error messages

doc/src/Errors_messages.rst

@@ -5446,6 +5446,10 @@ Doc page with :doc:`WARNING messages <Errors_warnings>`
    Mass command must set a type from 1-N where N is the number of atom
    types.
 
+*Invalid type label in variable formula*
+   Argument of a labelmap function must be a valid type label that has
+   been assigned to a numeric type.
+
 *Invalid use of library file() function*
    This function is called through the library interface.  This
    error should not occur.  Contact the developers if it does.
@@ -5578,9 +5582,18 @@ Doc page with :doc:`WARNING messages <Errors_warnings>`
 *LJ6 off not supported in pair_style buck/long/coul/long*
    Self-explanatory.
 
+*Label map is incomplete: all types must be assigned a unique type label*
+   For a given type-kind (atom types, bond types, etc.) to be written to
+   the data file, all associated types must be assigned a type label, and
+   each type label can be assigned to only one numeric type.
+
 *Label wasn't found in input script*
    Self-explanatory.
 
+*Labelmap command before simulation box is defined*
+   The labelmap command cannot be used before a read_data,
+   read_restart, or create_box command.
+
 *Lattice orient vectors are not orthogonal*
    The three specified lattice orientation vectors must be mutually
    orthogonal.
@@ -7860,6 +7873,10 @@ keyword to allow for additional bonds to be formed
    Number of local atoms times number of columns must fit in a 32-bit
    integer for dump.
 
+*Topology type exceeds system topology type*
+   The number of bond, angle, etc types exceeds the system setting. See
+   the create_box or read_data command for how to specify these values.
+
 *Tree structure in joint connections*
    Fix poems cannot (yet) work with coupled bodies whose joints connect
    the bodies in a tree structure.
@@ -7884,6 +7901,13 @@ keyword to allow for additional bonds to be formed
 *Two groups cannot be the same in fix spring couple*
    Self-explanatory.
 
+*Type label already exists: type labels must be unique*
+   For a given type-kind (atom types, bond types, etc.), a given type
+   label can be assigned to only one numeric type.
+
+*Type labels cannot start with a number*
+   Self-explanatory.
+
 *Unable to initialize accelerator for use*
    There was a problem initializing an accelerator for the gpu package
 

doc/src/Howto_type_labels.rst

@@ -19,10 +19,10 @@ of other commands below which can use label types in interesting ways.
 
 A collection of type labels for all type-kinds (atom types, bond
 types, etc.) is stored as a "label map" which is simply a list of
-numeric types and associated type labels.  Within a map, each type
+numeric types and associated type labels.  Within a type-kind, each
-label must be unique.  It can be assigned to only one numeric type.
+type label must be unique.  It can be assigned to only one numeric
-To read and write the default type labels to data files for a given
+type. To read and write the default type labels to data files for a
-type-kind, all associated numeric types need have a type label
+given type-kind, all associated numeric types need have a type label
 assigned.
 
 There can be multiple label maps defined.  There is a default label
@@ -45,19 +45,19 @@ a C-H bond with a type label "[C][H]".
 
 There are two ways to define label maps.  One is via the
 :doc:`labelmap <labelmap>` command, which has an optional *mapID*
-keyword to allow creation of type labels in either a default map or an
+keyword to allow creation of type labels in either the default map or
-additional map with a mapID.  The other is via the :doc:`read_data
+an additional map with a mapID.  The other is via the :doc:`read_data
 <read_data>` command.  A data file can have sections such as Atom Type
 Labels, Bond Type Labels, etc, which associate type labels with
 numeric types.  Only the default label map can be defined in this
 manner.
 
 If defined, the default label map can be written out to data files by
-the :doc:`write_data <write_data>` command.  They are also written to
+the :doc:`write_data <write_data>` command.  This  map is also written
-and read from restart files, by the :doc:`write_restart <write_restart>`
+to and read from restart files, by the :doc:`write_restart
-and :doc:`read_restart <read_restart>` commands. Label maps with
+<write_restart>` and :doc:`read_restart <read_restart>` commands.
-mapIDs cannot be written to either data or restart files by these
+Label maps with mapIDs cannot be written to either data or restart
-commands.
+files by these commands.
 
 ----------
 
@@ -135,12 +135,12 @@ using wildcards to further increase the portability of reaction
 templates, as well as automatically inferring the types of newly
 created bond, angle, etc. interactions.
 
-LAMMPS label types will be used in a planned extension of OpenKIM to
+LAMMPS type labels will be used in a planned extension of OpenKIM to
 support bonded force fields (FFs) (such as CHARMM, AMBER, IFF, etc.).
 Users will be able to use a bonded FF, packaged as an OpenKIM
-Simulator Model (SM), using the `kim init` command. The SM will
+Simulator Model (SM), using the `kim init` command.  The SM will
 include all required interaction parameters (pair, bond, angle,
-dihedral, improper) defined in terms of the standard atom type labels
+dihedral, improper) defined in terms of the standard atom types for
-for that FF. Molecular configurations can then be defined within a
+that FF.  Molecular configurations can then be specified within a
-LAMMPS script or read in from a data file by defining the mapping from
+LAMMPS script or read in from a data file by using type labels that
-standard LAMMPS integer atom type integers to the new label types.
+match the atom types for that FF.

src/input.h

@@ -329,6 +329,11 @@ E: KSpace style has not yet been set
 
 Cannot use kspace_modify command until a kspace style is set.
 
+E: Labelmap command before simulation box is defined
+
+The labelmap command cannot be used before a read_data, read_restart,
+or create_box command.
+
 E: Mass command before simulation box is defined
 
 The mass command cannot be used before a read_data, read_restart, or

src/label_map.cpp

@@ -107,7 +107,7 @@ void LabelMap::modify_lmap(int narg, char **arg)
     if (isdigit(slabel[0]))
       error->all(FLERR,"Type labels cannot start with a number");
     if (search(slabel,(*labels_map)) != -1)
-      error->all(FLERR,"Type label already exists: types labels must be unique");
+      error->all(FLERR,"Type label already exists: type labels must be unique");
     std::string &str = (*labels)[itype-1];
     if (!str.empty()) (*labels_map).erase(str);
     str = slabel;

src/label_map.h

@@ -79,4 +79,13 @@ E: Topology type exceeds system topology type
 The number of bond, angle, etc types exceeds the system setting. See
 the create_box or read_data command for how to specify these values.
 
+E: Type label already exists: type labels must be unique
+
+For a given type-kind (atom types, bond types, etc.), a given type
+label can be assigned to only one numeric type.
+
+E: Type labels cannot start with a number
+
+Self-explanatory.
+
 */

src/read_data.cpp

@@ -1305,8 +1305,8 @@ void ReadData::atoms()
     eof = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer,me,world);
     if (eof) error->all(FLERR,"Unexpected end of data file");
     if (tlabelflag && !lmap->is_complete(Atom::ATOM))
-      error->all(FLERR,"Label map is incomplete. "
+      error->all(FLERR,"Label map is incomplete: "
-                 "All types must be assigned a unique type label.");
+                 "all types must be assigned a unique type label");
     atom->data_atoms(nchunk,buffer,id_offset,mol_offset,toffset,
                      shiftflag,shift,tlabelflag,lmap->lmap2lmap.atom);
     nread += nchunk;
@@ -1423,8 +1423,8 @@ void ReadData::bonds(int firstpass)
     eof = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer,me,world);
     if (eof) error->all(FLERR,"Unexpected end of data file");
     if (blabelflag && !lmap->is_complete(Atom::BOND))
-      error->all(FLERR,"Label map is incomplete. "
+      error->all(FLERR,"Label map is incomplete: "
-                 "All types must be assigned a unique type label.");
+                 "all types must be assigned a unique type label");
     atom->data_bonds(nchunk,buffer,count,id_offset,boffset,
                      blabelflag,lmap->lmap2lmap.bond);
     nread += nchunk;
@@ -1501,8 +1501,8 @@ void ReadData::angles(int firstpass)
     eof = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer,me,world);
     if (eof) error->all(FLERR,"Unexpected end of data file");
     if (alabelflag && !lmap->is_complete(Atom::ANGLE))
-      error->all(FLERR,"Label map is incomplete. "
+      error->all(FLERR,"Label map is incomplete: "
-                 "All types must be assigned a unique type label.");
+                 "all types must be assigned a unique type label");
     atom->data_angles(nchunk,buffer,count,id_offset,aoffset,
                       alabelflag,lmap->lmap2lmap.angle);
     nread += nchunk;
@@ -1579,8 +1579,8 @@ void ReadData::dihedrals(int firstpass)
     eof = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer,me,world);
     if (eof) error->all(FLERR,"Unexpected end of data file");
     if (dlabelflag && !lmap->is_complete(Atom::DIHEDRAL))
-      error->all(FLERR,"Label map is incomplete. "
+      error->all(FLERR,"Label map is incomplete: "
-                 "All types must be assigned a unique type label.");
+                 "all types must be assigned a unique type label");
     atom->data_dihedrals(nchunk,buffer,count,id_offset,doffset,
                          dlabelflag,lmap->lmap2lmap.dihedral);
     nread += nchunk;
@@ -1657,8 +1657,8 @@ void ReadData::impropers(int firstpass)
     eof = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer,me,world);
     if (eof) error->all(FLERR,"Unexpected end of data file");
     if (ilabelflag && !lmap->is_complete(Atom::IMPROPER))
-      error->all(FLERR,"Label map is incomplete. "
+      error->all(FLERR,"Label map is incomplete: "
-                 "All types must be assigned a unique type label.");
+                 "all types must be assigned a unique type label");
     atom->data_impropers(nchunk,buffer,count,id_offset,ioffset,
                          ilabelflag,lmap->lmap2lmap.improper);
     nread += nchunk;
@@ -1854,8 +1854,8 @@ void ReadData::mass()
   int eof = utils::read_lines_from_file(fp,ntypes,MAXLINE,buf,me,world);
   if (eof) error->all(FLERR,"Unexpected end of data file");
   if (tlabelflag && !lmap->is_complete(Atom::ATOM))
-    error->all(FLERR,"Label map is incomplete. "
+    error->all(FLERR,"Label map is incomplete: "
-               "All types must be assigned a unique type label.");
+               "all types must be assigned a unique type label");
 
   char *original = buf;
   for (int i = 0; i < ntypes; i++) {
@@ -1878,8 +1878,8 @@ void ReadData::paircoeffs()
   if (eof) error->all(FLERR,"Unexpected end of data file");
 
   if (tlabelflag && !lmap->is_complete(Atom::ATOM))
-    error->all(FLERR,"Label map is incomplete. "
+    error->all(FLERR,"Label map is incomplete: "
-               "All types must be assigned a unique type label.");
+               "all types must be assigned a unique type label");
 
   char *original = buf;
   for (int i = 0; i < ntypes; i++) {
@@ -1908,8 +1908,8 @@ void ReadData::pairIJcoeffs()
   if (eof) error->all(FLERR,"Unexpected end of data file");
 
   if (tlabelflag && !lmap->is_complete(Atom::ATOM))
-    error->all(FLERR,"Label map is incomplete. "
+    error->all(FLERR,"Label map is incomplete: "
-               "All types must be assigned a unique type label.");
+               "all types must be assigned a unique type label");
 
   char *original = buf;
   for (i = 0; i < ntypes; i++)
@@ -1938,8 +1938,8 @@ void ReadData::bondcoeffs()
   if (eof) error->all(FLERR,"Unexpected end of data file");
 
   if (blabelflag && !lmap->is_complete(Atom::BOND))
-    error->all(FLERR,"Label map is incomplete. "
+    error->all(FLERR,"Label map is incomplete: "
-               "All types must be assigned a unique type label.");
+               "all types must be assigned a unique type label");
 
   char *original = buf;
   for (int i = 0; i < nbondtypes; i++) {
@@ -1967,8 +1967,8 @@ void ReadData::anglecoeffs(int which)
   if (eof) error->all(FLERR,"Unexpected end of data file");
 
   if (alabelflag && !lmap->is_complete(Atom::ANGLE))
-    error->all(FLERR,"Label map is incomplete. "
+    error->all(FLERR,"Label map is incomplete: "
-               "All types must be assigned a unique type label.");
+               "all types must be assigned a unique type label");
 
   char *original = buf;
   for (int i = 0; i < nangletypes; i++) {
@@ -2000,8 +2000,8 @@ void ReadData::dihedralcoeffs(int which)
   if (eof) error->all(FLERR,"Unexpected end of data file");
 
   if (dlabelflag && !lmap->is_complete(Atom::DIHEDRAL))
-    error->all(FLERR,"Label map is incomplete. "
+    error->all(FLERR,"Label map is incomplete: "
-               "All types must be assigned a unique type label.");
+               "all types must be assigned a unique type label");
 
   char *original = buf;
   for (int i = 0; i < ndihedraltypes; i++) {
@@ -2040,8 +2040,8 @@ void ReadData::impropercoeffs(int which)
   if (eof) error->all(FLERR,"Unexpected end of data file");
 
   if (ilabelflag && !lmap->is_complete(Atom::IMPROPER))
-    error->all(FLERR,"Label map is incomplete. "
+    error->all(FLERR,"Label map is incomplete: "
-               "All types must be assigned a unique type label.");
+               "all types must be assigned a unique type label");
 
   char *original = buf;
   for (int i = 0; i < nimpropertypes; i++) {

src/read_data.h

@@ -367,6 +367,12 @@ E: Invalid data file section: EndBondTorsion Coeffs
 
 Atom style does not allow dihedrals.
 
+E: Label map is incomplete: all types must be assigned a unique type label
+
+For a given type-kind (atom types, bond types, etc.) to be written to
+the data file, all associated types must be assigned a type label, and
+each type label can be assigned to only one numeric type.
+
 E: Must define dihedral_style before EndBondTorsion Coeffs
 
 Must use a dihedral_style command before reading a data file that

src/variable.h

@@ -223,6 +223,11 @@ E: All variables in next command must have same style
 
 UNDOCUMENTED
 
+E: Invalid type label in variable formula
+
+Argument of a labelmap function must be a valid type label that has
+been assigned to a numeric type.
+
 E: Invalid variable style with next command
 
 Variable styles {equal} and {world} cannot be used in a next