add new APIs for creating and manipulating neighbor list requests

also add a few new (delegating) constructors to simplify code

src/neigh_request.cpp

@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -13,14 +12,17 @@
 ------------------------------------------------------------------------- */
 
 #include "neigh_request.h"
+
 #include "atom.h"
 #include "memory.h"
+#include "neighbor.h"
 
 using namespace LAMMPS_NS;
+using namespace NeighConst;
 
 /* ---------------------------------------------------------------------- */
 
-NeighRequest::NeighRequest(LAMMPS *lmp) : Pointers(lmp)
+NeighRequest::NeighRequest(LAMMPS *_lmp) : Pointers(_lmp)
 {
   // default ID = 0
 
@@ -96,9 +98,27 @@ NeighRequest::NeighRequest(LAMMPS *lmp) : Pointers(lmp)
 
 /* ---------------------------------------------------------------------- */
 
+NeighRequest::NeighRequest(LAMMPS *_lmp, int idx, void *ptr, int num)
+  : NeighRequest(_lmp)
+{
+  index = idx;
+  requestor = ptr;
+  requestor_instance = num;
+}
+
+/* ---------------------------------------------------------------------- */
+
+NeighRequest::NeighRequest(NeighRequest *old)
+  : NeighRequest(old->lmp)
+{
+  copy_request(old,1);
+}
+
+/* ---------------------------------------------------------------------- */
+
 NeighRequest::~NeighRequest()
 {
-  delete [] iskip;
+  delete[] iskip;
   memory->destroy(ijskip);
 }
 
@@ -165,15 +185,13 @@ int NeighRequest::identical(NeighRequest *other)
 
 int NeighRequest::same_skip(NeighRequest *other)
 {
-  int i,j;
-
-  int ntypes = atom->ntypes;
+  const int ntypes = atom->ntypes;
   int same = 1;
 
-  for (i = 1; i <= ntypes; i++)
+  for (int i = 1; i <= ntypes; i++)
     if (iskip[i] != other->iskip[i]) same = 0;
-  for (i = 1; i <= ntypes; i++)
-    for (j = 1; j <= ntypes; j++)
+  for (int i = 1; i <= ntypes; i++)
+    for (int j = 1; j <= ntypes; j++)
       if (ijskip[i][j] != other->ijskip[i][j]) same = 0;
 
   return same;
@@ -206,7 +224,7 @@ void NeighRequest::copy_request(NeighRequest *other, int skipflag)
   size = other->size;
   history = other->history;
   granonesided = other->granonesided;
-  respainner =  other->respainner;
+  respainner = other->respainner;
   respamiddle = other->respamiddle;
   respaouter = other->respaouter;
   bond = other->bond;
@@ -223,22 +241,47 @@ void NeighRequest::copy_request(NeighRequest *other, int skipflag)
 
   if (!skipflag) return;
 
-  int i,j;
+  int i, j;
   int ntypes = atom->ntypes;
 
   skip = other->skip;
 
   if (other->iskip) {
-    iskip = new int[ntypes+1];
-    for (i = 1; i <= ntypes; i++)
-      iskip[i] = other->iskip[i];
+    iskip = new int[ntypes + 1];
+    for (i = 1; i <= ntypes; i++) iskip[i] = other->iskip[i];
   }
 
   if (other->ijskip) {
-    memory->create(ijskip,ntypes+1,ntypes+1,"neigh_request:ijskip");
+    memory->create(ijskip, ntypes + 1, ntypes + 1, "neigh_request:ijskip");
     for (i = 1; i <= ntypes; i++)
-      for (j = 1; j <= ntypes; j++)
-        ijskip[i][j] = other->ijskip[i][j];
+      for (j = 1; j <= ntypes; j++) ijskip[i][j] = other->ijskip[i][j];
   }
 }
 
+/* ---------------------------------------------------------------------- */
+
+void NeighRequest::apply_flags(int flags)
+{
+  if (flags & REQ_FULL) {
+    half = 0;
+    full = 1;
+  }
+  if (flags & REQ_GHOST) { ghost = 1; }
+  if (flags & REQ_SIZE) { size = 1; }
+  if (flags & REQ_HISTORY) { history = 1; }
+  if (flags & REQ_OCCASIONAL) { occasional = 1; }
+  if (flags & REQ_RESPA_INOUT) { respainner = respaouter = 1; }
+  if (flags & REQ_RESPA_ALL) { respainner = respamiddle = respaouter = 1; }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void NeighRequest::set_id(int _id) {
+  id = _id;
+}
+
+void NeighRequest::set_cutoff(double _cutoff)
+{
+  cut = 1;
+  cutoff = _cutoff;
+}