convert fix store/state

src/compute_reduce.cpp

@@ -527,9 +527,8 @@ double ComputeReduce::compute_one(int m, int flag)
     if (val.flavor == PERATOM) {
       if (aidx == 0) {
         double *fix_vector = val.val.f->vector_atom;
-        int n = nlocal;
         if (flag < 0) {
-          for (int i = 0; i < n; i++)
+          for (int i = 0; i < nlocal; i++)
             if (mask[i] & groupbit) combine(one, fix_vector[i], i);
         } else
           one = fix_vector[flag];

src/fix_store_state.h

@@ -44,10 +44,22 @@ class FixStoreState : public Fix {
   int maxsize_restart() override;
 
  private:
-  int nvalues;
-  int *which, *argindex, *value2index;
-  char **ids;
-  double **values;    // archived atom properties
+  struct value_t {
+    int which;
+    int argindex;
+    std::string id;
+    union {
+      class Compute *c;
+      class Fix *f;
+      int v;
+      int d;
+      int i;
+    } val;
+    void (FixStoreState::* pack_choice)(int);    // ptr to pack function
+  };
+  std::vector<value_t> values;
+
+  double **avalues;    // archived atom properties
   double *vbuf;       // 1d ptr to values
 
   int comflag;
@@ -56,9 +68,6 @@ class FixStoreState : public Fix {
   int kflag, cfv_flag, firstflag;
   int cfv_any;    // 1 if any compute/fix/variable specified
 
-  typedef void (FixStoreState::*FnPtrPack)(int);
-  FnPtrPack *pack_choice;    // ptrs to pack functions
-
   void pack_id(int);
   void pack_molecule(int);
   void pack_type(int);
@@ -113,8 +122,6 @@ class FixStoreState : public Fix {
   void pack_tqy(int);
   void pack_tqz(int);
 };
-
 }    // namespace LAMMPS_NS
-
 #endif
 #endif