git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1840 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/compute.cpp

@@ -119,6 +119,15 @@ void Compute::modify_params(int narg, char **arg)
   }
 }
 
+/* ----------------------------------------------------------------------
+   reset extra_dof to its default value
+------------------------------------------------------------------------- */
+
+void Compute::reset_extra_dof()
+{
+  extra_dof = domain->dimension;
+}
+
 /* ----------------------------------------------------------------------
    add ntimestep to list of timesteps the compute will be called on
    do not add if already in list

src/compute.h

@@ -58,12 +58,14 @@ class Compute : protected Pointers {
 
   double dof;         // degrees-of-freedom for temperature
 
-  int comm_forward;     // size of forward communication (0 if none)
-  int comm_reverse;     // size of reverse communication (0 if none)
+  int comm_forward;   // size of forward communication (0 if none)
+  int comm_reverse;   // size of reverse communication (0 if none)
 
   Compute(class LAMMPS *, int, char **);
   virtual ~Compute();
   void modify_params(int, char **);
+  void reset_extra_dof();
+
   virtual void init() = 0;
   virtual void init_list(int, class NeighList *) {}
   virtual double compute_scalar() {return 0.0;}

src/input.cpp

@@ -28,6 +28,7 @@
 #include "pair.h"
 #include "min.h"
 #include "modify.h"
+#include "compute.h"
 #include "bond.h"
 #include "angle.h"
 #include "dihedral.h"
@@ -802,6 +803,14 @@ void Input::dimension()
   if (domain->box_exist) 
     error->all("Dimension command after simulation box is defined");
   domain->dimension = atoi(arg[0]);
+  if (domain->dimension != 2 && domain->dimension != 3)
+    error->all("Illegal dimension command");
+
+  // must reset default extra_dof of all computes
+  // since some were created before dimension command is encountered
+
+  for (int i = 0; i < modify->ncompute; i++)
+    modify->compute[i]->reset_extra_dof();
 }
 
 /* ---------------------------------------------------------------------- */