enable write_data for atom styles with bonus data

src/atom_vec_hybrid.cpp

@@ -23,6 +23,7 @@
 using namespace LAMMPS_NS;
 
 #define NFIELDSTRINGS 12         // # of field strings
+enum{ELLIPSOID,LINE,TRIANGLE,BODY};   // also in WriteData
 
 /* ---------------------------------------------------------------------- */
 
@@ -272,77 +273,6 @@ void AtomVecHybrid::force_clear(int n, size_t nbytes)
     if (styles[k]->forceclearflag) styles[k]->force_clear(n,nbytes);
 }
 
-/* ----------------------------------------------------------------------
-   modify values for AtomVec::pack_restart() to pack
-------------------------------------------------------------------------- */
-
-void AtomVecHybrid::pack_restart_pre(int ilocal)
-{
-  for (int k = 0; k < nstyles; k++)
-    styles[k]->pack_restart_pre(ilocal);
-}
-
-/* ----------------------------------------------------------------------
-   unmodify values packed by AtomVec::pack_restart()
-------------------------------------------------------------------------- */
-
-void AtomVecHybrid::pack_restart_post(int ilocal)
-{
-  for (int k = 0; k < nstyles; k++)
-    styles[k]->pack_restart_post(ilocal);
-}
-
-/* ----------------------------------------------------------------------
-   initialize other atom quantities after AtomVec::unpack_restart()
-------------------------------------------------------------------------- */
-
-void AtomVecHybrid::unpack_restart_init(int ilocal)
-{
-  for (int k = 0; k < nstyles; k++)
-    styles[k]->unpack_restart_init(ilocal);
-}
-
-/* ----------------------------------------------------------------------
-   initialize non-zero atom quantities
-------------------------------------------------------------------------- */
-
-void AtomVecHybrid::create_atom_post(int ilocal)
-{
-  for (int k = 0; k < nstyles; k++)
-    styles[k]->create_atom_post(ilocal);
-}
-
-/* ----------------------------------------------------------------------
-   modify what AtomVec::data_atom() just unpacked
-   or initialize other atom quantities
-------------------------------------------------------------------------- */
-
-void AtomVecHybrid::data_atom_post(int ilocal)
-{
-  for (int k = 0; k < nstyles; k++)
-    styles[k]->data_atom_post(ilocal);
-}
-
-/* ----------------------------------------------------------------------
-   modify values for AtomVec::pack_data() to pack
-------------------------------------------------------------------------- */
-
-void AtomVecHybrid::pack_data_pre(int ilocal)
-{
-  for (int k = 0; k < nstyles; k++)
-    styles[k]->pack_data_pre(ilocal);
-}
-
-/* ----------------------------------------------------------------------
-   unmodify values packed by AtomVec::pack_data()
-------------------------------------------------------------------------- */
-
-void AtomVecHybrid::pack_data_post(int ilocal)
-{
-  for (int k = 0; k < nstyles; k++)
-    styles[k]->pack_data_post(ilocal);
-}
-
 /* ---------------------------------------------------------------------- */
 
 void AtomVecHybrid::copy_bonus(int i, int j, int delflag)
@@ -457,6 +387,130 @@ bigint AtomVecHybrid::memory_usage_bonus()
   return bytes;
 }
 
+/* ----------------------------------------------------------------------
+   modify values for AtomVec::pack_restart() to pack
+------------------------------------------------------------------------- */
+
+void AtomVecHybrid::pack_restart_pre(int ilocal)
+{
+  for (int k = 0; k < nstyles; k++)
+    styles[k]->pack_restart_pre(ilocal);
+}
+
+/* ----------------------------------------------------------------------
+   unmodify values packed by AtomVec::pack_restart()
+------------------------------------------------------------------------- */
+
+void AtomVecHybrid::pack_restart_post(int ilocal)
+{
+  for (int k = 0; k < nstyles; k++)
+    styles[k]->pack_restart_post(ilocal);
+}
+
+/* ----------------------------------------------------------------------
+   initialize other atom quantities after AtomVec::unpack_restart()
+------------------------------------------------------------------------- */
+
+void AtomVecHybrid::unpack_restart_init(int ilocal)
+{
+  for (int k = 0; k < nstyles; k++)
+    styles[k]->unpack_restart_init(ilocal);
+}
+
+/* ----------------------------------------------------------------------
+   initialize non-zero atom quantities
+------------------------------------------------------------------------- */
+
+void AtomVecHybrid::create_atom_post(int ilocal)
+{
+  for (int k = 0; k < nstyles; k++)
+    styles[k]->create_atom_post(ilocal);
+}
+
+/* ----------------------------------------------------------------------
+   modify what AtomVec::data_atom() just unpacked
+   or initialize other atom quantities
+------------------------------------------------------------------------- */
+
+void AtomVecHybrid::data_atom_post(int ilocal)
+{
+  for (int k = 0; k < nstyles; k++)
+    styles[k]->data_atom_post(ilocal);
+}
+
+/* ----------------------------------------------------------------------
+   modify values for AtomVec::pack_data() to pack
+------------------------------------------------------------------------- */
+
+void AtomVecHybrid::pack_data_pre(int ilocal)
+{
+  for (int k = 0; k < nstyles; k++)
+    styles[k]->pack_data_pre(ilocal);
+}
+
+/* ----------------------------------------------------------------------
+   unmodify values packed by AtomVec::pack_data()
+------------------------------------------------------------------------- */
+
+void AtomVecHybrid::pack_data_post(int ilocal)
+{
+  for (int k = 0; k < nstyles; k++)
+    styles[k]->pack_data_post(ilocal);
+}
+
+/* ----------------------------------------------------------------------
+   return size_data_bonus
+   match flag to sub-style
+------------------------------------------------------------------------- */
+
+int AtomVecHybrid::size_data_bonus_query(int flag)
+{
+  for (int k = 0; k < nstyles; k++) {
+    if (flag == ELLIPSOID && strcmp(keywords[k],"ellipsoid") == 0)
+      return styles[k]->size_data_bonus;
+    if (flag == LINE && strcmp(keywords[k],"line") == 0)
+      return styles[k]->size_data_bonus;
+    if (flag == TRIANGLE && strcmp(keywords[k],"tri") == 0)
+      return styles[k]->size_data_bonus;
+    // this will not work, body style does not set size_data_bonus
+    // if (flag == BODY && strcmp(keywords[k],"body") == 0)
+    //   return styles[k]->size_data_bonus;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   pack bonus info for writing to data file
+   match flag to sub-style
+------------------------------------------------------------------------- */
+
+int AtomVecHybrid::pack_data_bonus(double **buf, int flag)
+{
+  for (int k = 0; k < nstyles; k++) {
+    if (flag == ELLIPSOID && strcmp(keywords[k],"ellipsoid") == 0)
+      return styles[k]->pack_data_bonus(buf,flag);
+    if (flag == LINE && strcmp(keywords[k],"line") == 0)
+      return styles[k]->pack_data_bonus(buf,flag);
+    if (flag == TRIANGLE && strcmp(keywords[k],"tri") == 0)
+      return styles[k]->pack_data_bonus(buf,flag);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   write bonus info to data file
+------------------------------------------------------------------------- */
+
+void AtomVecHybrid::write_data_bonus(FILE *fp, int n, double **buf, int flag)
+{
+  for (int k = 0; k < nstyles; k++) { 
+    if (flag == ELLIPSOID && strcmp(keywords[k],"ellipsoid") == 0)
+      styles[k]->write_data_bonus(fp,n,buf,flag);
+    if (flag == LINE && strcmp(keywords[k],"line") == 0)
+      styles[k]->write_data_bonus(fp,n,buf,flag);
+    if (flag == TRIANGLE && strcmp(keywords[k],"tri") == 0)
+      styles[k]->write_data_bonus(fp,n,buf,flag);
+  }
+}
+
 /* ----------------------------------------------------------------------
    assign an index to named atom property and return index
    returned value encodes which sub-style and index returned by sub-style