git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@687 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/comm.cpp

@@ -103,60 +103,12 @@ Comm::~Comm()
   memory->sfree(buf_recv);
 }
 
-/* ---------------------------------------------------------------------- */
-
-void Comm::init()
-{
-  map_style = atom->map_style;
-
-  // comm_only = 1 if only x,f are exchanged in forward/reverse comm
-
-  comm_x_only = atom->avec->comm_x_only;
-  comm_f_only = atom->avec->comm_f_only;
-
-  // maxforward = # of datums in largest forward communication
-  // maxreverse = # of datums in largest reverse communication
-  // query pair,fix,compute for their requirements
-
-  maxforward = MAX(atom->avec->size_comm,atom->avec->size_border);
-  maxreverse = atom->avec->size_reverse;
-
-  if (force->pair) maxforward = MAX(maxforward,force->pair->comm_forward);
-  if (force->pair) maxreverse = MAX(maxreverse,force->pair->comm_reverse);
-
-  for (int i = 0; i < modify->nfix; i++) {
-    maxforward = MAX(maxforward,modify->fix[i]->comm_forward);
-    maxreverse = MAX(maxreverse,modify->fix[i]->comm_reverse);
-  }
-
-  for (int i = 0; i < modify->ncompute; i++) {
-    maxforward = MAX(maxforward,modify->compute[i]->comm_forward);
-    maxreverse = MAX(maxreverse,modify->compute[i]->comm_reverse);
-  }
-
-  if (force->newton == 0) maxreverse = 0;
-
-  // memory for multi-style communication
-
-  if (style == MULTI && multilo == NULL) {
-    allocate_multi(maxswap);
-    cutghostmulti = 
-      memory->create_2d_double_array(atom->ntypes+1,3,"comm:cutghostmulti");
-  }
-  if (style == SINGLE && multilo) {
-    free_multi();
-    memory->destroy_2d_double_array(cutghostmulti);
-  }
-}
-
 /* ----------------------------------------------------------------------
    setup 3d grid of procs based on box size
 ------------------------------------------------------------------------- */
 
 void Comm::set_procs()
 {
-  triclinic = domain->triclinic;
-
   if (user_procgrid[0] == 0) procs2box();
   else {
     procgrid[0] = user_procgrid[0];
@@ -201,7 +153,7 @@ void Comm::set_procs()
 
   // set lamda box params after procs are assigned
 
-  if (triclinic) domain->set_lamda_box();
+  if (domain->triclinic) domain->set_lamda_box();
 
   if (me == 0) {
     if (screen) fprintf(screen,"  %d by %d by %d processor grid\n",
@@ -211,6 +163,53 @@ void Comm::set_procs()
   }
 }
 
+/* ---------------------------------------------------------------------- */
+
+void Comm::init()
+{
+  triclinic = domain->triclinic;
+  map_style = atom->map_style;
+
+  // comm_only = 1 if only x,f are exchanged in forward/reverse comm
+
+  comm_x_only = atom->avec->comm_x_only;
+  comm_f_only = atom->avec->comm_f_only;
+
+  // maxforward = # of datums in largest forward communication
+  // maxreverse = # of datums in largest reverse communication
+  // query pair,fix,compute for their requirements
+
+  maxforward = MAX(atom->avec->size_comm,atom->avec->size_border);
+  maxreverse = atom->avec->size_reverse;
+
+  if (force->pair) maxforward = MAX(maxforward,force->pair->comm_forward);
+  if (force->pair) maxreverse = MAX(maxreverse,force->pair->comm_reverse);
+
+  for (int i = 0; i < modify->nfix; i++) {
+    maxforward = MAX(maxforward,modify->fix[i]->comm_forward);
+    maxreverse = MAX(maxreverse,modify->fix[i]->comm_reverse);
+  }
+
+  for (int i = 0; i < modify->ncompute; i++) {
+    maxforward = MAX(maxforward,modify->compute[i]->comm_forward);
+    maxreverse = MAX(maxreverse,modify->compute[i]->comm_reverse);
+  }
+
+  if (force->newton == 0) maxreverse = 0;
+
+  // memory for multi-style communication
+
+  if (style == MULTI && multilo == NULL) {
+    allocate_multi(maxswap);
+    cutghostmulti = 
+      memory->create_2d_double_array(atom->ntypes+1,3,"comm:cutghostmulti");
+  }
+  if (style == SINGLE && multilo) {
+    free_multi();
+    memory->destroy_2d_double_array(cutghostmulti);
+  }
+}
+
 /* ----------------------------------------------------------------------
    setup spatial-decomposition communication patterns
    function of neighbor cutoff(s) and current box size
@@ -1268,7 +1267,7 @@ void Comm::procs2box()
 {
   double area[3];
 
-  if (triclinic == 0) {
+  if (domain->triclinic == 0) {
     area[0] = domain->xprd * domain->yprd;
     area[1] = domain->xprd * domain->zprd;
     area[2] = domain->yprd * domain->zprd;

src/create_box.cpp

@@ -57,6 +57,7 @@ void CreateBox::command(int narg, char **arg)
   //   set simulation domain params from prism params
 
   if (strcmp(domain->regions[iregion]->style,"prism") != 0) {
+    domain->triclinic = 0;
     domain->boxlo[0] = domain->regions[iregion]->extent_xlo;
     domain->boxhi[0] = domain->regions[iregion]->extent_xhi;
     domain->boxlo[1] = domain->regions[iregion]->extent_ylo;

src/displace_box.cpp

@@ -41,7 +41,7 @@ void DisplaceBox::command(int narg, char **arg)
 
   if (domain->box_exist == 0) 
     error->all("Displace_box command before simulation box is defined");
-  if (narg < 2) error->all("Illegal displace_atoms command");
+  if (narg < 2) error->all("Illegal displace_box command");
 
   // init entire system since comm->irregular is done
   // comm::init needs neighbor::init needs pair::init needs kspace::init, etc
@@ -391,7 +391,7 @@ void DisplaceBox::command(int narg, char **arg)
 }
 
 /* ----------------------------------------------------------------------
-   parse optional parameters at end of displace_atoms input line 
+   parse optional parameters at end of displace_box input line 
 ------------------------------------------------------------------------- */
 
 void DisplaceBox::options(int narg, char **arg)

src/fix.cpp

@@ -41,6 +41,7 @@ Fix::Fix(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   pressure_every = 0;
   rigid_flag = 0;
   virial_flag = 0;
+  no_convert_box = 0;
 
   comm_forward = comm_reverse = 0;
   neigh_half_once = neigh_half_every = 0;

src/fix.h

@@ -33,6 +33,7 @@ class Fix : protected Pointers {
   int pressure_every;            // how often fix needs virial computed
   int rigid_flag;                // 1 if Fix integrates rigid bodies, 0 if not
   int virial_flag;               // 1 if Fix contributes to virial, 0 if not
+  int no_convert_box;            // 1 if cannot swap ortho <-> triclinic
 
   int comm_forward;              // size of forward communication (0 if none)
   int comm_reverse;              // size of reverse communication (0 if none)

src/fix_ave_spatial.cpp

@@ -42,6 +42,8 @@ FixAveSpatial::FixAveSpatial(LAMMPS *lmp, int narg, char **arg) :
 {
   if (narg < 11) error->all("Illegal fix ave/spatial command");
 
+  no_convert_box = 1;
+
   nevery = atoi(arg[3]);
   nfreq = atoi(arg[4]);
 

src/fix_deform.cpp

@@ -45,6 +45,7 @@ FixDeform::FixDeform(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
   if (narg < 4) error->all("Illegal fix deform command");
 
   box_change = 1;
+  no_convert_box = 1;
 
   nevery = atoi(arg[3]);
   if (nevery <= 0) error->all("Illegal fix deform command");

src/fix_nph.cpp

@@ -122,7 +122,6 @@ FixNPH::FixNPH(LAMMPS *lmp, int narg, char **arg) :
 
   // error checks
 
-  if (domain->triclinic) error->all("Cannot use fix nph with triclinic box");
   if (p_flag[0] && domain->xperiodic == 0)
     error->all("Cannot use fix nph on a non-periodic dimension");
   if (p_flag[1] && domain->yperiodic == 0)
@@ -217,6 +216,7 @@ int FixNPH::setmask()
 
 void FixNPH::init()
 {
+  if (domain->triclinic) error->all("Cannot use fix nph with triclinic box");
   if (atom->mass == NULL)
     error->all("Cannot use fix nph without per-type mass defined");
 

src/fix_npt.cpp

@@ -129,7 +129,6 @@ FixNPT::FixNPT(LAMMPS *lmp, int narg, char **arg) :
 
   // error checks
 
-  if (domain->triclinic) error->all("Cannot use fix npt with triclinic box");
   if (p_flag[0] && domain->xperiodic == 0)
     error->all("Cannot use fix npt on a non-periodic dimension");
   if (p_flag[1] && domain->yperiodic == 0)
@@ -227,6 +226,7 @@ int FixNPT::setmask()
 
 void FixNPT::init()
 {
+  if (domain->triclinic) error->all("Cannot use fix npt with triclinic box");
   if (atom->mass == NULL)
     error->all("Cannot use fix npt without per-type mass defined");
 

src/style.h

@@ -36,6 +36,7 @@ AtomStyle(hybrid,AtomVecHybrid)
 #endif
 
 #ifdef CommandInclude
+#include "convert_box.h"
 #include "create_atoms.h"
 #include "create_box.h"
 #include "delete_atoms.h"
@@ -55,6 +56,7 @@ AtomStyle(hybrid,AtomVecHybrid)
 #endif
 
 #ifdef CommandClass
+CommandStyle(convert_box,ConvertBox)
 CommandStyle(create_atoms,CreateAtoms)
 CommandStyle(create_box,CreateBox)
 CommandStyle(delete_atoms,DeleteAtoms)