improvements from clang-tidy

examples/COUPLE/simple/simple.cpp

@@ -67,7 +67,7 @@ int main(int narg, char **arg)
   FILE *fp;
   if (me == 0) {
     fp = fopen(arg[2],"r");
-    if (fp == NULL) {
+    if (fp == nullptr) {
       printf("ERROR: Could not open LAMMPS input script\n");
       MPI_Abort(MPI_COMM_WORLD,1);
     }
@@ -78,14 +78,14 @@ int main(int narg, char **arg)
   // (could just send it to proc 0 of comm_lammps and let it Bcast)
   // all LAMMPS procs call input->one() on the line
   
-  LAMMPS *lmp = NULL;
+  LAMMPS *lmp = nullptr;
-  if (lammps == 1) lmp = new LAMMPS(0,NULL,comm_lammps);
+  if (lammps == 1) lmp = new LAMMPS(0,nullptr,comm_lammps);
 
   int n;
   char line[1024];
-  while (1) {
+  while (true) {
     if (me == 0) {
-      if (fgets(line,1024,fp) == NULL) n = 0;
+      if (fgets(line,1024,fp) == nullptr) n = 0;
       else n = strlen(line) + 1;
       if (n == 0) fclose(fp);
     }
@@ -101,8 +101,8 @@ int main(int narg, char **arg)
   // put coords back into LAMMPS
   // run a single step with changed coords
 
-  double *x = NULL;
+  double *x = nullptr;
-  double *v = NULL;
+  double *v = nullptr;
 
   if (lammps == 1) {
     lmp->input->one("run 10");
@@ -147,7 +147,7 @@ int main(int narg, char **arg)
   // create_atoms() to create new ones with old coords, vels
   // initial thermo should be same as step 20
 
-  int *type = NULL;
+  int *type = nullptr;
 
   if (lammps == 1) {
     int natoms = static_cast<int> (lmp->atom->natoms);
@@ -155,7 +155,7 @@ int main(int narg, char **arg)
     for (int i = 0; i < natoms; i++) type[i] = 1;
 
     lmp->input->one("delete_atoms group all");
-    lammps_create_atoms(lmp,natoms,NULL,type,x,v,NULL,0);
+    lammps_create_atoms(lmp,natoms,nullptr,type,x,v,nullptr,0);
     lmp->input->one("run 10");
   }
 

src/DRUDE/fix_tgnh_drude.cpp

@@ -1076,7 +1076,6 @@ void FixTGNHDrude::couple()
 
 void FixTGNHDrude::remap()
 {
-  int i;
   double oldlo,oldhi;
   double expfac;
 

src/ML-PACE/compute_pace.cpp

@@ -73,10 +73,7 @@ ComputePACE::ComputePACE(LAMMPS *lmp, int narg, char **arg) :
   auto potential_file_name = utils::get_potential_file_path(arg[3]);
   delete acecimpl->basis_set;
   acecimpl->basis_set = new ACECTildeBasisSet(potential_file_name);
-  double cut = acecimpl->basis_set->cutoffmax;
   cutmax = acecimpl->basis_set->cutoffmax;
-  double cuti;
-  double radelemall = 0.5;
 
   //# of rank 1, rank > 1 functions
 
@@ -178,7 +175,6 @@ void ComputePACE::init_list(int /*id*/, NeighList *ptr)
 void ComputePACE::compute_array()
 {
   int ntotal = atom->nlocal + atom->nghost;
-  double **f = atom->f;
   invoked_array = update->ntimestep;
 
   // grow pace_peratom array if necessary
@@ -208,9 +204,6 @@ void ComputePACE::compute_array()
   // invoke full neighbor list (will copy or build if necessary)
 
   neighbor->build_one(list);
-  SPECIES_TYPE *mus;
-  NS_TYPE *ns;
-  LS_TYPE *ls;
 
   const int inum = list->inum;
   const int* const ilist = list->ilist;
@@ -234,7 +227,6 @@ void ComputePACE::compute_array()
   // compute pace derivatives for each atom in group
   // use full neighbor list to count atoms less than cutoff
 
-  double** const x = atom->x;
   const int* const mask = atom->mask;
   const int ntypes = atom->ntypes;
 
@@ -251,8 +243,8 @@ void ComputePACE::compute_array()
 
       delete acecimpl->ace;
       acecimpl->ace = new ACECTildeEvaluator(*acecimpl->basis_set);
-      acecimpl->ace->compute_projections = 1;
+      acecimpl->ace->compute_projections = true;
-      acecimpl->ace->compute_b_grad = 1;
+      acecimpl->ace->compute_b_grad = true;
       int n_r1, n_rp = 0;
       n_r1 = acecimpl->basis_set->total_basis_size_rank1[0];
       n_rp = acecimpl->basis_set->total_basis_size[0];

src/ML-SNAP/compute_sna_atom.cpp

@@ -299,7 +299,7 @@ void ComputeSNAAtom::compute_peratom()
       // ############################################################################## //
       // ##### Start of section for computing bispectrum on nnn nearest neighbors ##### //
       // ############################################################################## //
-      if (nearest_neighbors_mode == true) {
+      if (nearest_neighbors_mode) {
         // ##### 1) : consider full neighbor list in rlist
         memory->create(distsq, jnum, "snann/atom:distsq");
         memory->create(rlist, jnum, 3, "snann/atom:rlist");
@@ -308,7 +308,6 @@ void ComputeSNAAtom::compute_peratom()
         for (int jj = 0; jj < jnum; jj++) {
           int j = jlist[jj];
           j &= NEIGHMASK;
-          int jtype = type[j];
 
           const double delx = xtmp - x[j][0];
           const double dely = ytmp - x[j][1];
@@ -614,10 +613,9 @@ double * ComputeSNAAtom::tanh_weights(double * rsq, double rcut, double delta, i
   return w;
 }
 
-double ComputeSNAAtom::sum_weights(double * rsq, double * w, int ncounts)
+double ComputeSNAAtom::sum_weights(double * /*rsq*/, double * w, int ncounts)
 {
   double S=0.;
-  double rloc=0.;
   for (int i=0; i<ncounts; i++)
     {
       S += w[i];

src/OPENMP/npair_bin_ghost_omp.cpp

@@ -59,7 +59,7 @@ void NPairBinGhostOmp<HALF>::build(NeighList *list)
 #endif
   NPAIR_OMP_SETUP(nall);
 
-  int i, j, k, n, itype, jtype, ibin, bin_start, which, imol, iatom;
+  int i, j, k, n, itype, jtype, ibin, which, imol, iatom;
   tagint tagprev;
   double xtmp, ytmp, ztmp, delx, dely, delz, rsq;
   int xbin, ybin, zbin, xbin2, ybin2, zbin2;

src/REAXFF/compute_reaxff_atom.cpp

@@ -34,8 +34,7 @@ using namespace ReaxFF;
 /* ---------------------------------------------------------------------- */
 
 ComputeReaxFFAtom::ComputeReaxFFAtom(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg),
+    Compute(lmp, narg, arg), neighid(nullptr), abo(nullptr), bondcount(nullptr), reaxff(nullptr)
-  abo(nullptr), neighid(nullptr), bondcount(nullptr), reaxff(nullptr)
 {
   if (atom->tag_consecutive() == 0)
     error->all(FLERR, "Atom IDs must be consecutive for compute reaxff/atom");

src/RIGID/fix_rigid_nh_small.cpp

@@ -219,7 +219,6 @@ void FixRigidNHSmall::init()
     }
   }
 
-  int icompute;
   if (tcomputeflag) {
     temperature = modify->get_compute_by_id(id_temp);
     if (!temperature)

src/library.cpp

@@ -709,7 +709,7 @@ void lammps_commands_string(void *handle, const char *str)
           break;
         }
 
-        lmp->input->one(cmd.c_str());
+        lmp->input->one(cmd);
       }
     }
   }

src/nstencil_bin.cpp

@@ -55,9 +55,9 @@ void NStencilBin<HALF, DIM_3D, TRI>::create()
 
         // Now only include "upper right" bins for half and ortho stencils
         if (HALF && (!DIM_3D) && (!TRI))
-          if (! (j > 0 || (j == 0 && i > 0))) continue;
+          if (j <= 0 && (j != 0 || i <= 0)) continue;
         if (HALF && DIM_3D && (!TRI))
-          if (! (k > 0 || j > 0 || (j == 0 && i > 0))) continue;
+          if (k <= 0 && j <= 0 && (j != 0 || i <= 0)) continue;
 
         if (bin_distance(i, j, k) < cutneighmaxsq)
           stencil[nstencil++] = k * mbiny * mbinx + j * mbinx + i;

src/nstencil_multi.cpp

@@ -115,9 +115,9 @@ void NStencilMulti<HALF, DIM_3D, TRI>::create()
             if (HALF && (!TRI)) {
               if (half_flag) {
                 if (DIM_3D) {
-                  if (! (k > 0 || j > 0 || (j == 0 && i > 0))) continue;
+                  if (k <= 0 && j <= 0 && (j != 0 || i <= 0)) continue;
                 } else {
-                  if (! (j > 0 || (j == 0 && i > 0))) continue;
+                  if (j <= 0 && (j != 0 || i <= 0)) continue;
                 }
               }
             }

src/nstencil_multi_old.cpp

@@ -65,9 +65,9 @@ void NStencilMultiOld<HALF, DIM_3D, TRI>::create()
 
           // Now only include "upper right" bins for half and ortho stencils
           if (HALF && (!DIM_3D) && (!TRI))
-            if (! (j > 0 || (j == 0 && i > 0))) continue;
+            if (j <= 0 && (j != 0 || i <= 0)) continue;
           if (HALF && DIM_3D && (!TRI))
-            if (! (k > 0 || j > 0 || (j == 0 && i > 0))) continue;
+            if (k <= 0 && j <= 0 && (j != 0 || i <= 0)) continue;
 
           rsq = bin_distance(i, j, k);
           if (rsq < typesq) {

tools/lammps-gui/main.cpp

@@ -36,7 +36,7 @@ int main(int argc, char *argv[])
 
     LammpsGui w(nullptr, infile);
     w.show();
-    return a.exec();
+    return QApplication::exec();
 }
 
 // Local Variables:

tools/lammps-gui/preferences.cpp

@@ -177,7 +177,7 @@ void Preferences::accept()
         msg.exec();
         const char *path = mystrdup(QCoreApplication::applicationFilePath());
         const char *arg0 = mystrdup(QCoreApplication::arguments().at(0));
-        execl(path, arg0, (char *)NULL);
+        execl(path, arg0, (char *)nullptr);
     }
 
     // reformatting settings

tools/lammps-gui/stdcapture.cpp

@@ -38,7 +38,7 @@
 StdCapture::StdCapture() : m_oldStdOut(0), m_capturing(false)
 {
     // make stdout unbuffered so that we don't need to flush the stream
-    setvbuf(stdout, NULL, _IONBF, 0);
+    setvbuf(stdout, nullptr, _IONBF, 0);
 
     m_pipe[READ]  = 0;
     m_pipe[WRITE] = 0;
@@ -106,7 +106,7 @@ bool StdCapture::EndCapture()
 
 std::string StdCapture::GetChunk()
 {
-    if (!m_capturing) return std::string();
+    if (!m_capturing) return {};
     int bytesRead = 0;
     buf[0]        = '\0';
 
@@ -120,7 +120,7 @@ std::string StdCapture::GetChunk()
     if (bytesRead > 0) {
         buf[bytesRead] = '\0';
     }
-    return std::string(buf);
+    return {buf};
 }
 
 std::string StdCapture::GetCapture()

unittest/fortran/wrap_configuration.cpp

@@ -234,7 +234,7 @@ TEST_F(LAMMPS_configuration, style_count)
 {
     Info info(lmp);
     for (const auto &c : style_category)
-        EXPECT_EQ(f_lammps_style_count(c.c_str()), info.get_available_styles(c.c_str()).size());
+        EXPECT_EQ(f_lammps_style_count(c.c_str()), info.get_available_styles(c).size());
 };
 
 TEST_F(LAMMPS_configuration, style_name)

unittest/utils/test_lepton.cpp

@@ -129,9 +129,9 @@ TEST(LeptonCustomFunction, zbl)
  */
 
 class ExampleFunction : public Lepton::CustomFunction {
-    int getNumArguments() const { return 2; }
+    int getNumArguments() const override { return 2; }
-    double evaluate(const double *arguments) const { return 2.0 * arguments[0] * arguments[1]; }
+    double evaluate(const double *arguments) const override { return 2.0 * arguments[0] * arguments[1]; }
-    double evaluateDerivative(const double *arguments, const int *derivOrder) const
+    double evaluateDerivative(const double *arguments, const int *derivOrder) const override
     {
         if (derivOrder[0] == 1) {
             if (derivOrder[1] == 0)
@@ -142,7 +142,7 @@ class ExampleFunction : public Lepton::CustomFunction {
         if (derivOrder[1] == 1 && derivOrder[0] == 0) return 2.0 * arguments[0];
         return 0.0;
     }
-    Lepton::CustomFunction *clone() const { return new ExampleFunction(); }
+    Lepton::CustomFunction *clone() const override { return new ExampleFunction(); }
 };
 
 /**