make double to bool/int/tagint conversions explicit

src/EXTRA-COMMAND/group2ndx.cpp

@@ -95,7 +95,7 @@ void Group2Ndx::write_group(FILE *fp, int gid)
     } else {
       utils::print(fp, "[ {} ]\n", group->names[gid]);
     }
-    width = log10((double) atom->natoms) + 2;
+    width = (int) log10((double) atom->natoms) + 2;
     cols = 80 / width;
   }
 

src/KSPACE/ewald_dipole.cpp

@@ -72,7 +72,7 @@ void EwaldDipole::init()
   dipoleflag = atom->mu?1:0;
   qsum_qsq(0); // q[i] might not be declared ?
 
-  if (dipoleflag && q2)
+  if (dipoleflag && (q2 != 0.0))
     error->all(FLERR,"Cannot (yet) use charges with Kspace style EwaldDipole");
 
   // no triclinic ewald dipole (yet)

src/KSPACE/pppm_dipole.cpp

@@ -95,7 +95,7 @@ void PPPMDipole::init()
   dipoleflag = atom->mu?1:0;
   qsum_qsq(0); // q[i] might not be declared ?
 
-  if (dipoleflag && q2)
+  if (dipoleflag && (q2 != 0.0))
     error->all(FLERR,"Cannot (yet) use charges with Kspace style PPPMDipole");
 
   triclinic_check();

src/ML-SNAP/pair_snap.cpp

@@ -399,7 +399,7 @@ void PairSNAP::coeff(int narg, char **arg)
     // ncoeffall should be (ncoeff+2)*(ncoeff+1)/2
     // so, ncoeff = floor(sqrt(2*ncoeffall))-1
 
-    ncoeff = sqrt(2.0*ncoeffall)-1;
+    ncoeff = (int) sqrt(2.0*ncoeffall) - 1;
     ncoeffq = (ncoeff*(ncoeff+1))/2;
     int ntmp = 1+ncoeff+ncoeffq;
     if (ntmp != ncoeffall) {

src/REAXFF/fix_reaxff_species.cpp

@@ -248,8 +248,8 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) :
           error->all(FLERR, iarg + 1, "Fix reaxff/species: Variable {} is not equal-style",
                      delete_Nlimit_varname);
       } else
-        delete_Nlimit = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
+        delete_Nlimit = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
-      delete_Nsteps = utils::numeric(FLERR, arg[iarg + 2], false, lmp);
+      delete_Nsteps = utils::inumeric(FLERR, arg[iarg + 2], false, lmp);
       iarg += 3;
       // position of molecules
     } else if (strcmp(arg[iarg], "position") == 0) {
@@ -956,7 +956,7 @@ void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec)
     }
     ndeletions = delete_Tcount[0] - delete_Tcount[delete_Nsteps - 1];
     if (delete_Nlimit_varid > -1)
-      delete_Nlimit = input->variable->compute_equal(delete_Nlimit_varid);
+      delete_Nlimit = (int) input->variable->compute_equal(delete_Nlimit_varid);
     headroom = MAX(0, delete_Nlimit - ndeletions);
     if (headroom == 0) {
       for (i = delete_Nsteps - 1; i > 0; i--) delete_Tcount[i] = delete_Tcount[i - 1];
@@ -1117,11 +1117,11 @@ void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec)
     } else {
       int writeflag = 0;
       for (i = 0; i < ndelspec; i++)
-        if (deletecount[i]) writeflag = 1;
+        if (deletecount[i] != 0.0) writeflag = 1;
 
       if (writeflag) {
         utils::print(fdel, "{}", update->ntimestep);
-        for (i = 0; i < ndelspec; i++) { fprintf(fdel, "\t%g", deletecount[i]); }
+        for (i = 0; i < ndelspec; i++) fprintf(fdel, "\t%g", deletecount[i]);
         fprintf(fdel, "\n");
         fflush(fdel);
       }

src/REPLICA/hyper.cpp

@@ -254,8 +254,8 @@ void Hyper::command(int narg, char **arg)
 
   if (hyperenable) {
     t_hyper = fix_hyper->query(1);
-    nevent_running = fix_hyper->query(2);
+    nevent_running = (int) fix_hyper->query(2);
-    nevent_atoms_running = fix_hyper->query(3);
+    nevent_atoms_running = (int) fix_hyper->query(3);
     avebonds = fix_hyper->query(4);
     maxdrift = fix_hyper->query(5);
     maxbondlen = fix_hyper->query(6);

src/RIGID/fix_shake.cpp

@@ -2729,7 +2729,7 @@ void FixShake::stats()
   // print stats only for non-zero counts
 
   if (comm->me == 0) {
-    const int width = log10((double)(MAX(MAX(1,nb),na)))+2;
+    const int width = (int) log10((double)(MAX(MAX(1,nb),na))) + 2;
     auto mesg = fmt::format("{} stats (type/ave/delta/count) on step {}\n",
                             utils::uppercase(style), update->ntimestep);
     for (int i = 1; i < nb; i++) {

src/UEF/uef_utils.cpp

@@ -91,10 +91,10 @@ UEFBox::UEFBox()
   mul_m2(l0t,t2i);
   for (int k=0; k<3; ++k)
     for (int j=0; j<3; ++j) {
-      a1[k][j] = round(t1[k][j]);
+      a1[k][j] = (int)round(t1[k][j]);
-      a1i[k][j] = round(t1i[k][j]);
+      a1i[k][j] = (int)round(t1i[k][j]);
-      a2[k][j] = round(t2[k][j]);
+      a2[k][j] = (int)round(t2[k][j]);
-      a2i[k][j] = round(t2i[k][j]);
+      a2i[k][j] = (int)round(t2i[k][j]);
     }
 
   // winv used to transform between
@@ -173,8 +173,8 @@ bool UEFBox::reduce()
   // determine how many times to apply the automorphisms and find new theta
   // values
 
-  int f1 = round(theta[0]);
+  int f1 = (int)round(theta[0]);
-  int f2 = round(theta[1]);
+  int f2 = (int)round(theta[1]);
   theta[0] -= f1;
   theta[1] -= f2;
 
@@ -351,8 +351,8 @@ void red3(double b[3][3], int r[3][3], int ri[3][3])
   double min = col_prod(b,2,2);
   int x1v[2];
   int x2v[2];
-  x1v[0] = floor(y1); x1v[1] = x1v[0]+1;
+  x1v[0] = (int) floor(y1); x1v[1] = x1v[0]+1;
-  x2v[0] = floor(y2); x2v[1] = x2v[0]+1;
+  x2v[0] = (int) floor(y2); x2v[1] = x2v[0]+1;
   for (int k=0;k<2;k++)
     for (int j=0;j<2;j++) {
       double a[3];

src/fix_box_relax.cpp

@@ -371,7 +371,7 @@ void FixBoxRelax::init()
   // detect if any rigid fixes exist so rigid bodies move when box is remapped
 
   rfix.clear();
-  for (auto &ifix : modify->get_fix_list())
+  for (const auto &ifix : modify->get_fix_list())
     if (ifix->rigid_flag) rfix.push_back(ifix);
 
   // initial box dimensions
@@ -911,7 +911,7 @@ void FixBoxRelax::compute_press_target()
   p_hydro = 0.0;
   for (int i = 0; i < 3; i++)
     if (p_flag[i]) p_hydro += p_target[i];
-  if (pflagsum) p_hydro /= pflagsum;
+  if (pflagsum != 0.0) p_hydro /= pflagsum;
 
   for (int i = 0; i < 3; i++) {
     if (p_flag[i] && fabs(p_hydro - p_target[i]) > 1.0e-6) deviatoric_flag = 1;

src/fix_spring_chunk.cpp

@@ -181,7 +181,7 @@ void FixSpringChunk::post_force(int /*vflag*/)
     r = sqrt(dx*dx + dy*dy + dz*dz);
     r = MAX(r,SMALL);
 
-    if (masstotal[m]) {
+    if (masstotal[m] != 0.0) {
       fcom[m][0] = k_spring*dx/r / masstotal[m];
       fcom[m][1] = k_spring*dy/r / masstotal[m];
       fcom[m][2] = k_spring*dz/r / masstotal[m];

src/set.cpp

@@ -1837,7 +1837,7 @@ void Set::invoke_mol(Action *action)
     if (!select[i]) continue;
 
     if (varflag) {
-      molID = vec1[i];
+      molID = (tagint)vec1[i];
       if (molID < 0) error->one(FLERR,"Invalid molecule ID in set command");
     }