read_data: add atomtypelabels section

type labels for atoms

src/read_data.cpp

@@ -52,7 +52,7 @@ using namespace LAMMPS_NS;
 #define MAXBODY 32         // max # of lines in one body
 
                            // customize for new sections
-#define NSECTIONS 25       // change when add to header::section_keywords
+#define NSECTIONS 26       // change when add to header::section_keywords
 
 enum{NONE,APPEND,VALUE,MERGE};
 
@@ -440,6 +440,7 @@ void ReadData::command(int narg, char **arg)
       else n = static_cast<int> (LB_FACTOR * atom->natoms / comm->nprocs);
 
       atom->allocate_type_arrays();
+      atom->allocate_type_labels();
       atom->deallocate_topology();
 
       // allocate atom arrays to N, rounded up by AtomVec->DELTA
@@ -712,6 +713,10 @@ void ReadData::command(int narg, char **arg)
         if (firstpass) impropercoeffs(1);
         else skip_lines(nimpropertypes);
 
+      } else if (strcmp(keyword,"Atom Type Labels") == 0) {
+        if (firstpass) atomtypelabels();
+        else skip_lines(ntypes);
+
       } else error->all(FLERR,fmt::format("Unknown identifier in data file: {}",
                                           keyword));
 
@@ -939,7 +944,8 @@ void ReadData::header(int firstpass)
      "Dihedral Coeffs","Improper Coeffs",
      "BondBond Coeffs","BondAngle Coeffs","MiddleBondTorsion Coeffs",
      "EndBondTorsion Coeffs","AngleTorsion Coeffs",
-     "AngleAngleTorsion Coeffs","BondBond13 Coeffs","AngleAngle Coeffs"};
+     "AngleAngleTorsion Coeffs","BondBond13 Coeffs","AngleAngle Coeffs",
+     "Atom Type Labels"};
 
   // skip 1st line of file
 
@@ -1901,6 +1907,31 @@ void ReadData::impropercoeffs(int which)
   delete [] original;
 }
 
+/* ---------------------------------------------------------------------- */
+
+void ReadData::atomtypelabels()
+{
+  int n;
+  char *next;
+  char *buf = new char[ntypes*MAXLINE];
+
+  int eof = comm->read_lines_from_file(fp,ntypes,MAXLINE,buf);
+  if (eof) error->all(FLERR,"Unexpected end of data file");
+
+  char *typelabel = new char[MAXLINE];
+  for (int i = 0; i < ntypes; i++) {
+    next = strchr(buf,'\n');
+    *next = '\0';
+    sscanf(buf,"%*d %s",typelabel);
+    n = strlen(typelabel) + 1;
+    delete [] atom->atomtypelabel[i];
+    atom->atomtypelabel[i] = new char[n];
+    strcpy(atom->atomtypelabel[i],typelabel);
+    buf = next + 1;
+  }
+  delete [] typelabel;
+}
+
 /* ----------------------------------------------------------------------
    read fix section, pass lines to fix to process
    n = index of fix