recover read_restart and read_data capability for fix property/atom

src/atom.cpp

@@ -1926,8 +1926,7 @@ int Atom::find_molecule(char *id)
    called by fixes and commands that add molecules
 ------------------------------------------------------------------------- */
 
-void Atom::add_molecule_atom(Molecule *onemol, int iatom,
+void Atom::add_molecule_atom(Molecule *onemol, int iatom, int ilocal, tagint offset)
-                             int ilocal, tagint offset)
 {
   if (onemol->qflag && q_flag) q[ilocal] = onemol->q[iatom];
   if (onemol->radiusflag && radius_flag) radius[ilocal] = onemol->radius[iatom];
@@ -1942,6 +1941,19 @@ void Atom::add_molecule_atom(Molecule *onemol, int iatom,
     onemol->avec_body->set_quat(ilocal,onemol->quat_external);
   }
 
+  // initialize custom per-atom properties to zero if present
+
+  for (int i = 0; i < nivector; ++i)
+    ivector[i][ilocal] = 0;
+  for (int i = 0; i < ndvector; ++i)
+    dvector[i][ilocal] = 0.0;
+  for (int i = 0; i < niarray; ++i)
+    for (int j = 0; j < icols[i]; ++j)
+      iarray[i][ilocal][j] = 0;
+  for (int i = 0; i < ndarray; ++i)
+    for (int j = 0; j < dcols[i]; ++j)
+      darray[i][ilocal][j] = 0.0;
+
   if (molecular != Atom::MOLECULAR) return;
 
   // add bond topology info

src/fix_property_atom.cpp

@@ -36,7 +36,6 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
 
   restart_peratom = 1;
   wd_section = 1;
-  create_attribute = 1;
 
   int iarg = 3;
   nvalue = narg - iarg;
@@ -572,29 +571,6 @@ void FixPropertyAtom::copy_arrays(int i, int j, int /*delflag*/)
   }
 }
 
-/* ----------------------------------------------------------------------
-   initialize one atom's storage values, called when atom is created
-------------------------------------------------------------------------- */
-
-void FixPropertyAtom::set_arrays(int i)
-{
-  int k, ncol;
-
-  for (int nv = 0; nv < nvalue; nv++) {
-    if (styles[nv] == IVEC)
-      atom->ivector[index[nv]][i] = 0;
-    else if (styles[nv] == DVEC)
-      atom->dvector[index[nv]][i] = 0.0;
-    else if (styles[nv] == IARRAY) {
-      ncol = cols[nv];
-      for (k = 0; k < ncol; k++) atom->iarray[index[nv]][i][k] = 0;
-    } else if (styles[nv] == DARRAY) {
-      ncol = cols[nv];
-      for (k = 0; k < ncol; k++) atom->darray[index[nv]][i][k] = 0.0;
-    }
-  }
-}
-
 /* ----------------------------------------------------------------------
    pack values for border communication at re-neighboring
 ------------------------------------------------------------------------- */

src/fix_property_atom.h

@@ -41,7 +41,6 @@ class FixPropertyAtom : public Fix {
 
   void grow_arrays(int) override;
   void copy_arrays(int, int, int) override;
-  void set_arrays(int) override;
   int pack_border(int, int *, double *) override;
   int unpack_border(int, int, double *) override;
   int pack_exchange(int, double *) override;