various coding style updates

src/BOCS/fix_bocs.cpp

@@ -100,8 +100,6 @@ FixBocs::FixBocs(LAMMPS *lmp, int narg, char **arg) :
   omega_mass_flag = 0;
   etap_mass_flag = 0;
   flipflag = 1;
-  dipole_flag = 0;
-  dlm_flag = 0;
 
   tcomputeflag = 0;
   pcomputeflag = 0;
@@ -264,13 +262,6 @@ FixBocs::FixBocs(LAMMPS *lmp, int narg, char **arg) :
   if (p_flag[2] && domain->zperiodic == 0)
     error->all(FLERR,"Cannot use fix bocs on a non-periodic dimension");
 
-  if (dipole_flag) {
-    if (!atom->sphere_flag)
-      error->all(FLERR,"Using update dipole flag requires atom style sphere");
-    if (!atom->mu_flag)
-      error->all(FLERR,"Using update dipole flag requires atom attribute mu");
-  }
-
   if ((tstat_flag && t_period <= 0.0) ||
       (p_flag[0] && p_period[0] <= 0.0) ||
       (p_flag[1] && p_period[1] <= 0.0) ||

src/BOCS/fix_bocs.h

@@ -129,8 +129,6 @@ class FixBocs : public Fix {
   int eta_mass_flag;      // 1 if eta_mass updated, 0 if not.
   int omega_mass_flag;    // 1 if omega_mass updated, 0 if not.
   int etap_mass_flag;     // 1 if etap_mass updated, 0 if not.
-  int dipole_flag;        // 1 if dipole is updated, 0 if not.
-  int dlm_flag;           // 1 if using the DLM rotational integrator, 0 if not
 
   int scaleyz;     // 1 if yz scaled with lz
   int scalexz;     // 1 if xz scaled with lz

src/BPM/fix_nve_bpm_sphere.cpp

@@ -28,7 +28,7 @@ using namespace MathExtra;
 
 FixNVEBPMSphere::FixNVEBPMSphere(LAMMPS *_lmp, int narg, char **arg) : FixNVE(_lmp, narg, arg)
 {
-  if (narg < 3) error->all(FLERR, "Illegal fix nve/bpm/sphere command");
+  if (narg < 3) utils::missing_cmd_args(FLERR, "fix nve/bpm/sphere", error);
 
   time_integrate = 1;
 
@@ -45,7 +45,7 @@ FixNVEBPMSphere::FixNVEBPMSphere(LAMMPS *_lmp, int narg, char **arg) : FixNVE(_l
         error->all(FLERR, "Fix nve/bpm/sphere disc requires 2d simulation");
       iarg++;
     } else
-      error->all(FLERR, "Illegal fix nve/bpm/sphere command");
+      error->all(FLERR, "Illegal fix nve/bpm/sphere keyword {}", arg[iarg]);
   }
 
   inv_inertia = 1.0 / inertia;

src/BROWNIAN/fix_brownian_base.cpp

@@ -204,7 +204,7 @@ FixBrownianBase::~FixBrownianBase()
     delete[] gamma_r_invsqrt;
   }
 
-  if (dipole_flag) { delete[] dipole_body; }
+  if (dipole_flag) delete[] dipole_body;
   delete rng;
 }
 

src/BROWNIAN/fix_brownian_sphere.cpp

@@ -36,10 +36,10 @@ FixBrownianSphere::FixBrownianSphere(LAMMPS *lmp, int narg, char **arg) :
     FixBrownianBase(lmp, narg, arg)
 {
   if (gamma_t_eigen_flag || gamma_r_eigen_flag) {
-    error->all(FLERR, "Illegal fix brownian command.");
+    error->all(FLERR, "Illegal fix brownian/sphere command.");
   }
 
-  if (!gamma_t_flag || !gamma_r_flag) { error->all(FLERR, "Illegal fix brownian command."); }
+  if (!gamma_t_flag || !gamma_r_flag) error->all(FLERR, "Illegal fix brownian/sphere command.");
   if (!atom->mu_flag) error->all(FLERR, "Fix brownian/sphere requires atom attribute mu");
   if (!atom->sphere_flag) error->all(FLERR, "Fix brownian/sphere requires atom style sphere");
 }

src/EXTRA-FIX/fix_npt_cauchy.cpp

@@ -91,7 +91,6 @@ FixNPTCauchy::FixNPTCauchy(LAMMPS *lmp, int narg, char **arg) :
   omega_mass_flag = 0;
   etap_mass_flag = 0;
   flipflag = 1;
-  dlm_flag = 0;
 
   tcomputeflag = 0;
   pcomputeflag = 0;

src/EXTRA-FIX/fix_npt_cauchy.h

@@ -117,8 +117,6 @@ class FixNPTCauchy : public Fix {
   int eta_mass_flag;      // 1 if eta_mass updated, 0 if not.
   int omega_mass_flag;    // 1 if omega_mass updated, 0 if not.
   int etap_mass_flag;     // 1 if etap_mass updated, 0 if not.
-  int dipole_flag;        // 1 if dipole is updated, 0 if not.
-  int dlm_flag;           // 1 if using the DLM rotational integrator, 0 if not
 
   int scaleyz;     // 1 if yz scaled with lz
   int scalexz;     // 1 if xz scaled with lz

src/GRANULAR/compute_contact_atom.cpp

@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -67,10 +66,10 @@ ComputeContactAtom::~ComputeContactAtom()
 void ComputeContactAtom::init()
 {
   if (force->pair == nullptr)
-    error->all(FLERR,"Compute contact/atom requires a pair style be defined");
+    error->all(FLERR, "Compute contact/atom requires a pair style be defined");
 
   if (modify->get_compute_by_style("contact/atom").size() > 1 && comm->me == 0)
-    error->warning(FLERR,"More than one compute contact/atom");
+    error->warning(FLERR, "More than one compute contact/atom");
 
   // need an occasional neighbor list
 
@@ -88,10 +87,10 @@ void ComputeContactAtom::init_list(int /*id*/, NeighList *ptr)
 
 void ComputeContactAtom::compute_peratom()
 {
-  int i,j,ii,jj,inum,jnum;
+  int i, j, ii, jj, inum, jnum;
-  double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
+  double xtmp, ytmp, ztmp, delx, dely, delz, rsq;
-  double radi,radsum,radsumsq;
+  double radi, radsum, radsumsq;
-  int *ilist,*jlist,*numneigh,**firstneigh;
+  int *ilist, *jlist, *numneigh, **firstneigh;
 
   invoked_peratom = update->ntimestep;
 
@@ -100,7 +99,7 @@ void ComputeContactAtom::compute_peratom()
   if (atom->nmax > nmax) {
     memory->destroy(contact);
     nmax = atom->nmax;
-    memory->create(contact,nmax,"contact/atom:contact");
+    memory->create(contact, nmax, "contact/atom:contact");
     vector_atom = contact;
   }
 
@@ -130,7 +129,7 @@ void ComputeContactAtom::compute_peratom()
     i = ilist[ii];
 
     // Only proceed if i is either part of the compute group or will contribute to contacts
-    if (! (mask[i] & groupbit) && ! (mask[i] & jgroupbit)) continue;
+    if (!(mask[i] & groupbit) && !(mask[i] & jgroupbit)) continue;
 
     xtmp = x[i][0];
     ytmp = x[i][1];
@@ -146,7 +145,7 @@ void ComputeContactAtom::compute_peratom()
       // Only tally for atoms in compute group (groupbit) if neighbor is in group2 (jgroupbit)
       update_i_flag = (mask[i] & groupbit) && (mask[j] & jgroupbit);
       update_j_flag = (mask[j] & groupbit) && (mask[i] & jgroupbit);
-      if (! update_i_flag && ! update_j_flag) continue;
+      if (!update_i_flag && !update_j_flag) continue;
 
       delx = xtmp - x[j][0];
       dely = ytmp - x[j][1];
@@ -170,12 +169,11 @@ void ComputeContactAtom::compute_peratom()
 
 int ComputeContactAtom::pack_reverse_comm(int n, int first, double *buf)
 {
-  int i,m,last;
+  int i, m, last;
 
   m = 0;
   last = first + n;
-  for (i = first; i < last; i++)
+  for (i = first; i < last; i++) buf[m++] = contact[i];
-    buf[m++] = contact[i];
   return m;
 }
 
@@ -183,7 +181,7 @@ int ComputeContactAtom::pack_reverse_comm(int n, int first, double *buf)
 
 void ComputeContactAtom::unpack_reverse_comm(int n, int *list, double *buf)
 {
-  int i,j,m;
+  int i, j, m;
 
   m = 0;
   for (i = 0; i < n; i++) {
@@ -198,6 +196,6 @@ void ComputeContactAtom::unpack_reverse_comm(int n, int *list, double *buf)
 
 double ComputeContactAtom::memory_usage()
 {
-  double bytes = (double)nmax * sizeof(double);
+  double bytes = (double) nmax * sizeof(double);
   return bytes;
 }

src/GRANULAR/fix_damping_cundall.cpp

@@ -42,7 +42,7 @@ FixDampingCundall::FixDampingCundall(LAMMPS *_lmp, int narg, char **arg) :
 
   if (!atom->sphere_flag) error->all(FLERR, "Fix damping/cundall requires atom style sphere");
 
-  if (narg < 5) error->all(FLERR, "Illegal fix damping/cundall command");
+  if (narg < 5) utils::missing_cmd_args(FLERR, "fix damping/cundall", error);
 
   gamma_lin = utils::numeric(FLERR, arg[3], false, lmp);
   gamma_ang = utils::numeric(FLERR, arg[4], false, lmp);

src/GRANULAR/fix_wall_gran.cpp

@@ -55,7 +55,7 @@ FixWallGran::FixWallGran(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg), idregion(nullptr), tstr(nullptr), history_one(nullptr),
   fix_rigid(nullptr), mass_rigid(nullptr)
 {
-  if (narg < 4) error->all(FLERR,"Illegal fix wall/gran command");
+  if (narg < 4) utils::missing_cmd_args(FLERR,"fix wall/gran", error);
 
   if (!atom->sphere_flag)
     error->all(FLERR,"Fix wall/gran requires atom style sphere");
@@ -110,7 +110,7 @@ FixWallGran::FixWallGran(LAMMPS *lmp, int narg, char **arg) :
         model->limit_damping = 1;
         iarg += 1;
       } else {
-        error->all(FLERR, "Illegal fix wall/gran command");
+        error->all(FLERR, "Unknown fix wall/gran keyword {}", arg[iarg]);
       }
     }
   }
@@ -281,8 +281,8 @@ FixWallGran::~FixWallGran()
   // delete local storage
 
   delete model;
-  delete [] tstr;
+  delete[] tstr;
-  delete [] idregion;
+  delete[] idregion;
   memory->destroy(history_one);
   memory->destroy(mass_rigid);
 }

src/KOKKOS/fix_wall_gran_old.cpp

@@ -81,7 +81,7 @@ FixWallGranOld::FixWallGranOld(LAMMPS *lmp, int narg, char **arg) :
   else if (strcmp(arg[3],"hooke/history") == 0) pairstyle = HOOKE_HISTORY;
   else if (strcmp(arg[3],"hertz/history") == 0) pairstyle = HERTZ_HISTORY;
   else if (strcmp(arg[3],"granular") == 0) pairstyle = GRANULAR;
-  else error->all(FLERR,"Invalid fix wall/gran interaction style");
+  else error->all(FLERR,"Invalid fix {} interaction style: {}", style, arg[3]);
 
   use_history = restart_peratom = 1;
   if (pairstyle == HOOKE) use_history = restart_peratom = 0;

src/atom_vec_sphere.cpp

@@ -60,13 +60,10 @@ AtomVecSphere::AtomVecSphere(LAMMPS *lmp) : AtomVec(lmp)
 
 void AtomVecSphere::process_args(int narg, char **arg)
 {
-  if (narg != 0 && narg != 1) error->all(FLERR, "Illegal atom_style sphere command");
+  if (narg > 1) error->all(FLERR, "Illegal atom_style sphere command");
 
   radvary = 0;
-  if (narg == 1) {
+  if (narg == 1) radvary = utils::logical(FLERR, arg[0], true, lmp);
-    radvary = utils::numeric(FLERR, arg[0], true, lmp);
-    if (radvary < 0 || radvary > 1) error->all(FLERR, "Illegal atom_style sphere command");
-  }
 
   // dynamic particle radius and mass must be communicated every step
 

src/fix_langevin.cpp

@@ -46,8 +46,8 @@ using namespace FixConst;
 enum { NOBIAS, BIAS };
 enum { CONSTANT, EQUAL, ATOM };
 
-#define SINERTIA 0.4    // moment of inertia prefactor for sphere
+static constexpr double SINERTIA = 0.4;    // moment of inertia prefactor for sphere
-#define EINERTIA 0.2    // moment of inertia prefactor for ellipsoid
+static constexpr double EINERTIA = 0.2;    // moment of inertia prefactor for ellipsoid
 
 /* ---------------------------------------------------------------------- */
 
@@ -789,7 +789,7 @@ void FixLangevin::compute_target()
     if (tstyle == EQUAL) {
       t_target = input->variable->compute_equal(tvar);
       if (t_target < 0.0)
-        error->one(FLERR,"Fix langevin variable returned negative temperature");
+        error->one(FLERR, "Fix langevin variable returned negative temperature");
       tsqrt = sqrt(t_target);
     } else {
       if (atom->nmax > maxatom2) {
@@ -801,8 +801,7 @@ void FixLangevin::compute_target()
       for (int i = 0; i < nlocal; i++)
         if (mask[i] & groupbit)
             if (tforce[i] < 0.0)
-              error->one(FLERR,
+              error->one(FLERR, "Fix langevin variable returned negative temperature");
-                         "Fix langevin variable returned negative temperature");
     }
     modify->addstep_compute(update->ntimestep + 1);
   }

src/fix_wall_region.cpp

@@ -38,7 +38,7 @@ enum { LJ93, LJ126, LJ1043, COLLOID, HARMONIC, MORSE };
 FixWallRegion::FixWallRegion(LAMMPS *lmp, int narg, char **arg) :
     Fix(lmp, narg, arg), idregion(nullptr), region(nullptr)
 {
-  if (narg < 8) error->all(FLERR, "Illegal fix wall/region command");
+  if (narg < 8) utils::missing_cmd_args(FLERR, "fix wall/region", error);
 
   scalar_flag = 1;
   vector_flag = 1;
@@ -70,12 +70,12 @@ FixWallRegion::FixWallRegion(LAMMPS *lmp, int narg, char **arg) :
   else if (strcmp(arg[4], "morse") == 0)
     style = MORSE;
   else
-    error->all(FLERR, "Illegal fix wall/region command");
+    error->all(FLERR, "Unknown fix wall/region style {}", arg[4]);
 
   if (style != COLLOID) dynamic_group_allow = 1;
 
   if (style == MORSE) {
-    if (narg != 9) error->all(FLERR, "Illegal fix wall/region command");
+    if (narg != 9) error->all(FLERR, "Illegal fix wall/region morse command");
 
     epsilon = utils::numeric(FLERR, arg[5], false, lmp);
     alpha = utils::numeric(FLERR, arg[6], false, lmp);