update .clang-format file from src and update files

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

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))
+  if ((narg != 0) && (narg != 1)) error->all(FLERR, "Illegal angle_style command");
-    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))
+  if (coeffflag && (narg == 2)) theta0_one = utils::numeric(FLERR, arg[1], false, lmp);
-    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,
+    utils::sfread(FLERR, &theta0[1], sizeof(double), atom->nangletypes, fp, nullptr, error);
-                  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++)
+  for (int i = 1; i <= atom->nangletypes; i++) fprintf(fp, "%d %g\n", i, theta0[i] / MY_PI * 180.0);
-    fprintf(fp, "%d %g\n", i, theta0[i] / MY_PI * 180.0);
 }
 
 /* ---------------------------------------------------------------------- */

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))
+  if ((narg != 0) && (narg != 1)) error->all(FLERR, "Illegal bond_style command");
-    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))
+  if (coeffflag && (narg == 2)) r0_one = utils::numeric(FLERR, arg[1], false, lmp);
-    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,
+    utils::sfread(FLERR, &r0[1], sizeof(double), atom->nbondtypes, fp, nullptr, error);
-                  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 BondZero2::single(int /*type*/, double /*rsq*/, int /*i*/, int /*j*/, double & /*fforce*/)
-                         double & /*fforce*/)
 {
   return 0.0;
 }

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))
+  if ((narg != 0) && (narg != 1)) error->all(FLERR, "Illegal dihedral_style command");
-    error->all(FLERR, "Illegal dihedral_style command");
 
   if (narg == 1) {
     if (strcmp("nocoeff", arg[0]) == 0)

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)
+  if (strcmp(style, "nve/sphere") != 0 && narg < 3) error->all(FLERR, "Illegal fix nve command");
-    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"))
+  if (strstr(update->integrate_style, "respa")) step_respa = ((Respa *) update->integrate)->step;
-    step_respa = ((Respa *) update->integrate)->step;
 }
 
 /* ----------------------------------------------------------------------

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))
+  if ((narg != 0) && (narg != 1)) error->all(FLERR, "Illegal improper_style command");
-    error->all(FLERR, "Illegal improper_style command");
 
   if (narg == 1) {
     if (strcmp("nocoeff", arg[0]) == 0)

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) -
+          evdwl = d0[itype][jtype] * (dexp * dexp - 2.0 * dexp) - offset[itype][jtype];
-              offset[itype][jtype];
           evdwl *= factor_lj;
         }
 
-        if (evflag)
+        if (evflag) ev_tally(i, j, nlocal, newton_pair, evdwl, 0.0, fpair, delx, dely, delz);
-          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)
+  if (narg < 5 || narg > 6) error->all(FLERR, "Incorrect args for pair coefficients");
-    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)
+      if (me == 0) utils::sfread(FLERR, &setflag[i][j], sizeof(int), 1, fp, nullptr, error);
-        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,
+          utils::sfread(FLERR, &d0[i][j], sizeof(double), 1, fp, nullptr, error);
-                        error);
+          utils::sfread(FLERR, &alpha[i][j], sizeof(double), 1, fp, nullptr, error);
-          utils::sfread(FLERR, &alpha[i][j], sizeof(double), 1, fp, nullptr,
+          utils::sfread(FLERR, &r0[i][j], sizeof(double), 1, fp, nullptr, error);
-                        error);
+          utils::sfread(FLERR, &cut[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],
+      fprintf(fp, "%d %d %g %g %g %g\n", i, j, d0[i][j], alpha[i][j], r0[i][j], cut[i][j]);
-              cut[i][j]);
 }
 
 /* ---------------------------------------------------------------------- */
 
-double PairMorse2::single(int /*i*/, int /*j*/, int itype, int jtype,
+double PairMorse2::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq,
-                          double rsq, double /*factor_coul*/, double factor_lj,
+                          double /*factor_coul*/, double factor_lj, double &fforce)
-                          double &fforce)
 {
   double r, dr, dexp, phi;
 

examples/plugins/pair_morse2_omp.cpp

@@ -27,8 +27,7 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-PairMorse2OMP::PairMorse2OMP(LAMMPS *lmp) :
+PairMorse2OMP::PairMorse2OMP(LAMMPS *lmp) : PairMorse2(lmp), ThrOMP(lmp, THR_PAIR)
-    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) -
+          evdwl = d0[itype][jtype] * (dexp * dexp - 2.0 * dexp) - offset[itype][jtype];
-              offset[itype][jtype];
           evdwl *= factor_lj;
         }
 
         if (EVFLAG)
-          ev_tally_thr(this, i, j, nlocal, NEWTON_PAIR, evdwl, 0.0, fpair, delx,
+          ev_tally_thr(this, i, j, nlocal, NEWTON_PAIR, evdwl, 0.0, fpair, delx, dely, delz, thr);
-                       dely, delz, thr);
       }
     }
     f[i].x += fxtmp;

examples/plugins/pair_zero2.cpp

@@ -85,8 +85,7 @@ void PairZero2::allocate()
 
 void PairZero2::settings(int narg, char **arg)
 {
-  if ((narg != 1) && (narg != 2))
+  if ((narg != 1) && (narg != 2)) error->all(FLERR, "Illegal pair_style command");
-    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))
+  if (coeffflag && (narg == 3)) cut_one = utils::numeric(FLERR, arg[2], false, lmp);
-    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)
+      if (me == 0) utils::sfread(FLERR, &setflag[i][j], sizeof(int), 1, fp, nullptr, error);
-        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) {
+        if (me == 0) { utils::sfread(FLERR, &cut[i][j], sizeof(double), 1, fp, nullptr, error); }
-          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++)
+    for (int j = i; j <= atom->ntypes; j++) fprintf(fp, "%d %d %g\n", i, j, cut[i][j]);
-      fprintf(fp, "%d %d %g\n", i, j, cut[i][j]);
 }
 
 /* ---------------------------------------------------------------------- */
 
-double PairZero2::single(int /*i*/, int /*j*/, int /* itype */, int /* jtype */,
+double PairZero2::single(int /*i*/, int /*j*/, int /* itype */, int /* jtype */, double /* rsq */,
-                         double /* rsq */, double /*factor_coul*/,
+                         double /*factor_coul*/, double /* factor_lj */, double &fforce)
-                         double /* factor_lj */, double &fforce)
 {
   fforce = 0.0;
   return 0.0;