remove more unused code and structs

src/USER-REAXC/pair_reaxc.cpp

@@ -758,8 +758,6 @@ double PairReaxC::memory_usage()
   bytes += (double)2.0 * api->lists->n * sizeof(int);
   bytes += (double)api->lists->num_intrs * sizeof(three_body_interaction_data);
   bytes += (double)api->lists->num_intrs * sizeof(bond_data);
-  bytes += (double)api->lists->num_intrs * sizeof(dbond_data);
-  bytes += (double)api->lists->num_intrs * sizeof(dDelta_data);
   bytes += (double)api->lists->num_intrs * sizeof(far_neighbor_data);
   bytes += (double)api->lists->num_intrs * sizeof(hbond_data);
 

src/USER-REAXC/reaxc_list.cpp

@@ -46,11 +46,6 @@ namespace ReaxFF {
     l->type = type;
 
     switch(l->type) {
-    case TYP_VOID:
-      if (l->select.v) sfree(l->error_ptr, l->select.v, "list:v");
-      l->select.v = (void*) smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(void*), "list:v");
-      break;
-
     case TYP_THREE_BODY:
       if (l->select.three_body_list) sfree(l->error_ptr, l->select.three_body_list,"list:three_bodies");
       l->select.three_body_list = (three_body_interaction_data*)
@@ -64,18 +59,6 @@ namespace ReaxFF {
         smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(bond_data), "list:bonds");
       break;
 
-    case TYP_DBO:
-      if (l->select.dbo_list) sfree(l->error_ptr, l->select.dbo_list,"list:dbonds");
-      l->select.dbo_list = (dbond_data*)
-        smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(dbond_data), "list:dbonds");
-      break;
-
-    case TYP_DDELTA:
-      if (l->select.dDelta_list) sfree(l->error_ptr, l->select.dDelta_list,"list:dDeltas");
-      l->select.dDelta_list = (dDelta_data*)
-        smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(dDelta_data), "list:dDeltas");
-      break;
-
     case TYP_FAR_NEIGHBOR:
       if (l->select.far_nbr_list) sfree(l->error_ptr, l->select.far_nbr_list,"list:far_nbrs");
       l->select.far_nbr_list = (far_neighbor_data*)
@@ -105,10 +88,6 @@ namespace ReaxFF {
     l->end_index = nullptr;
 
     switch(l->type) {
-    case TYP_VOID:
-      sfree(l->error_ptr, l->select.v, "list:v");
-      l->select.v = nullptr;
-      break;
     case TYP_HBOND:
       sfree(l->error_ptr, l->select.hbond_list, "list:hbonds");
       l->select.hbond_list = nullptr;
@@ -121,14 +100,6 @@ namespace ReaxFF {
       sfree(l->error_ptr, l->select.bond_list, "list:bonds");
       l->select.bond_list = nullptr;
       break;
-    case TYP_DBO:
-      sfree(l->error_ptr, l->select.dbo_list, "list:dbos");
-      l->select.dbo_list = nullptr;
-      break;
-    case TYP_DDELTA:
-      sfree(l->error_ptr, l->select.dDelta_list, "list:dDeltas");
-      l->select.dDelta_list = nullptr;
-      break;
     case TYP_THREE_BODY:
       sfree(l->error_ptr, l->select.three_body_list, "list:three_bodies");
       l->select.three_body_list = nullptr;

src/USER-REAXC/reaxff_defs.h

@@ -59,9 +59,8 @@
 namespace ReaxFF
 {
   /******************* ENUMERATORS *************************/
-  enum lists { BONDS, THREE_BODIES, HBONDS, FAR_NBRS, LIST_N };
+  enum {BONDS, THREE_BODIES, HBONDS, FAR_NBRS, LIST_N};
-  enum interactions {TYP_VOID, TYP_BOND, TYP_THREE_BODY,
+  enum {TYP_BOND, TYP_THREE_BODY, TYP_HBOND, TYP_FAR_NEIGHBOR, TYP_N};
-    TYP_HBOND, TYP_FAR_NEIGHBOR, TYP_DBO, TYP_DDELTA, TYP_N};
 }
 
 #endif

src/USER-REAXC/reaxff_types.h

@@ -293,16 +293,6 @@ namespace ReaxFF
     far_neighbor_data *ptr;
   };
 
-  struct dDelta_data {
-    int wrt;
-    rvec dVal;
-  };
-
-  struct dbond_data {
-    int wrt;
-    rvec dBO, dBOpi, dBOpi2;
-  };
-
   struct bond_order_data {
     double BO, BO_s, BO_pi, BO_pi2;
     double Cdbo, Cdbopi, Cdbopi2;
@@ -372,11 +362,8 @@ namespace ReaxFF
 
   union list_type
   {
-    void *v;
     three_body_interaction_data *three_body_list;
     bond_data          *bond_list;
-    dbond_data         *dbo_list;
-    dDelta_data        *dDelta_list;
     far_neighbor_data  *far_nbr_list;
     hbond_data         *hbond_list;
   };