf[m++] = atom->darray[index[nv]][i][k]; @@ -722,21 +722,21 @@ int FixPropertyAtom::unpack_exchange(int nlocal, double *buf) int m = 0; for (int nv = 0; nv < nvalue; nv++) { - if (style[nv] == MOLECULE) + if (styles[nv] == MOLECULE) atom->molecule[nlocal] = (tagint) ubuf(buf[m++]).i; - else if (style[nv] == CHARGE) + else if (styles[nv] == CHARGE) atom->q[nlocal] = buf[m++]; - else if (style[nv] == RMASS) + else if (styles[nv] == RMASS) atom->rmass[nlocal] = buf[m++]; - else if (style[nv] == IVEC) + else if (styles[nv] == IVEC) atom->ivector[index[nv]][nlocal] = (int) ubuf(buf[m++]).i; - else if (style[nv] == DVEC) + else if (styles[nv] == DVEC) atom->dvector[index[nv]][nlocal] = buf[m++]; - else if (style[nv] == IARRAY) { + else if (styles[nv] == IARRAY) { ncol = cols[nv]; for (k = 0; k < ncol; k++) atom->iarray[index[nv]][nlocal][k] = (int) ubuf(buf[m++]).i; - } else if (style[nv] == DARRAY) { + } else if (styles[nv] == DARRAY) { ncol = cols[nv]; for (k = 0; k < ncol; k++) atom->darray[index[nv]][nlocal][k] = buf[m++]; @@ -760,16 +760,16 @@ int FixPropertyAtom::pack_restart(int i, double *buf) int m = 1; for (int nv = 0; nv < nvalue; nv++) { - if (style[nv] == MOLECULE) buf[m++] = ubuf(atom->molecule[i]).d; - else if (style[nv] == CHARGE) buf[m++] = atom->q[i]; - else if (style[nv] == RMASS) buf[m++] = atom->rmass[i]; - else if (style[nv] == IVEC) buf[m++] = ubuf(atom->ivector[index[nv]][i]).d; - else if (style[nv] == DVEC) buf[m++] = atom->dvector[index[nv]][i]; - else if (style[nv] == IARRAY) { + if (styles[nv] == MOLECULE) buf[m++] = ubuf(atom->molecule[i]).d; + else if (styles[nv] == CHARGE) buf[m++] = atom->q[i]; + else if (styles[nv] == RMASS) buf[m++] = atom->rmass[i]; + else if (styles[nv] == IVEC) buf[m++] = ubuf(atom->ivector[index[nv]][i]).d; + else if (styles[nv] == DVEC) buf[m++] = atom->dvector[index[nv]][i]; + else if (styles[nv] == IARRAY) { ncol = cols[nv]; for (k = 0; k < ncol; k++) buf[m++] = ubuf(atom->iarray[index[nv]][i][k]).d; - } else if (style[nv] == DARRAY) { + } else if (styles[nv] == DARRAY) { ncol = cols[nv]; for (k = 0; k < ncol; k++) buf[m++] = atom->darray[index[nv]][i][k]; @@ -796,21 +796,21 @@ void FixPropertyAtom::unpack_restart(int nlocal, int nth) m++; for (int nv = 0; nv < nvalue; nv++) { - if (style[nv] == MOLECULE) + if (styles[nv] == MOLECULE) atom->molecule[nlocal] = (tagint) ubuf(extra[nlocal][m++]).i; - else if (style[nv] == CHARGE) + else if (styles[nv] == CHARGE) atom->q[nlocal] = extra[nlocal][m++]; - else if (style[nv] == RMASS) + else if (styles[nv] == RMASS) atom->rmass[nlocal] = extra[nlocal][m++]; - else if (style[nv] == IVEC) + else if (styles[nv] == IVEC) atom->ivector[index[nv]][nlocal] = (int) ubuf(extra[nlocal][m++]).i; - else if (style[nv] == DVEC) + else if (styles[nv] == DVEC) atom->dvector[index[nv]][nlocal] = extra[nlocal][m++]; - else if (style[nv] == IARRAY) { + else if (styles[nv] == IARRAY) { ncol = cols[nv]; for (k = 0; k < ncol; k++) atom->iarray[index[nv]][nlocal][k] = (int) ubuf(extra[nlocal][m++]).i; - } else if (style[nv] == DARRAY) { + } else if (styles[nv] == DARRAY) { ncol = cols[nv]; for (k = 0; k < ncol; k++) atom->darray[index[nv]][nlocal][k] = extra[nlocal][m++]; diff --git a/src/fix_property_atom.h b/src/fix_property_atom.h index 08cee7d94c..8580865e59 100644 --- a/src/fix_property_atom.h +++ b/src/fix_property_atom.h @@ -53,7 +53,7 @@ class FixPropertyAtom : public Fix { protected: int nvalue, border; int molecule_flag, q_flag, rmass_flag; // flags for specific fields - int *style; // style of each value, see enum + int *styles; // style of each value, see enum int *index; // indices into atom custom data structs int *cols; // columns per value, for arrays char *astyle; // atom style at instantiation