add support for checking consistency of atom bonus data

src/atom.cpp

@@ -58,6 +58,7 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
   natoms = 0;
   nlocal = nghost = nmax = 0;
   ntypes = 0;
+  nellipsoids = nlines = ntris = nbodies = 0;
   nbondtypes = nangletypes = ndihedraltypes = nimpropertypes = 0;
   nbonds = nangles = ndihedrals = nimpropers = 0;
 
@@ -738,6 +739,45 @@ int Atom::tag_consecutive()
   return 1;
 }
 
+/* ----------------------------------------------------------------------
+   check that bonus data settings are valid
+   error if number of atoms with ellipsoid/line/tri/body flags
+   are consistent with global setting.
+------------------------------------------------------------------------- */
+
+void Atom::bonus_check()
+{
+  bigint local_ellipsoids = 0, local_lines = 0, local_tris = 0;
+  bigint local_bodies = 0, num_global;
+
+  for (int i = 0; i < nlocal; ++i) {
+    if (ellipsoid && (ellipsoid[i] >=0)) ++local_ellipsoids;
+    if (line && (line[i] >=0)) ++local_lines;
+    if (tri && (tri[i] >=0)) ++local_tris;
+    if (body && (body[i] >=0)) ++local_bodies;
+  }
+
+  MPI_Allreduce(&local_ellipsoids,&num_global,1,MPI_LMP_BIGINT,MPI_MIN,world);
+  if (nellipsoids != num_global)
+    error->all(FLERR,"Inconsistent 'ellipsoids' header value and number of "
+               "atoms with enabled ellipsoid flags");
+
+  MPI_Allreduce(&local_lines,&num_global,1,MPI_LMP_BIGINT,MPI_MIN,world);
+  if (nlines != num_global)
+    error->all(FLERR,"Inconsistent 'lines' header value and number of "
+               "atoms with enabled line flags");
+
+  MPI_Allreduce(&local_tris,&num_global,1,MPI_LMP_BIGINT,MPI_MIN,world);
+  if (ntris != num_global)
+    error->all(FLERR,"Inconsistent 'tris' header value and number of "
+               "atoms with enabled tri flags");
+
+  MPI_Allreduce(&local_bodies,&num_global,1,MPI_LMP_BIGINT,MPI_MIN,world);
+  if (nbodies != num_global)
+    error->all(FLERR,"Inconsistent 'bodies' header value and number of "
+               "atoms with enabled body flags");
+}
+
 /* ----------------------------------------------------------------------
    count and return words in a single line
    make copy of line before using strtok so as not to change line

src/atom.h

@@ -34,6 +34,10 @@ class Atom : protected Pointers {
   int tag_enable;               // 0/1 if atom ID tags are defined
   int molecular;                // 0 = atomic, 1 = standard molecular system,
                                 // 2 = molecule template system
+  bigint nellipsoids;           // number of ellipsoids
+  bigint nlines;                // number of lines
+  bigint ntris;                 // number of triangles
+  bigint nbodies;               // number of bodies
 
   bigint nbonds,nangles,ndihedrals,nimpropers;
   int ntypes,nbondtypes,nangletypes,ndihedraltypes,nimpropertypes;
@@ -233,6 +237,8 @@ class Atom : protected Pointers {
   void tag_extend();
   int tag_consecutive();
 
+  void bonus_check();
+
   int parse_data(const char *);
   int count_words(const char *);
   int count_words(const char *, char *);