separate out svector handling to new virtual functions, so it can be handled differently for pair styles hybrid and hybrid/overlay

src/pair_hybrid.cpp

@@ -362,13 +362,21 @@ void PairHybrid::flags()
     if (styles[m]->tip4pflag) tip4pflag = 1;
     if (styles[m]->compute_flag) compute_flag = 1;
   }
+  init_svector();
+}
 
+/* ----------------------------------------------------------------------
+   initialize Pair::svector array
+------------------------------------------------------------------------- */
+
+void PairHybrid::init_svector()
+{
   // single_extra = list all sub-style single_extra
   // allocate svector
 
   single_extra = 0;
-  for (m = 0; m < nstyles; m++)
-    single_extra += styles[m]->single_extra;
+  for (int m = 0; m < nstyles; m++)
+    single_extra = MAX(single_extra,styles[m]->single_extra);
 
   if (single_extra) {
     delete [] svector;
@@ -759,7 +767,6 @@ double PairHybrid::single(int i, int j, int itype, int jtype,
   fforce = 0.0;
   double esum = 0.0;
   int n = 0;
-  if (single_extra) memset(svector,0,single_extra*sizeof(double));
 
   for (int m = 0; m < nmap[itype][jtype]; m++) {
     if (rsq < styles[map[itype][jtype][m]]->cutsq[itype][jtype]) {
@@ -774,18 +781,29 @@ double PairHybrid::single(int i, int j, int itype, int jtype,
       esum += styles[map[itype][jtype][m]]->
         single(i,j,itype,jtype,rsq,factor_coul,factor_lj,fone);
       fforce += fone;
-
-      // copy substyle extra values into hybrid's svector
-
-      if (single_extra && styles[map[itype][jtype][m]]->single_extra)
-        for (int l = 0; l < styles[map[itype][jtype][m]]->single_extra; l++)
-          svector[n++] = styles[map[itype][jtype][m]]->svector[l];
     }
   }
 
+  if (single_extra) copy_svector(itype,jtype);
   return esum;
 }
 
+/* ----------------------------------------------------------------------
+   copy Pair::svector data
+------------------------------------------------------------------------- */
+
+void PairHybrid::copy_svector(int itype, int jtype)
+{
+  memset(svector,0,single_extra*sizeof(double));
+
+  // there is only one style in pair style hybrid for a pair of atom types
+  Pair *this_style = styles[map[itype][jtype][0]];
+
+  for (int l = 0; this_style->single_extra; ++l) {
+    svector[l] = this_style->svector[l];
+  }
+}
+
 /* ----------------------------------------------------------------------
    modify parameters of the pair style and its sub-styles
 ------------------------------------------------------------------------- */

src/pair_hybrid.h

@@ -77,6 +77,9 @@ class PairHybrid : public Pair {
   void allocate();
   void flags();
 
+  virtual void init_svector();
+  virtual void copy_svector(int,int);
+
   void modify_special(int, int, char**);
   double *save_special();
   void set_special(int);

src/pair_hybrid_overlay.cpp

@@ -102,3 +102,52 @@ void PairHybridOverlay::coeff(int narg, char **arg)
 
   if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
 }
+
+
+/* ----------------------------------------------------------------------
+   we need to handle Pair::svector special for hybrid/overlay
+------------------------------------------------------------------------- */
+
+void PairHybridOverlay::init_svector()
+{
+  // single_extra = list all sub-style single_extra
+  // allocate svector
+
+  single_extra = 0;
+  for (int m = 0; m < nstyles; m++)
+    single_extra += styles[m]->single_extra;
+
+  if (single_extra) {
+    delete [] svector;
+    svector = new double[single_extra];
+  }
+}
+
+/* ----------------------------------------------------------------------
+   we need to handle Pair::svector special for hybrid/overlay
+------------------------------------------------------------------------- */
+
+void PairHybridOverlay::copy_svector(int itype, int jtype)
+{
+  int n=0;
+  Pair *this_style;
+
+  // fill svector array.
+  // copy data from active styles and use 0.0 for inactive ones
+  for (int m = 0; m < nstyles; m++) {
+    for (int k = 0; k < nmap[itype][jtype]; ++k) {
+      if (m == map[itype][jtype][k]) {
+        this_style = styles[m];
+      } else {
+        this_style = NULL;
+      }
+    }
+    for (int l = 0; l < styles[m]->single_extra; ++l) {
+      if (this_style) {
+        svector[n++] = this_style->svector[l];
+      } else {
+        svector[n++] = 0.0;
+      }
+    }
+  }
+}

src/pair_hybrid_overlay.h

@@ -29,6 +29,9 @@ class PairHybridOverlay : public PairHybrid {
   PairHybridOverlay(class LAMMPS *);
   virtual ~PairHybridOverlay() {}
   void coeff(int, char **);
+
+  void init_svector();
+  void copy_svector(int,int);
 };
 
 }