diff --git a/src/pair_zero.cpp b/src/pair_zero.cpp index 5c229d6b71..83505edd35 100644 --- a/src/pair_zero.cpp +++ b/src/pair_zero.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -20,8 +19,8 @@ #include "atom.h" #include "comm.h" -#include "memory.h" #include "error.h" +#include "memory.h" #include @@ -29,11 +28,12 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -PairZero::PairZero(LAMMPS *lmp) : Pair(lmp) { - coeffflag=1; - writedata=1; - single_enable=1; - respa_enable=1; +PairZero::PairZero(LAMMPS *lmp) : Pair(lmp) +{ + coeffflag = 1; + writedata = 1; + single_enable = 1; + respa_enable = 1; } /* ---------------------------------------------------------------------- */ @@ -51,15 +51,15 @@ PairZero::~PairZero() void PairZero::compute(int eflag, int vflag) { - ev_init(eflag,vflag); - if (vflag_fdotr) virial_fdotr_compute(); + ev_init(eflag, vflag); + if (vflag_fdotr) virial_fdotr_compute(); } /* ---------------------------------------------------------------------- */ void PairZero::compute_outer(int eflag, int vflag) { - ev_init(eflag,vflag); + ev_init(eflag, vflag); } /* ---------------------------------------------------------------------- @@ -69,15 +69,14 @@ void PairZero::compute_outer(int eflag, int vflag) void PairZero::allocate() { allocated = 1; - int n = atom->ntypes; + int np1 = atom->ntypes + 1; - memory->create(setflag,n+1,n+1,"pair:setflag"); - for (int i = 1; i <= n; i++) - for (int j = i; j <= n; j++) - setflag[i][j] = 0; + memory->create(setflag, np1, np1, "pair:setflag"); + for (int i = 1; i < np1; i++) + for (int j = i; j < np1; j++) setflag[i][j] = 0; - memory->create(cutsq,n+1,n+1,"pair:cutsq"); - memory->create(cut,n+1,n+1,"pair:cut"); + memory->create(cutsq, np1, np1, "pair:cutsq"); + memory->create(cut, np1, np1, "pair:cut"); } /* ---------------------------------------------------------------------- @@ -86,22 +85,22 @@ void PairZero::allocate() void PairZero::settings(int narg, char **arg) { - if ((narg != 1) && (narg != 2)) - error->all(FLERR,"Illegal pair_style command"); + if ((narg != 1) && (narg != 2)) error->all(FLERR, "Illegal pair_style command"); - cut_global = utils::numeric(FLERR,arg[0],false,lmp); + cut_global = utils::numeric(FLERR, arg[0], false, lmp); if (narg == 2) { - if (strcmp("nocoeff",arg[1]) == 0) coeffflag=0; - else error->all(FLERR,"Illegal pair_style command"); + if (strcmp("nocoeff", arg[1]) == 0) + coeffflag = 0; + else + error->all(FLERR, "Illegal pair_style command"); } // reset cutoffs that have been explicitly set if (allocated) { - int i,j; + int i, j; for (i = 1; i <= atom->ntypes; i++) - for (j = i+1; j <= atom->ntypes; j++) - cut[i][j] = cut_global; + for (j = i + 1; j <= atom->ntypes; j++) cut[i][j] = cut_global; } } @@ -112,27 +111,27 @@ void PairZero::settings(int narg, char **arg) void PairZero::coeff(int narg, char **arg) { if ((narg < 2) || (coeffflag && narg > 3)) - error->all(FLERR,"Incorrect args for pair coefficients"); + error->all(FLERR, "Incorrect args for pair coefficients"); if (!allocated) allocate(); - int ilo,ihi,jlo,jhi; - utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error); - utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error); + int ilo, ihi, jlo, jhi; + utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error); + utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error); double cut_one = cut_global; - if (coeffflag && (narg == 3)) cut_one = utils::numeric(FLERR,arg[2],false,lmp); + if (coeffflag && (narg == 3)) cut_one = utils::numeric(FLERR, arg[2], false, lmp); int count = 0; for (int i = ilo; i <= ihi; i++) { - for (int j = MAX(jlo,i); j <= jhi; j++) { + for (int j = MAX(jlo, i); j <= jhi; j++) { cut[i][j] = cut_one; setflag[i][j] = 1; count++; } } - if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); + if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); } /* ---------------------------------------------------------------------- @@ -141,9 +140,7 @@ void PairZero::coeff(int narg, char **arg) double PairZero::init_one(int i, int j) { - if (setflag[i][j] == 0) { - cut[i][j] = mix_distance(cut[i][i],cut[j][j]); - } + if (setflag[i][j] == 0) { cut[i][j] = mix_distance(cut[i][i], cut[j][j]); } return cut[i][j]; } @@ -156,13 +153,11 @@ void PairZero::write_restart(FILE *fp) { write_restart_settings(fp); - int i,j; + int i, j; for (i = 1; i <= atom->ntypes; i++) for (j = i; j <= atom->ntypes; j++) { - fwrite(&setflag[i][j],sizeof(int),1,fp); - if (setflag[i][j]) { - fwrite(&cut[i][j],sizeof(double),1,fp); - } + fwrite(&setflag[i][j], sizeof(int), 1, fp); + if (setflag[i][j]) { fwrite(&cut[i][j], sizeof(double), 1, fp); } } } @@ -175,17 +170,15 @@ void PairZero::read_restart(FILE *fp) read_restart_settings(fp); allocate(); - int i,j; + int i, j; int me = comm->me; for (i = 1; i <= atom->ntypes; i++) for (j = i; j <= atom->ntypes; j++) { - if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,nullptr,error); - MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (me == 0) utils::sfread(FLERR, &setflag[i][j], sizeof(int), 1, fp, nullptr, error); + MPI_Bcast(&setflag[i][j], 1, MPI_INT, 0, world); if (setflag[i][j]) { - if (me == 0) { - utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,nullptr,error); - } - MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world); + if (me == 0) { utils::sfread(FLERR, &cut[i][j], sizeof(double), 1, fp, nullptr, error); } + MPI_Bcast(&cut[i][j], 1, MPI_DOUBLE, 0, world); } } } @@ -196,8 +189,8 @@ void PairZero::read_restart(FILE *fp) void PairZero::write_restart_settings(FILE *fp) { - fwrite(&cut_global,sizeof(double),1,fp); - fwrite(&coeffflag,sizeof(int),1,fp); + fwrite(&cut_global, sizeof(double), 1, fp); + fwrite(&coeffflag, sizeof(int), 1, fp); } /* ---------------------------------------------------------------------- @@ -208,11 +201,11 @@ void PairZero::read_restart_settings(FILE *fp) { int me = comm->me; if (me == 0) { - utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,nullptr,error); - utils::sfread(FLERR,&coeffflag,sizeof(int),1,fp,nullptr,error); + utils::sfread(FLERR, &cut_global, sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &coeffflag, sizeof(int), 1, fp, nullptr, error); } - MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); - MPI_Bcast(&coeffflag,1,MPI_INT,0,world); + MPI_Bcast(&cut_global, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&coeffflag, 1, MPI_INT, 0, world); } /* ---------------------------------------------------------------------- @@ -221,8 +214,7 @@ void PairZero::read_restart_settings(FILE *fp) void PairZero::write_data(FILE *fp) { - for (int i = 1; i <= atom->ntypes; i++) - fprintf(fp,"%d\n",i); + for (int i = 1; i <= atom->ntypes; i++) fprintf(fp, "%d\n", i); } /* ---------------------------------------------------------------------- @@ -232,17 +224,14 @@ void PairZero::write_data(FILE *fp) void PairZero::write_data_all(FILE *fp) { for (int i = 1; i <= atom->ntypes; i++) - for (int j = i; j <= atom->ntypes; j++) - fprintf(fp,"%d %d %g\n",i,j,cut[i][j]); + for (int j = i; j <= atom->ntypes; j++) fprintf(fp, "%d %d %g\n", i, j, cut[i][j]); } /* ---------------------------------------------------------------------- */ -double PairZero::single(int /*i*/, int /*j*/, int /* itype */, int /* jtype */, - double /* rsq */, double /*factor_coul*/, - double /* factor_lj */, double &fforce) +double PairZero::single(int /*i*/, int /*j*/, int /* itype */, int /* jtype */, double /* rsq */, + double /*factor_coul*/, double /* factor_lj */, double &fforce) { fforce = 0.0; return 0.0; } -