git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8725 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/USER-CUDA/cuda.h

@@ -38,15 +38,15 @@
 
 namespace LAMMPS_NS
 {
-        class Cuda : protected Pointers
-        {
+class Cuda : protected Pointers
+{
   public:
-                Cuda(class LAMMPS *);
+    Cuda(class LAMMPS*);
     ~Cuda();
     //static void setDevice(class LAMMPS*);
     void allocate();
 
-                void accelerator(int, char **);
+    void accelerator(int, char**);
 
     void setSharedDataZero();
     void setSystemParams();
@@ -54,36 +54,38 @@ namespace LAMMPS_NS
     void setDomainParams();
 
     void checkResize();
-                void evsetup_eatom_vatom(int eflag_atom,int vflag_atom);
+    void evsetup_eatom_vatom(int eflag_atom, int vflag_atom);
     void uploadAll();
     void downloadAll();
+    void upload(int datamask);
+    void download(int datamask);
     void downloadX();
 
     class CudaNeighList* registerNeighborList(class NeighList* neigh_list);
     void uploadAllNeighborLists();
     void downloadAllNeighborLists();
-                void set_neighinit(int dist_check, double triggerneighsq)
-                {
-              shared_data.atom.dist_check=dist_check;
+    void set_neighinit(int dist_check, double triggerneighsq) {
+      shared_data.atom.dist_check = dist_check;
       shared_data.atom.triggerneighsq = triggerneighsq;
     }
-                bool decide_by_integrator()
-                {
+    bool decide_by_integrator() {
       return neighbor_decide_by_integrator  && cu_xhold && finished_setup;
     }
-            void update_xhold(int &maxhold,double* xhold);
+    void update_xhold(int &maxhold, double* xhold);
 
     void setTimingsZero();
     void print_timings();
 
-                void cu_x_download() {cu_x->download();}
+    void cu_x_download() {
+      cu_x->download();
+    }
     bool device_set;
     bool dotiming;
     bool dotestatom;
     int testatom;
 
-                double uploadtime,downloadtime;
-                bool finished_setup,begin_setup;
+    double uploadtime, downloadtime;
+    bool finished_setup, begin_setup;
     bool oncpu;
     bool finished_run;
 
@@ -147,7 +149,7 @@ namespace LAMMPS_NS
 
   private:
     std::map<class NeighList*, class CudaNeighList*> neigh_lists;
-        };
+};
 }
 
 #endif // CUDA_H

src/group.cpp

@@ -25,7 +25,10 @@
 #include "fix.h"
 #include "compute.h"
 #include "output.h"
+#include "input.h"
+#include "variable.h"
 #include "dump.h"
+#include "memory.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
@@ -241,6 +244,29 @@ void Group::assign(int narg, char **arg)
 
     delete [] list;
 
+  // style = variable
+
+  } else if (strcmp(arg[1],"variable") == 0) {
+
+    int ivar = input->variable->find(arg[2]);
+    if (ivar < 0) error->all(FLERR,"Variable name for group does not exist");
+    if (!input->variable->atomstyle(ivar))
+      error->all(FLERR,"Variable for group is invalid style");
+
+    double *aflag;
+    
+    // aflag = evaluation of per-atom variable
+
+    memory->create(aflag,nlocal,"group:aflag");
+    input->variable->compute_atom(ivar,0,aflag,1,0);
+
+    // add to group if per-atom variable evaluated to non-zero
+
+    for (i = 0; i < nlocal; i++)
+      if (aflag[i] != 0.0) mask[i] |= bit;
+
+    memory->destroy(aflag);
+
   // style = subtract
 
   } else if (strcmp(arg[1],"subtract") == 0) {