refactor to use read_data local lmap

also add errors to enforce order of read_data sections

doc/src/Errors_messages.rst

@@ -5860,6 +5860,12 @@ Doc page with :doc:`WARNING messages <Errors_warnings>`
 *Must not have multiple fixes change box parameter ...*
    Self-explanatory.
 
+*Must read Angle Type Labels before Angles*
+   An Angle Type Labels section of a data file must come before the Angles section.
+
+*Must read Atom Type Labels before Atoms*
+   An Atom Type Labels section of a data file must come before the Atoms section.
+
 *Must read Atoms before Angles*
    The Atoms section of a data file must come before an Angles section.
 
@@ -5890,6 +5896,15 @@ Doc page with :doc:`WARNING messages <Errors_warnings>`
    The Atoms section of a data file must come before a Velocities
    section.
 
+*Must read Bond Type Labels before Bonds*
+   A Bond Type Labels section of a data file must come before the Bonds section.
+
+*Must read Dihedral Type Labels before Dihedrals*
+   An Dihedral Type Labels section of a data file must come before the Dihedrals section.
+
+*Must read Improper Type Labels before Impropers*
+   An Improper Type Labels section of a data file must come before the Impropers section.
+
 *Must re-specify non-restarted pair style (xxx) after read_restart*
    For pair styles, that do not store their settings in a restart file,
    it must be defined with a new 'pair_style' command after read_restart.

src/label_map.cpp

@@ -78,6 +78,43 @@ void LabelMap::allocate_type_labels()
   }
 }
 
+/* ----------------------------------------------------------------------
+   copy lmap1 to lmap2
+------------------------------------------------------------------------- */
+
+void LabelMap::copy_lmap(LabelMap *lmap1, LabelMap *lmap2)
+{
+  int ncopy;
+
+  ncopy = min(lmap1->natomtypes, lmap2->natomtypes);
+  for (int i = 0; i < ncopy; i++)
+    lmap2->typelabel[i] = lmap1->typelabel[i];
+
+  if (force->bond) {
+    ncopy = min(lmap1->nbondtypes, lmap2->nbondtypes);
+    for (int i = 0; i < ncopy; i++)
+      lmap1->btypelabel[i] = lmap2->btypelabel[i];
+  }
+
+  if (force->angle) {
+    ncopy = min(lmap1->nangletypes, lmap2->nangletypes);
+    for (int i = 0; i < ncopy; i++)
+      lmap1->atypelabel[i] = lmap2->atypelabel[i];
+  }
+
+  if (force->dihedral) {
+    ncopy = min(lmap1->ndihedraltypes, lmap2->ndihedraltypes);
+    for (int i = 0; i < ncopy; i++)
+      lmap1->dtypelabel[i] = lmap2->dtypelabel[i];
+  }
+
+  if (force->improper) {
+    ncopy = min(lmap1->nimpropertypes, lmap2->nimpropertypes);
+    for (int i = 0; i < ncopy; i++)
+      lmap1->itypelabel[i] = lmap2->itypelabel[i];
+  }
+}
+
 /* ----------------------------------------------------------------------
    find integer type given a type label
    return -1 if type not yet defined

src/label_map.h

@@ -29,6 +29,7 @@ class LabelMap : protected Pointers {
    ~LabelMap();
 
    void allocate_type_labels();
+   void copy_lmap(class LabelMap *, class LabelMap *);
    int find_type(char *, char **, int);
 
  protected:

src/read_data.cpp

@@ -490,6 +490,18 @@ void ReadData::command(int narg, char **arg)
       domain->set_local_box();
     }
 
+    // allocate space for type label map
+
+    if (firstpass) {
+      lmap = new LabelMap(lmp);
+      lmap->natomtypes = ntypes;
+      lmap->nbondtypes = nbondtypes;
+      lmap->nangletypes = nangletypes;
+      lmap->ndihedraltypes = ndihedraltypes;
+      lmap->nimpropertypes = nimpropertypes;
+      lmap->allocate_type_labels();
+    }
+
     // customize for new sections
     // read rest of file in free format
 
@@ -715,28 +727,47 @@ void ReadData::command(int narg, char **arg)
         else skip_lines(nimpropertypes);
 
       } else if (strcmp(keyword,"Atom Type Labels") == 0) {
-        if (firstpass) typelabels(atom->lmap->typelabel,ntypes);
-        else skip_lines(ntypes);
+        if (firstpass) {
+          if (atomflag == 1)
+            error->all(FLERR,"Must read Atom Type Labels before Atoms");
+          typelabels(lmap->typelabel,ntypes);
+        } else skip_lines(ntypes);
 
       } else if (strcmp(keyword,"Bond Type Labels") == 0) {
-        if (nbondtypes)
-          if (firstpass) typelabels(atom->lmap->btypelabel,nbondtypes);
-          else skip_lines(nbondtypes);
+        if (nbondtypes) {
+          if (firstpass) {
+            if (bondflag == 1)
+              error->all(FLERR,"Must read Bond Type Labels before Bonds");
+            typelabels(lmap->btypelabel,nbondtypes);
+          } else skip_lines(nbondtypes);
+        }
 
       } else if (strcmp(keyword,"Angle Type Labels") == 0) {
-        if (nangletypes)
-          if (firstpass) typelabels(atom->lmap->atypelabel,nangletypes);
-          else skip_lines(nangletypes);
+        if (nangletypes) {
+          if (firstpass) {
+            if (angleflag == 1)
+              error->all(FLERR,"Must read Angle Type Labels before Angles");
+            typelabels(lmap->atypelabel,nangletypes);
+          } else skip_lines(nangletypes);
+        }
 
       } else if (strcmp(keyword,"Dihedral Type Labels") == 0) {
-        if (ndihedraltypes)
-          if (firstpass) typelabels(atom->lmap->dtypelabel,ndihedraltypes);
-          else skip_lines(ndihedraltypes);
+        if (ndihedraltypes) {
+          if (firstpass) {
+            if (dihedralflag == 1)
+              error->all(FLERR,"Must read Dihedral Type Labels before Dihedrals");
+            typelabels(lmap->dtypelabel,ndihedraltypes);
+          } else skip_lines(ndihedraltypes);
+        }
 
       } else if (strcmp(keyword,"Improper Type Labels") == 0) {
-        if (nimpropertypes)
-          if (firstpass) typelabels(atom->lmap->itypelabel,nimpropertypes);
-          else skip_lines(nimpropertypes);
+        if (nimpropertypes) {
+          if (firstpass) {
+            if (improperflag == 1)
+              error->all(FLERR,"Must read Improper Type Labels before Impropers");
+            typelabels(lmap->itypelabel,nimpropertypes);
+          } else skip_lines(nimpropertypes);
+        }
 
       } else error->all(FLERR,fmt::format("Unknown identifier in data file: {}",
                                           keyword));
@@ -1949,6 +1980,15 @@ void ReadData::typelabels(std::vector<std::string> &mytypelabel, int myntypes)
     buf = next + 1;
   }
   delete [] typelabel;
+
+  // if first data file, assign this label map to atom class
+  // else, determine mapping to let labels override numeric types
+
+  if (addflag == NONE) {
+    lmap->copy_lmap(lmap,atom->lmap);
+  } else {
+    ; // get lmap2lmap mapping. ...in progress...
+  }
 }
 
 /* ----------------------------------------------------------------------

src/read_data.h

@@ -55,6 +55,10 @@ class ReadData : protected Pointers {
   bigint nbodies;
   class AtomVecBody *avec_body;
 
+  // type labels
+
+  class LabelMap *lmap;
+
   // box info
 
   double boxlo[3],boxhi[3];
@@ -398,6 +402,26 @@ E: Must define improper_style before AngleAngle Coeffs
 Must use an improper_style command before reading a data file that
 defines AngleAngle Coeffs.
 
+E: Must read Atom Type Labels before Atoms
+
+An Atom Type Labels section of a data file must come before the Atoms section.
+
+E: Must read Bond Type Labels before Bonds
+
+A Bond Type Labels section of a data file must come before the Bonds section.
+
+E: Must read Angle Type Labels before Angles
+
+An Angle Type Labels section of a data file must come before the Angles section.
+
+E: Must read Dihedral Type Labels before Dihedrals
+
+An Dihedral Type Labels section of a data file must come before the Dihedrals section.
+
+E: Must read Improper Type Labels before Impropers
+
+An Improper Type Labels section of a data file must come before the Impropers section.
+
 E: Unknown identifier in data file: %s
 
 A section of the data file cannot be read by LAMMPS.