labelmap map/assign docs

doc/src/labelmap.rst

@@ -8,10 +8,16 @@ Syntax
 
 .. code-block:: LAMMPS
 
-   labelmap interaction numeric-type type-label ...
+   labelmap interaction numeric-type type-label ... keyword values
 
 * interaction = *atom* or *bond* or *angle* or *dihedral* or *improper*
 * one or more numeric-type/type-label pairs may be appended
+* keyword = *map/assign*
+
+  .. parsed-literal::
+
+       *map/assign* value = mapID
+         mapID = name of auxiliary label map
 
 Examples
 """"""""
@@ -31,9 +37,9 @@ numeric type used by LAMMPS with a character-based type can be
 helpful in a variety of situations. For example, type labels can make
 various inputs more readable and compatible with other inputs (data
 files, molecule templates, etc.), particularly if your model's force
-field uses alphanumeric atom types. Type label maps can also be
-defined by :doc:`data files <read_data>` using the relevant Type Label
-sections.
+field uses alphanumeric atom types. The default type label map can
+also be defined by :doc:`data files <read_data>` using the relevant
+Type Label sections.
 
 .. note::
 
@@ -67,6 +73,22 @@ atom type 'C' and 'H' is written as:
    bond_style harmonic
    bond_coeff [C][H] 80.0 1.2
 
+In some circumstances, it may be helpful to define extra label maps in
+addition to the default one. An auxiliary label map can be created and
+populated using the *map/assign* keyword. Type labels of auxiliary
+label maps can be referenced by prefixing the type label with the
+mapID followed by "::". For example, a type label "C" assigned to a
+label map named "Map2" can be created and referenced as follows:
+
+.. code-block:: LAMMPS
+
+   labelmap bond 1 [C][H] map/assign Map2
+   bond_coeff Map2::[C][H] 80.0 1.2
+
+Auxiliary label maps are not written to restart or data files. Due to
+the syntax for auxiliary maps, type labels cannot contain the
+substring "::". The default label map has no prefix.
+
 ----------
 
 Restrictions

doc/src/molecule.rst

@@ -175,8 +175,8 @@ These are the allowed section keywords for the body of the file.
 
 For the Types, Bonds, Angles, Dihedrals, and Impropers sections,  each
 atom, bond, etc. type can be listed either as a number (numeric type)
-or as an alphanumeric :doc:`type label <labelmap>`. Type labels must
-begin with letter, and a label map must have previously been defined
+or as an alphanumeric :doc:`type label <labelmap>`. Type labels cannot
+start with a number, and a label map must have previously been defined
 by a :doc:`labelmap <labelmap>` or :doc:`read_data <read_data>`
 command.
 

src/input.cpp

@@ -1601,7 +1601,7 @@ void Input::labelmap()
   int ilmap = 0;
   std::string mapid;
   for (int i = 1; i < narg; i++) {
-    if (strcmp(arg[i],"mapID") == 0) {
+    if (strcmp(arg[i],"map/assign") == 0) {
       mapid = arg[i+1];
       ilmap = atom->find_labelmap(mapid);
       if (ilmap == -1) ilmap = atom->add_label_map(mapid);