git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@929 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/DPD/pair_dpd.cpp

@@ -21,11 +21,12 @@
 #include "pair_dpd.h"
 #include "atom.h"
 #include "comm.h"
-#include "force.h"
 #include "update.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
 #include "random_mars.h"
 #include "memory.h"
-#include "neighbor.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
@@ -63,19 +64,17 @@ PairDPD::~PairDPD()
 
 void PairDPD::compute(int eflag, int vflag)
 {
-  int i,j,k,numneigh,itype,jtype;
+  int i,j,ii,jj,inum,jnum,itype,jtype;
   double xtmp,ytmp,ztmp,delx,dely,delz,vxtmp,vytmp,vztmp,delvx,delvy,delvz;
   double rsq,r,rinv,dot,wd,randnum,fforce,factor_dpd,phi;
-  int *neighs;
-  double **f;
+  int *ilist,*jlist,*numneigh,**firstneigh;
 
   eng_vdwl = 0.0;
   if (vflag) for (i = 0; i < 6; i++) virial[i] = 0.0;
 
-  if (vflag == 2) f = update->f_pair;
-  else f = atom->f;
   double **x = atom->x;
   double **v = atom->v;
+  double **f = atom->f;
   int *type = atom->type;
   int nlocal = atom->nlocal;
   int nall = atom->nlocal + atom->nghost;
@@ -83,9 +82,15 @@ void PairDPD::compute(int eflag, int vflag)
   int newton_pair = force->newton_pair;
   double dtinvsqrt = 1.0/sqrt(update->dt);
 
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+  
   // loop over neighbors of my atoms
 
-  for (i = 0; i < nlocal; i++) {
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
     xtmp = x[i][0];
     ytmp = x[i][1];
     ztmp = x[i][2];
@@ -93,11 +98,11 @@ void PairDPD::compute(int eflag, int vflag)
     vytmp = v[i][1];
     vztmp = v[i][2];
     itype = type[i];
-    neighs = neighbor->firstneigh[i];
-    numneigh = neighbor->numneigh[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
 
-    for (k = 0; k < numneigh; k++) {
-      j = neighs[k];
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
 
       if (j < nall) factor_dpd = 1.0;
       else {
@@ -245,24 +250,6 @@ void PairDPD::coeff(int narg, char **arg)
   if (count == 0) error->all("Incorrect args for pair coefficients");
 }
 
-/* ----------------------------------------------------------------------
-   init for one type pair i,j and corresponding j,i
-------------------------------------------------------------------------- */
-
-double PairDPD::init_one(int i, int j)
-{
-  if (setflag[i][j] == 0) error->all("All pair coeffs are not set");
-
-  sigma[i][j] = sqrt(2.0*temperature*gamma[i][j]);
-     
-  cut[j][i] = cut[i][j];
-  a0[j][i] = a0[i][j];
-  gamma[j][i] = gamma[i][j];
-  sigma[j][i] = sigma[i][j];
-
-  return cut[i][j];
-}
-
 /* ----------------------------------------------------------------------
    init specific to this pair style
 ------------------------------------------------------------------------- */
@@ -280,6 +267,26 @@ void PairDPD::init_style()
 
   if (force->newton_pair == 0 && comm->me == 0) error->warning(
       "DPD potential needs newton pair on for momentum conservation");
+
+  int irequest = neighbor->request(this);
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairDPD::init_one(int i, int j)
+{
+  if (setflag[i][j] == 0) error->all("All pair coeffs are not set");
+
+  sigma[i][j] = sqrt(2.0*temperature*gamma[i][j]);
+     
+  cut[j][i] = cut[i][j];
+  a0[j][i] = a0[i][j];
+  gamma[j][i] = gamma[i][j];
+  sigma[j][i] = sigma[i][j];
+
+  return cut[i][j];
 }
 
 /* ----------------------------------------------------------------------

src/DPD/pair_dpd.h

@@ -25,8 +25,8 @@ class PairDPD : public Pair {
   void compute(int, int);
   void settings(int, char **);
   void coeff(int, char **);
-  double init_one(int, int);
   void init_style();
+  double init_one(int, int);
   void write_restart(FILE *);
   void read_restart(FILE *);
   void write_restart_settings(FILE *);