nolabel for write_data

also bug fixes

doc/src/labelmap.rst

@@ -46,7 +46,8 @@ Type Label sections.
    If substituting numeric types with type labels is currently
    supported by a given command, this feature will be mentioned on
    that command's doc page. Or, for input script commands, type labels
-   can be processed using :doc:`variable <variable>` syntax.
+   can be processed using :doc:`variable <variable>` syntax using
+   labelmap functions.
 
 .. note::
 

doc/src/variable.rst

@@ -911,8 +911,9 @@ Labelmap functions convert type labels into numeric types, using label
 maps created by the :doc:`labelmap <labelmap>` or :doc:`read_data <read_data>`
 commands.  Their argument must be a valid type label, and they return
 the corresponding integer numeric type.  The argument for the *label()*\ ,
-*blabel()*\ , *alabel()*\ , *dlabel()*\ , and *ilabel()*\ , must be
-an atom, bond, angle, dihedral, or improper type label, respectively.
+*blabel()*\ , *alabel()*\ , *dlabel()*\ , and *ilabel()* functions,
+must be an atom, bond, angle, dihedral, or improper type label,
+respectively.
 
 ----------
 

doc/src/write_data.rst

@@ -12,12 +12,13 @@ Syntax
 
 * file = name of data file to write out
 * zero or more keyword/value pairs may be appended
-* keyword = *pair* or *nocoeff*
+* keyword = *pair* or *nocoeff* or *nofix* or *nolabelmap*
 
   .. parsed-literal::
 
        *nocoeff* = do not write out force field info
        *nofix* = do not write out extra sections read by fixes
+       *nolabelmap* = do not write out the default label map
        *pair* value = *ii* or *ij*
          *ii* = write one line of pair coefficient info per atom type
          *ij* = write one line of pair coefficient info per IJ atom type pair
@@ -105,6 +106,10 @@ should be written to the data file (see the *fix* option of the
 option excludes sections for user-created per-atom properties
 from :doc:`fix property/atom <fix_property_atom>`.
 
+The *nolabelmap* keyword requests that the default label map should
+not be written to the data file (see the Type Label sections of
+:doc:`read_data <read_data>` command for details).
+
 The *pair* keyword lets you specify in what format the pair
 coefficient information is written into the data file.  If the value
 is specified as *ii*\ , then one line per atom type is written, to

src/input.cpp

@@ -1616,7 +1616,7 @@ void Input::labelmap()
       ilmap = atom->find_labelmap(mapid);
       if (ilmap == -1) ilmap = atom->add_label_map(mapid);
       if (narg > i+2) error->all(FLERR,"Illegal labelmap command");
-      narg = i - 2;
+      narg = narg - 2;
       break;
     }
     i++;

src/label_map.cpp

@@ -106,7 +106,7 @@ void LabelMap::modify_lmap(int narg, char **arg)
     itype = utils::inumeric(FLERR,arg[iarg++],false,lmp);
     charlabel = arg[iarg++];
     if (itype > ntypes) error->all(FLERR,"Topology type exceeds system topology type");
-    if (isdigit(charlabel[0])) error->all(FLERR,"Type labels must begin with a letter");
+    if (isdigit(charlabel[0])) error->all(FLERR,"Type labels cannot start with a number");
     (*labels)[itype-1] = charlabel;
   }
 }

src/read_data.cpp

@@ -1984,7 +1984,7 @@ void ReadData::typelabels(std::vector<std::string> &mytypelabel, int myntypes, i
     next = strchr(buf,'\n');
     *next = '\0';
     sscanf(buf,"%*d %s",typelabel);
-    if (!isalpha(typelabel[0])) error->all(FLERR,"Type labels must begin with a letter");
+    if (isdigit(typelabel[0])) error->all(FLERR,"Type labels cannot start with a number");
     mytypelabel[i] = typelabel;
     buf = next + 1;
   }

src/write_data.cpp

@@ -72,6 +72,7 @@ void WriteData::command(int narg, char **arg)
   pairflag = II;
   coeffflag = 1;
   fixflag = 1;
+  lmapflag = 1;
   int noinit = 0;
 
   int iarg = 1;
@@ -91,6 +92,9 @@ void WriteData::command(int narg, char **arg)
     } else if (strcmp(arg[iarg],"nofix") == 0) {
       fixflag = 0;
       iarg++;
+    } else if (strcmp(arg[iarg],"nolabelmap") == 0) {
+      lmapflag = 0;
+      iarg++;
     } else error->all(FLERR,"Illegal write_data command");
   }
 
@@ -186,7 +190,7 @@ void WriteData::write(const std::string &file)
 
   if (me == 0) {
     header();
-    if (atom->labelmapflag) atom->lmaps[0]->write_data(fp);
+    if (lmapflag && atom->labelmapflag) atom->lmaps[0]->write_data(fp);
     type_arrays();
     if (coeffflag) force_fields();
   }

src/write_data.h

@@ -35,6 +35,7 @@ class WriteData : protected Pointers {
   int pairflag;
   int coeffflag;
   int fixflag;
+  int lmapflag;
   FILE *fp;
   bigint nbonds_local,nbonds;
   bigint nangles_local,nangles;