git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9333 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/FLD/pair_brownian.cpp

@@ -501,12 +501,13 @@ void PairBrownian::init_style()
   for (int i = 0; i < modify->nfix; i++){
     if (strcmp(modify->fix[i]->style,"deform") == 0)
       flagdeform = 1;
-    else if (strstr(modify->fix[i]->style,"wall") != NULL){
+    else if (strstr(modify->fix[i]->style,"wall") != NULL) {
+      if (flagwall) 
+        error->all(FLERR,
+                   "Cannot use multiple fix wall commands with pair brownian");
       flagwall = 1; // Walls exist
-      if (((FixWall *) modify->fix[i])->xflag ) {
-        flagwall = 2; // Moving walls exist
-        wallfix = (FixWall *) modify->fix[i];
-      }
+      wallfix = (FixWall *) modify->fix[i];
+      if (wallfix->xflag) flagwall = 2; // Moving walls exist
     }
   }
 

src/FLD/pair_brownian_poly.cpp

@@ -352,6 +352,32 @@ void PairBrownianPoly::init_style()
 
   // set the isotropic constants that depend on the volume fraction
   // vol_T = total volume
+  // check for fix deform, if exists it must use "remap v"
+  // If box will change volume, set appropriate flag so that volume
+  // and v.f. corrections are re-calculated at every step.
+  //
+  // If available volume is different from box volume
+  // due to walls, set volume appropriately; if walls will
+  // move, set appropriate flag so that volume and v.f. corrections
+  // are re-calculated at every step.
+
+  flagdeform = flagwall = 0;
+  for (int i = 0; i < modify->nfix; i++){
+    if (strcmp(modify->fix[i]->style,"deform") == 0)
+      flagdeform = 1;
+    else if (strstr(modify->fix[i]->style,"wall") != NULL) {
+      if (flagwall) 
+        error->all(FLERR,
+                   "Cannot use multiple fix wall commands with pair brownian");
+      flagwall = 1; // Walls exist
+      wallfix = (FixWall *) modify->fix[i];
+      if (wallfix->xflag) flagwall = 2; // Moving walls exist
+    }
+  }
+
+  // set the isotropic constants that depend on the volume fraction
+  // vol_T = total volume
+
   double vol_T, wallcoord;
   if (!flagwall) vol_T = domain->xprd*domain->yprd*domain->zprd;
   else {
@@ -378,7 +404,6 @@ void PairBrownianPoly::init_style()
       (wallhi[2] - walllo[2]);
   }
 
-
   // vol_P = volume of particles, assuming mono-dispersity
   // vol_f = volume fraction
 

src/FLD/pair_lubricate.cpp

@@ -206,10 +206,8 @@ void PairLubricate::compute(int eflag, int vflag)
       }
     }
 
-
   // end of R0 adjustment code
 
-
   for (ii = 0; ii < inum; ii++) {
     i = ilist[ii];
     xtmp = x[i][0];
@@ -595,12 +593,13 @@ void PairLubricate::init_style()
         error->all(FLERR,"Using pair lubricate with inconsistent "
                    "fix deform remap option");
     }
-    if (strstr(modify->fix[i]->style,"wall") != NULL){
+    if (strstr(modify->fix[i]->style,"wall") != NULL) {
+      if (flagwall) 
+        error->all(FLERR,
+                   "Cannot use multiple fix wall commands with pair lubricate");
       flagwall = 1; // Walls exist
-      if (((FixWall *) modify->fix[i])->xflag ) {
-        flagwall = 2; // Moving walls exist
-        wallfix = (FixWall *) modify->fix[i];
-      }
+      wallfix = (FixWall *) modify->fix[i];
+      if (wallfix->xflag) flagwall = 2; // Moving walls exist
     }
   }
 
@@ -616,6 +615,7 @@ void PairLubricate::init_style()
       wallhi[j] = domain->prd[j];
       walllo[j] = 0;
     }
+
     for (int m = 0; m < wallfix->nwall; m++){
       int dim = wallfix->wallwhich[m] / 2;
       int side = wallfix->wallwhich[m] % 2;

src/FLD/pair_lubricate_poly.cpp

@@ -490,6 +490,16 @@ void PairLubricatePoly::init_style()
         error->all(FLERR,"Using pair lubricate with inconsistent "
                    "fix deform remap option");
     }
+    if (strstr(modify->fix[i]->style,"wall") != NULL) {
+      if (flagwall) 
+        error->all(FLERR,
+                   "Cannot use multiple fix wall commands with "
+                   "pair lubricate/poly");
+      flagwall = 1; // Walls exist
+      wallfix = (FixWall *) modify->fix[i];
+      if (wallfix->xflag) flagwall = 2; // Moving walls exist
+    }
+
     if (strstr(modify->fix[i]->style,"wall") != NULL){
       flagwall = 1; // Walls exist
       if (((FixWall *) modify->fix[i])->xflag ) {

src/fix_wall.cpp

@@ -182,7 +182,7 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) :
   }
 
   // set xflag if any wall positions are variable
-  // set vflag if any wall positions are variable
+  // set vflag if any wall positions or parameters are variable
   // set wstyle to VARIABLE if either epsilon or sigma is a variable
 
   vflag = xflag = 0;