programming style and error message updates

src/DRUDE/compute_temp_drude.cpp

@@ -30,7 +30,7 @@ using namespace LAMMPS_NS;
 
 ComputeTempDrude::ComputeTempDrude(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg)
 {
-  if (narg != 3) error->all(FLERR, "Illegal compute temp command");
+  if (narg != 3) error->all(FLERR, "Incorrect number of arguments for compute temp/drude");
 
   vector_flag = 1;
   scalar_flag = 1;
@@ -63,11 +63,13 @@ void ComputeTempDrude::init()
 {
   // Fix drude already checks that there is only one fix drude instance
   auto &fixes = modify->get_fix_by_style("^drude$");
-  if (fixes.size() == 0) error->all(FLERR, "compute temp/drude requires fix drude");
+  if (fixes.size() == 0)
+    error->all(FLERR, Error::NOLASTLINE, "compute temp/drude requires fix drude");
   fix_drude = dynamic_cast<FixDrude *>(fixes[0]);
 
   if (!comm->ghost_velocity)
-    error->all(FLERR, "compute temp/drude requires ghost velocities. Use comm_modify vel yes");
+    error->all(FLERR, Error::NOLASTLINE,
+               "compute temp/drude requires ghost velocities. Use comm_modify vel yes");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -170,7 +172,7 @@ void ComputeTempDrude::compute_vector()
             error->one(FLERR, "Drude atom for core atom ID {} is not defined", atom->tag[i]);
           } else {
             error->one(FLERR, "Drude atom ID {} for core atom ID {} is out of range", drudeid[i],
-                     atom->tag[i]);
+                       atom->tag[i]);
           }
         }
         if (rmass) {

src/DRUDE/fix_drude.cpp

@@ -33,7 +33,9 @@ using namespace FixConst;
 FixDrude::FixDrude(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg)
 {
-  if (narg != 3 + atom->ntypes) error->all(FLERR,"Illegal fix drude command");
+  if (narg != 3 + atom->ntypes)
+    error->all(FLERR,"Incorrect number of arguments ({} instead of {}) for fix drude command",
+               narg, 3 + atom->ntypes);
 
   comm_border = 1; // drudeid
   special_alter_flag = 1;
@@ -49,7 +51,7 @@ FixDrude::FixDrude(LAMMPS *lmp, int narg, char **arg) :
       else if (arg[i][0] == 'd' || arg[i][0] == 'D' || arg[i][0] == '2')
           drudetype[i-2] = DRUDE_TYPE;
       else
-          error->all(FLERR, "Illegal fix drude command");
+        error->all(FLERR, i, "Unknown drude type {} for atom type {}", arg[i], i-2);
   }
 
   drudeid = nullptr;
@@ -82,7 +84,8 @@ FixDrude::~FixDrude()
 
 void FixDrude::init()
 {
-  if (modify->get_fix_by_style("^drude$").size() > 1) error->all(FLERR,"More than one fix drude");
+  if (modify->get_fix_by_style("^drude$").size() > 1)
+    error->all(FLERR, Error::NOLASTLINE, "More than one fix drude");
 
   if (!rebuildflag) rebuild_special();
 }
@@ -106,8 +109,7 @@ void FixDrude::build_drudeid() {
   std::vector<tagint> core_drude_vec;
   partner_set = new std::set<tagint>[nlocal]; // Temporary sets of bond partner tags
 
-  if (atom->molecular == Atom::MOLECULAR)
+  if (atom->molecular == Atom::MOLECULAR) {
-  {
     // Build list of my atoms' bond partners
     for (int i=0; i<nlocal; i++) {
       if (drudetype[type[i]] == NOPOL_TYPE) continue;
@@ -117,9 +119,7 @@ void FixDrude::build_drudeid() {
         core_drude_vec.push_back(atom->bond_atom[i][k]);
       }
     }
-  }
+  } else {
-  else
-  {
     // Template case
     class Molecule **atommols;
     atommols = atom->avec->onemols;
@@ -157,10 +157,10 @@ void FixDrude::build_drudeid() {
   // At this point each of my Drudes knows its core.
   // Send my list of Drudes to other procs and myself
   // so that each core finds its Drude.
-  comm->ring(drude_vec.size(), sizeof(tagint),
+  comm->ring(drude_vec.size(), sizeof(tagint), (char *) drude_vec.data(),
-             (char *) drude_vec.data(),
              3, ring_search_drudeid, nullptr, (void *)this, 1);
-  delete [] partner_set;
+  delete[] partner_set;
+
   // Check if all cores have a drude particle attached
   for (int i=0; i<nlocal; i++) {
     if (drudetype[type[i]] == CORE_TYPE) {
@@ -354,7 +354,8 @@ void FixDrude::rebuild_special() {
     utils::logmesg(lmp, "New max number of 1-2 to 1-4 neighbors: {} (+{})\n", nspecmax, nspecmax - nspecmax_old);
 
   if (atom->maxspecial < nspecmax)
-    error->all(FLERR, "Not enough space in special: extra/special/per/atom should be at least {}", nspecmax - nspecmax_old);
+    error->all(FLERR, Error::NOLASTLINE, "Not enough space for special neighbors list: "
+               "use extra/special/per/atom with at least a value of {}", nspecmax - nspecmax_old);
 
   // Build list of cores' special lists to communicate to ghost drude particles
   for (int i=0; i<nlocal; i++) {
@@ -519,7 +520,8 @@ void FixDrude::ring_copy_drude(int size, char *cbuf, void *ptr) {
 void FixDrude::set_arrays(int i) {
     if (drudetype[atom->type[i]] != NOPOL_TYPE) {
         if (atom->nspecial[i] == nullptr)
-          error->all(FLERR, "Polarizable atoms cannot be inserted with special lists info from the molecule template");
+          error->all(FLERR, Error::NOLASTLINE, "Polarizable atoms cannot be inserted "
+                     "with special lists info from the molecule template");
         drudeid[i] = atom->special[i][0]; // Drude partner should be at first place in the special list
     } else {
         drudeid[i] = 0;