diff --git a/examples/plugins/.clang-format b/examples/plugins/.clang-format index 6c4e83a112..d5bb8c37a3 100644 --- a/examples/plugins/.clang-format +++ b/examples/plugins/.clang-format @@ -16,7 +16,7 @@ BraceWrapping: BreakBeforeBraces: Custom BreakConstructorInitializers: AfterColon BreakInheritanceList: AfterColon -ColumnLimit: 80 +ColumnLimit: 100 IndentCaseLabels: true IndentWidth: 2 NamespaceIndentation: Inner diff --git a/examples/plugins/angle_zero2.cpp b/examples/plugins/angle_zero2.cpp index d8fe05bdf6..7001c59ec5 100644 --- a/examples/plugins/angle_zero2.cpp +++ b/examples/plugins/angle_zero2.cpp @@ -53,8 +53,7 @@ void AngleZero2::compute(int eflag, int vflag) void AngleZero2::settings(int narg, char **arg) { - if ((narg != 0) && (narg != 1)) - error->all(FLERR, "Illegal angle_style command"); + if ((narg != 0) && (narg != 1)) error->all(FLERR, "Illegal angle_style command"); if (narg == 1) { if (strcmp("nocoeff", arg[0]) == 0) @@ -91,8 +90,7 @@ void AngleZero2::coeff(int narg, char **arg) utils::bounds(FLERR, arg[0], 1, atom->nangletypes, ilo, ihi, error); double theta0_one = 0.0; - if (coeffflag && (narg == 2)) - theta0_one = utils::numeric(FLERR, arg[1], false, lmp); + if (coeffflag && (narg == 2)) theta0_one = utils::numeric(FLERR, arg[1], false, lmp); // convert theta0 from degrees to radians @@ -131,8 +129,7 @@ void AngleZero2::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - utils::sfread(FLERR, &theta0[1], sizeof(double), atom->nangletypes, fp, - nullptr, error); + utils::sfread(FLERR, &theta0[1], sizeof(double), atom->nangletypes, fp, nullptr, error); } MPI_Bcast(&theta0[1], atom->nangletypes, MPI_DOUBLE, 0, world); @@ -144,8 +141,7 @@ void AngleZero2::read_restart(FILE *fp) void AngleZero2::write_data(FILE *fp) { - for (int i = 1; i <= atom->nangletypes; i++) - fprintf(fp, "%d %g\n", i, theta0[i] / MY_PI * 180.0); + for (int i = 1; i <= atom->nangletypes; i++) fprintf(fp, "%d %g\n", i, theta0[i] / MY_PI * 180.0); } /* ---------------------------------------------------------------------- */ diff --git a/examples/plugins/bond_zero2.cpp b/examples/plugins/bond_zero2.cpp index ccd4eed8f3..5dcacea6d7 100644 --- a/examples/plugins/bond_zero2.cpp +++ b/examples/plugins/bond_zero2.cpp @@ -51,8 +51,7 @@ void BondZero2::compute(int eflag, int vflag) void BondZero2::settings(int narg, char **arg) { - if ((narg != 0) && (narg != 1)) - error->all(FLERR, "Illegal bond_style command"); + if ((narg != 0) && (narg != 1)) error->all(FLERR, "Illegal bond_style command"); if (narg == 1) { if (strcmp("nocoeff", arg[0]) == 0) @@ -89,8 +88,7 @@ void BondZero2::coeff(int narg, char **arg) utils::bounds(FLERR, arg[0], 1, atom->nbondtypes, ilo, ihi, error); double r0_one = 0.0; - if (coeffflag && (narg == 2)) - r0_one = utils::numeric(FLERR, arg[1], false, lmp); + if (coeffflag && (narg == 2)) r0_one = utils::numeric(FLERR, arg[1], false, lmp); int count = 0; for (int i = ilo; i <= ihi; i++) { @@ -129,8 +127,7 @@ void BondZero2::read_restart(FILE *fp) allocate(); if (comm->me == 0) { - utils::sfread(FLERR, &r0[1], sizeof(double), atom->nbondtypes, fp, nullptr, - error); + utils::sfread(FLERR, &r0[1], sizeof(double), atom->nbondtypes, fp, nullptr, error); } MPI_Bcast(&r0[1], atom->nbondtypes, MPI_DOUBLE, 0, world); @@ -148,8 +145,7 @@ void BondZero2::write_data(FILE *fp) /* ---------------------------------------------------------------------- */ -double BondZero2::single(int /*type*/, double /*rsq*/, int /*i*/, int /*j*/, - double & /*fforce*/) +double BondZero2::single(int /*type*/, double /*rsq*/, int /*i*/, int /*j*/, double & /*fforce*/) { return 0.0; } diff --git a/examples/plugins/dihedral_zero2.cpp b/examples/plugins/dihedral_zero2.cpp index b8945b90d8..cf07de820c 100644 --- a/examples/plugins/dihedral_zero2.cpp +++ b/examples/plugins/dihedral_zero2.cpp @@ -50,8 +50,7 @@ void DihedralZero2::compute(int eflag, int vflag) void DihedralZero2::settings(int narg, char **arg) { - if ((narg != 0) && (narg != 1)) - error->all(FLERR, "Illegal dihedral_style command"); + if ((narg != 0) && (narg != 1)) error->all(FLERR, "Illegal dihedral_style command"); if (narg == 1) { if (strcmp("nocoeff", arg[0]) == 0) diff --git a/examples/plugins/fix_nve2.cpp b/examples/plugins/fix_nve2.cpp index 93ec32fa2f..bf30219bf2 100644 --- a/examples/plugins/fix_nve2.cpp +++ b/examples/plugins/fix_nve2.cpp @@ -26,8 +26,7 @@ using namespace FixConst; FixNVE2::FixNVE2(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { - if (strcmp(style, "nve/sphere") != 0 && narg < 3) - error->all(FLERR, "Illegal fix nve command"); + if (strcmp(style, "nve/sphere") != 0 && narg < 3) error->all(FLERR, "Illegal fix nve command"); dynamic_group_allow = 1; time_integrate = 1; @@ -52,8 +51,7 @@ void FixNVE2::init() dtv = update->dt; dtf = 0.5 * update->dt * force->ftm2v; - if (strstr(update->integrate_style, "respa")) - step_respa = ((Respa *) update->integrate)->step; + if (strstr(update->integrate_style, "respa")) step_respa = ((Respa *) update->integrate)->step; } /* ---------------------------------------------------------------------- diff --git a/examples/plugins/improper_zero2.cpp b/examples/plugins/improper_zero2.cpp index a349232600..30ee8a8d7d 100644 --- a/examples/plugins/improper_zero2.cpp +++ b/examples/plugins/improper_zero2.cpp @@ -50,8 +50,7 @@ void ImproperZero2::compute(int eflag, int vflag) void ImproperZero2::settings(int narg, char **arg) { - if ((narg != 0) && (narg != 1)) - error->all(FLERR, "Illegal improper_style command"); + if ((narg != 0) && (narg != 1)) error->all(FLERR, "Illegal improper_style command"); if (narg == 1) { if (strcmp("nocoeff", arg[0]) == 0) diff --git a/examples/plugins/pair_morse2.cpp b/examples/plugins/pair_morse2.cpp index 48c21cbe6d..ed98dfcf74 100644 --- a/examples/plugins/pair_morse2.cpp +++ b/examples/plugins/pair_morse2.cpp @@ -110,14 +110,11 @@ void PairMorse2::compute(int eflag, int vflag) } if (eflag) { - evdwl = d0[itype][jtype] * (dexp * dexp - 2.0 * dexp) - - offset[itype][jtype]; + evdwl = d0[itype][jtype] * (dexp * dexp - 2.0 * dexp) - offset[itype][jtype]; evdwl *= factor_lj; } - if (evflag) - ev_tally(i, j, nlocal, newton_pair, evdwl, 0.0, fpair, delx, dely, - delz); + if (evflag) ev_tally(i, j, nlocal, newton_pair, evdwl, 0.0, fpair, delx, dely, delz); } } } @@ -174,8 +171,7 @@ void PairMorse2::settings(int narg, char **arg) void PairMorse2::coeff(int narg, char **arg) { - if (narg < 5 || narg > 6) - error->all(FLERR, "Incorrect args for pair coefficients"); + if (narg < 5 || narg > 6) error->all(FLERR, "Incorrect args for pair coefficients"); if (!allocated) allocate(); int ilo, ihi, jlo, jhi; @@ -264,20 +260,14 @@ void PairMorse2::read_restart(FILE *fp) 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); + 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, &d0[i][j], sizeof(double), 1, fp, nullptr, - error); - utils::sfread(FLERR, &alpha[i][j], sizeof(double), 1, fp, nullptr, - error); - utils::sfread(FLERR, &r0[i][j], sizeof(double), 1, fp, nullptr, - error); - utils::sfread(FLERR, &cut[i][j], sizeof(double), 1, fp, nullptr, - error); + utils::sfread(FLERR, &d0[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &alpha[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &r0[i][j], sizeof(double), 1, fp, nullptr, error); + utils::sfread(FLERR, &cut[i][j], sizeof(double), 1, fp, nullptr, error); } MPI_Bcast(&d0[i][j], 1, MPI_DOUBLE, 0, world); MPI_Bcast(&alpha[i][j], 1, MPI_DOUBLE, 0, world); @@ -332,15 +322,13 @@ void PairMorse2::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 %g %g %g\n", i, j, d0[i][j], alpha[i][j], r0[i][j], - cut[i][j]); + fprintf(fp, "%d %d %g %g %g %g\n", i, j, d0[i][j], alpha[i][j], r0[i][j], cut[i][j]); } /* ---------------------------------------------------------------------- */ -double PairMorse2::single(int /*i*/, int /*j*/, int itype, int jtype, - double rsq, double /*factor_coul*/, double factor_lj, - double &fforce) +double PairMorse2::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq, + double /*factor_coul*/, double factor_lj, double &fforce) { double r, dr, dexp, phi; diff --git a/examples/plugins/pair_morse2_omp.cpp b/examples/plugins/pair_morse2_omp.cpp index ec622043e0..11196c001b 100644 --- a/examples/plugins/pair_morse2_omp.cpp +++ b/examples/plugins/pair_morse2_omp.cpp @@ -27,8 +27,7 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -PairMorse2OMP::PairMorse2OMP(LAMMPS *lmp) : - PairMorse2(lmp), ThrOMP(lmp, THR_PAIR) +PairMorse2OMP::PairMorse2OMP(LAMMPS *lmp) : PairMorse2(lmp), ThrOMP(lmp, THR_PAIR) { suffix_flag |= Suffix::OMP; respa_enable = 0; @@ -140,14 +139,12 @@ void PairMorse2OMP::eval(int iifrom, int iito, ThrData *const thr) } if (EFLAG) { - evdwl = d0[itype][jtype] * (dexp * dexp - 2.0 * dexp) - - offset[itype][jtype]; + evdwl = d0[itype][jtype] * (dexp * dexp - 2.0 * dexp) - offset[itype][jtype]; evdwl *= factor_lj; } if (EVFLAG) - ev_tally_thr(this, i, j, nlocal, NEWTON_PAIR, evdwl, 0.0, fpair, delx, - dely, delz, thr); + ev_tally_thr(this, i, j, nlocal, NEWTON_PAIR, evdwl, 0.0, fpair, delx, dely, delz, thr); } } f[i].x += fxtmp; diff --git a/examples/plugins/pair_zero2.cpp b/examples/plugins/pair_zero2.cpp index db4249d1ca..2979f62da0 100644 --- a/examples/plugins/pair_zero2.cpp +++ b/examples/plugins/pair_zero2.cpp @@ -85,8 +85,7 @@ void PairZero2::allocate() void PairZero2::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); if (narg == 2) { @@ -121,8 +120,7 @@ void PairZero2::coeff(int narg, char **arg) 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++) { @@ -176,15 +174,10 @@ void PairZero2::read_restart(FILE *fp) 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); + 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); - } + 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); } } @@ -231,15 +224,13 @@ void PairZero2::write_data(FILE *fp) void PairZero2::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 PairZero2::single(int /*i*/, int /*j*/, int /* itype */, int /* jtype */, - double /* rsq */, double /*factor_coul*/, - double /* factor_lj */, double &fforce) +double PairZero2::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;