git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4071 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/fix.cpp

@@ -48,6 +48,8 @@ Fix::Fix(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   restart_peratom = 0;
   force_reneighbor = 0;
   box_change = 0;
+  box_change_size = 0;
+  box_change_shape = 0;
   thermo_energy = 0;
   rigid_flag = 0;
   virial_flag = 0;

src/fix.h

@@ -26,7 +26,9 @@ class Fix : protected Pointers {
   int restart_global;            // 1 if Fix saves global state, 0 if not
   int restart_peratom;           // 1 if Fix saves peratom state, 0 if not
   int force_reneighbor;          // 1 if Fix forces reneighboring, 0 if not
-  int box_change;                // 1 if Fix changes box size, 0 if not
+  int box_change;                // 1 if Fix changes box, 0 if not
+  int box_change_size;           // 1 if Fix changes box size, 0 if not
+  int box_change_shape;          // 1 if Fix changes box shape, 0 if not
   int next_reneighbor;           // next timestep to force a reneighboring
   int thermo_energy;             // 1 if fix_modify enabled ThEng, 0 if not
   int nevery;                    // how often to call an end_of_step fix

src/fix_box_relax.cpp

@@ -178,6 +178,9 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
     } else error->all("Illegal fix box/relax command");
   }
 
+  if (p_flag[0] || p_flag[1] || p_flag[2]) box_change_size = 1;
+  if (p_flag[3] || p_flag[4] || p_flag[5]) box_change_shape = 1;
+
   // error checks
 
   if (dimension == 2 && (p_flag[2] || p_flag[3] || p_flag[4]))

src/fix_deform.cpp

@@ -176,6 +176,9 @@ FixDeform::FixDeform(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
     if (set[i].style == NONE) dimflag[i] = 0;
     else dimflag[i] = 1;
 
+  if (dimflag[0] || dimflag[1] || dimflag[2]) box_change_size = 1;
+  if (dimflag[3] || dimflag[4] || dimflag[5]) box_change_shape = 1;
+
   // check periodicity
 
   if ((set[0].style && domain->xperiodic == 0) ||

src/fix_nh.cpp

@@ -326,6 +326,8 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
 
   if (pstat_flag) {
     box_change = 1;
+    if (p_flag[0] || p_flag[1] || p_flag[2]) box_change_size = 1;
+    if (p_flag[3] || p_flag[4] || p_flag[5]) box_change_shape = 1;
     no_change_box = 1;
   }
 

src/fix_press_berendsen.cpp

@@ -44,6 +44,7 @@ FixPressBerendsen::FixPressBerendsen(LAMMPS *lmp, int narg, char **arg) :
   if (narg < 5) error->all("Illegal fix press/berendsen command");
 
   box_change = 1;
+  box_change_size = 1;
 
   // Berendsen barostat applied every step