add labelmap command

src/input.cpp

@@ -29,6 +29,7 @@
 #include "group.h"
 #include "improper.h"
 #include "kspace.h"
+#include "label_map.h"
 #include "memory.h"
 #include "min.h"
 #include "modify.h"
@@ -738,6 +739,7 @@ int Input::execute_command()
   else if (!strcmp(command,"improper_style")) improper_style();
   else if (!strcmp(command,"kspace_modify")) kspace_modify();
   else if (!strcmp(command,"kspace_style")) kspace_style();
+  else if (!strcmp(command,"labelmap")) labelmap();
   else if (!strcmp(command,"lattice")) lattice();
   else if (!strcmp(command,"mass")) mass();
   else if (!strcmp(command,"min_modify")) min_modify();
@@ -1552,6 +1554,14 @@ void Input::kspace_style()
   force->create_kspace(arg[0],1);
   if (force->kspace) force->kspace->settings(narg-1,&arg[1]);
 }
+/* ---------------------------------------------------------------------- */
+
+void Input::labelmap()
+{
+  if (domain->box_exist == 0)
+    error->all(FLERR,"Labelmap command before simulation box is defined");
+  atom->lmap->modify_lmap(narg,arg);
+}
 
 /* ---------------------------------------------------------------------- */
 

src/input.h

@@ -113,6 +113,7 @@ class Input : protected Pointers {
   void improper_style();
   void kspace_modify();
   void kspace_style();
+  void labelmap();
   void lattice();
   void mass();
   void min_modify();

src/label_map.cpp

@@ -80,6 +80,42 @@ void LabelMap::allocate_type_labels()
   }
 }
 
+/* ----------------------------------------------------------------------
+   labelmap command in input script
+------------------------------------------------------------------------- */
+
+void LabelMap::modify_lmap(int narg, char **arg)
+{
+  if (narg < 3 || narg % 2 == 0) error->all(FLERR,"Illegal labelmap command");
+
+  int ntypes;
+  std::vector<std::string> *labels;
+  if (!strcmp(arg[0],"atom")) {
+    ntypes = natomtypes;
+    labels = &typelabel;
+  } else if (!strcmp(arg[0],"bond")) {
+    ntypes = nbondtypes;
+    labels = &btypelabel;
+  } else if (!strcmp(arg[0],"angle")) {
+    ntypes = nangletypes;
+    labels = &atypelabel;
+  } else if (!strcmp(arg[0],"dihedral")) {
+    ntypes = ndihedraltypes;
+    labels = &dtypelabel;
+  } else if (!strcmp(arg[0],"improper")) {
+    ntypes = nimpropertypes;
+    labels = &itypelabel;
+  } else error->all(FLERR,"Illegal labelmap command");
+
+  int itype;
+  int iarg = 1;
+  while (iarg < narg) {
+    itype = utils::inumeric(FLERR,arg[iarg++],false,lmp);
+    if (itype > ntypes) error->all(FLERR,"Topology type exceeds system topology type");
+    (*labels)[itype-1] = arg[iarg++];
+  }
+}
+
 /* ----------------------------------------------------------------------
    copy another map (lmap2) into this one
    if label already exists, leave in place

src/label_map.h

@@ -42,6 +42,7 @@ class LabelMap : protected Pointers {
    ~LabelMap();
 
    void allocate_type_labels();
+   void modify_lmap(int, char **);
    void merge_lmap(class LabelMap *, int); // copy another lmap into this one
    void create_lmap2lmap(class LabelMap *, int); // index mapping between two lmaps
    int find_or_create(std::string, std::vector<std::string> &, int); // look up type or create new type

src/read_data.cpp

@@ -1971,7 +1971,6 @@ void ReadData::impropercoeffs(int which)
 void ReadData::typelabels(std::vector<std::string> &mytypelabel, int myntypes, int mode)
 {
   if (settypeflag) error->all(FLERR,"Must read Type Labels before any section involving types");
-  int n;
   char *next;
   char *buf = new char[myntypes*MAXLINE];