Merge pull request #184 from akohlmey/dynamic-groups-for-respa

Dynamic groups for respa

src/REPLICA/prd.cpp

@@ -783,8 +783,6 @@ void PRD::log_event()
 
 void PRD::replicate(int ireplica)
 {
-  int nreplica = universe->nworlds;
-  int nprocs_universe = universe->nprocs;
   int i,m;
 
   // -----------------------------------------------------

src/fix_group.cpp

@@ -21,6 +21,7 @@
 #include "domain.h"
 #include "region.h"
 #include "modify.h"
+#include "respa.h"
 #include "input.h"
 #include "variable.h"
 #include "memory.h"
@@ -95,6 +96,7 @@ int FixGroup::setmask()
 {
   int mask = 0;
   mask |= POST_INTEGRATE;
+  mask |= POST_INTEGRATE_RESPA;
   return mask;
 }
 
@@ -108,6 +110,9 @@ void FixGroup::init()
   if (group->dynamic[igroup])
     error->all(FLERR,"Group dynamic parent group cannot be dynamic");
 
+  if (strstr(update->integrate_style,"respa"))
+    nlevels_respa = ((Respa *) update->integrate)->nlevels;
+
   // set current indices for region and variable
 
   if (regionflag) {
@@ -169,6 +174,13 @@ void FixGroup::post_integrate()
 
 /* ---------------------------------------------------------------------- */
 
+void FixGroup::post_integrate_respa(int ilevel, int iloop)
+{
+  if (ilevel == nlevels_respa-1) post_integrate();
+}
+
+/* ---------------------------------------------------------------------- */
+
 void FixGroup::set_group()
 {
   int nlocal = atom->nlocal;

src/fix_group.h

@@ -32,6 +32,7 @@ class FixGroup : public Fix {
   void init();
   void setup(int);
   void post_integrate();
+  void post_integrate_respa(int,int);
 
  private:
   int gbit,gbitinverse;
@@ -40,6 +41,8 @@ class FixGroup : public Fix {
   char *idregion,*idvar;
   class Region *region;
 
+  int nlevels_respa;
+
   void set_group();
 };