log labelmap reading from data file and improve error messages

src/atom.cpp

@@ -1066,11 +1066,11 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
       break;
     }
   }
-  *next = '\n';
 
   if ((nwords != avec->size_data_atom) && (nwords != avec->size_data_atom + 3))
-    error->all(FLERR,"Incorrect atom format in {}: {}", location, utils::trim(buf));
+    error->all(FLERR,"Incorrect format in {}: {}", location, utils::trim(buf));
 
+  *next = '\n';
   // set bounds for my proc
   // if periodic and I am lo/hi proc, adjust bounds by EPSILON
   // insures all data atoms will be owned even with round-off
@@ -1149,7 +1149,7 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
       // skip over empty or comment lines
     } else if ((nvalues < nwords) ||
                ((nvalues > nwords) && (!utils::strmatch(values[nwords],"^#")))) {
-      error->all(FLERR, "Incorrect atom format in {}: {}", location, utils::trim(buf));
+      error->all(FLERR, "Incorrect format in {}: {}", location, utils::trim(buf));
     } else {
       int imx = 0, imy = 0, imz = 0;
       if (imageflag) {

src/create_box.cpp

@@ -108,46 +108,50 @@ void CreateBox::command(int narg, char **arg)
   while (iarg < narg) {
     if (strcmp(arg[iarg], "bond/types") == 0) {
       if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box bond/type", error);
-      if (!atom->avec->bonds_allow) error->all(FLERR, "No bonds allowed with this atom style");
+      if (!atom->avec->bonds_allow)
+        error->all(FLERR, "No bonds allowed with atom style {}", atom->get_style());
       atom->nbondtypes = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "angle/types") == 0) {
       if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box angle/types", error);
-      if (!atom->avec->angles_allow) error->all(FLERR, "No angles allowed with this atom style");
+      if (!atom->avec->angles_allow)
+        error->all(FLERR, "No angles allowed with atom style {}", atom->get_style());
       atom->nangletypes = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "dihedral/types") == 0) {
       if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box dihedral/types", error);
       if (!atom->avec->dihedrals_allow)
-        error->all(FLERR, "No dihedrals allowed with this atom style");
+        error->all(FLERR, "No dihedrals allowed with atom style {}", atom->get_style());
       atom->ndihedraltypes = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "improper/types") == 0) {
       if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box improper/types", error);
       if (!atom->avec->impropers_allow)
-        error->all(FLERR, "No impropers allowed with this atom style");
+        error->all(FLERR, "No impropers allowed with atom style {}", atom->get_style());
       atom->nimpropertypes = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "extra/bond/per/atom") == 0) {
       if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box extra/bond/per/atom", error);
-      if (!atom->avec->bonds_allow) error->all(FLERR, "No bonds allowed with this atom style");
+      if (!atom->avec->bonds_allow)
+        error->all(FLERR, "No bonds allowed with atom style {}", atom->get_style());
       atom->bond_per_atom = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "extra/angle/per/atom") == 0) {
       if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box extra/angle/per/atom", error);
-      if (!atom->avec->angles_allow) error->all(FLERR, "No angles allowed with this atom style");
+      if (!atom->avec->angles_allow)
+        error->all(FLERR, "No angles allowed with atom style {}", atom->get_style());
       atom->angle_per_atom = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "extra/dihedral/per/atom") == 0) {
       if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box extra/dihedral/per/atom", error);
       if (!atom->avec->dihedrals_allow)
-        error->all(FLERR, "No dihedrals allowed with this atom style");
+        error->all(FLERR, "No dihedrals allowed with atom style {}", atom->get_style());
       atom->dihedral_per_atom = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "extra/improper/per/atom") == 0) {
       if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box extra/improper/per/atom", error);
       if (!atom->avec->impropers_allow)
-        error->all(FLERR, "No impropers allowed with this atom style");
+        error->all(FLERR, "No impropers allowed with atom style {}", atom->get_style());
       atom->improper_per_atom = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "extra/special/per/atom") == 0) {

src/read_data.cpp

@@ -906,13 +906,23 @@ void ReadData::command(int narg, char **arg)
     // at end of 1st pass, error check for required sections
     // customize for new sections
 
-    if ((nbonds && !bondflag) || (nangles && !angleflag) || (ndihedrals && !dihedralflag) ||
+    if (nbonds && !bondflag)
-        (nimpropers && !improperflag))
+      error->one(FLERR, "Bonds section for {} bonds not found", nbonds);
-      error->one(FLERR, "A required molecular topology section not found in data file");
+    if (nangles && !angleflag)
+      error->one(FLERR, "Angles section for {} angles not found", nangles);
+    if (ndihedrals && !dihedralflag)
+      error->one(FLERR, "Dihedrals section for {} dihedrals not found", ndihedrals);
+    if (nimpropers && !improperflag)
+      error->one(FLERR, "Impropers section for {} impropers not found", nimpropers);
 
-    if ((nellipsoids && !ellipsoidflag) || (nlines && !lineflag) || (ntris && !triflag) ||
+    if (nellipsoids && !ellipsoidflag)
-        (nbodies && !bodyflag))
+      error->one(FLERR, "Ellipsoids section for {} ellipsoids not found", nellipsoids);
-      error->one(FLERR, "Required bonus data not found in data file");
+    if (nlines && !lineflag)
+      error->one(FLERR, "Lines section for {} lines not found", nlines);
+    if (ntris && !triflag)
+      error->one(FLERR, "Triangles section for {} triangles not found", ntris);
+    if (nbodies && !bodyflag)
+      error->one(FLERR, "Bodies section for {} bodies not found", nbodies);
 
     // break out of loop if no molecular topology in file
     // else make 2nd pass
@@ -2124,6 +2134,8 @@ void ReadData::typelabels(int mode)
   int lntypes = 0;
   std::vector<std::string> *labels;
   std::unordered_map<std::string, int> *labels_map;
+  if (me == 0)
+    utils::logmesg(lmp, "  reading {} labelmap ...\n", utils::lowercase(labeltypes[mode]));
 
   switch (mode) {
     case Atom::ATOM: