Merge pull request #3341 from stanmoore1/hybrid_cutoffs

Add pair_modify option to allow separate cutoffs for each neigh list …

src/pair_hybrid.cpp

@@ -35,7 +35,7 @@ using namespace LAMMPS_NS;
 
 PairHybrid::PairHybrid(LAMMPS *lmp) : Pair(lmp),
   styles(nullptr), keywords(nullptr), multiple(nullptr), nmap(nullptr),
-  map(nullptr), special_lj(nullptr), special_coul(nullptr), compute_tally(nullptr)
+  map(nullptr), special_lj(nullptr), special_coul(nullptr), compute_tally(nullptr), cutmax_style(nullptr)
 {
   nstyles = 0;
 
@@ -56,6 +56,7 @@ PairHybrid::~PairHybrid()
     }
   }
   delete[] styles;
+  delete[] cutmax_style;
   delete[] keywords;
   delete[] multiple;
 
@@ -304,6 +305,8 @@ void PairHybrid::settings(int narg, char **arg)
   // allocate list of sub-styles as big as possibly needed if no extra args
 
   styles = new Pair *[narg];
+  cutmax_style = new double[narg];
+  memset(cutmax_style, 0.0, narg*sizeof(double));
   keywords = new char *[narg];
   multiple = new int[narg];
 
@@ -722,6 +725,24 @@ double PairHybrid::init_one(int i, int j)
       ptail_ij += styles[map[i][j][k]]->ptail_ij;
     }
     cutmax = MAX(cutmax,cut);
+
+    int istyle;
+    for (istyle = 0; istyle < nstyles; istyle++)
+      if (styles[istyle] == styles[map[i][j][k]]) break;
+
+    if (styles[istyle]->trim_flag) {
+
+      if (cut > cutmax_style[istyle]) {
+        cutmax_style[istyle] = cut;
+
+        for (auto &request : neighbor->get_pair_requests()) {
+          if (styles[istyle] == request->get_requestor() && styles[istyle]->trim_flag) {
+            request->set_cutoff(cutmax_style[istyle]);
+            break;
+          }
+        }
+      }
+    }
   }
 
   return cutmax;
@@ -784,6 +805,8 @@ void PairHybrid::read_restart(FILE *fp)
   delete[] compute_tally;
 
   styles = new Pair*[nstyles];
+  cutmax_style = new double[nstyles];
+  memset(cutmax_style, 0.0, nstyles*sizeof(double));
   keywords = new char*[nstyles];
   multiple = new int[nstyles];