Merge pull request #340 from stanmoore1/fix_rx_neighborlist

Make fix_rx request its own neighbor list

src/USER-DPD/fix_rx.cpp

@@ -27,6 +27,7 @@
 #include "domain.h"
 #include "neighbor.h"
 #include "neigh_list.h"
+#include "neigh_request.h"
 #include "math_special.h"
 #include "pair_dpd_fdt_energy.h"
 
@@ -640,6 +641,20 @@ void FixRX::init()
   for (int i = 0; i < modify->nfix; i++)
     if (strcmp(modify->fix[i]->style,"eos/table/rx") == 0) eos_flag = true;
   if(!eos_flag) error->all(FLERR,"fix rx requires fix eos/table/rx to be specified");
+
+  // need a half neighbor list
+  // built whenever re-neighboring occurs
+
+  int irequest = neighbor->request(this,instance_me);
+  neighbor->requests[irequest]->pair = 0;
+  neighbor->requests[irequest]->fix = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixRX::init_list(int, class NeighList* ptr)
+{
+  this->list = ptr;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1685,10 +1700,10 @@ void FixRX::computeLocalTemperature()
   sumWeights = new double[sumWeightsCt];
   memset(sumWeights, 0, sizeof(double)*sumWeightsCt);
 
-  inum = pairDPDE->list->inum;
-  ilist = pairDPDE->list->ilist;
-  numneigh = pairDPDE->list->numneigh;
-  firstneigh = pairDPDE->list->firstneigh;
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
 
   // loop over neighbors of my atoms
   for (ii = 0; ii < inum; ii++) {

src/USER-DPD/fix_rx.h

@@ -34,6 +34,7 @@ class FixRX : public Fix {
   int setmask();
   void post_constructor();
   virtual void init();
+  void init_list(int, class NeighList *);
   virtual void setup_pre_force(int);
   virtual void pre_force(int);
 
@@ -43,6 +44,8 @@ class FixRX : public Fix {
   int pack_forward_comm(int , int *, double *, int, int *);
   void unpack_forward_comm(int , int , double *);
 
+  class NeighList *list;
+
   double tmpArg;
 
   int *mol2param;               // mapping from molecule to parameters