Add files via upload

src/fix_wall_reflect.cpp

@@ -24,18 +24,24 @@
 #include "error.h"
 #include "force.h"
 
+
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
+
+
 /* ---------------------------------------------------------------------- */
 
 FixWallReflect::FixWallReflect(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg),
   nwall(0)
 { 
+  
+
   if (narg < 4) error->all(FLERR,"Illegal fix wall/reflect command");
 
-  if (strcmp(arg[2],"wall/reflect") == 0) { // child class can be stochastic
+  if (strcmp(arg[2],"wall/reflect/stochastic") == 0) return;// child class can be stochastic
+
 
   dynamic_group_allow = 1;
 
@@ -49,8 +55,7 @@ FixWallReflect::FixWallReflect(LAMMPS *lmp, int narg, char **arg) :
     if ((strcmp(arg[iarg],"xlo") == 0) || (strcmp(arg[iarg],"xhi") == 0) ||
         (strcmp(arg[iarg],"ylo") == 0) || (strcmp(arg[iarg],"yhi") == 0) ||
         (strcmp(arg[iarg],"zlo") == 0) || (strcmp(arg[iarg],"zhi") == 0)) {
-        if (iarg+2 > narg)
+      if (iarg+2 > narg) error->all(FLERR,"Illegal fix wall/reflect command");
-          error->all(FLERR,"Illegal fix wall/reflect command");
 
       int newwall;
       if (strcmp(arg[iarg],"xlo") == 0) newwall = XLO;
@@ -84,6 +89,7 @@ FixWallReflect::FixWallReflect(LAMMPS *lmp, int narg, char **arg) :
       nwall++;
       iarg += 2;
 
+
     } else if (strcmp(arg[iarg],"units") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal wall/reflect command");
       if (strcmp(arg[iarg+1],"box") == 0) scaleflag = 0;
@@ -139,7 +145,8 @@ FixWallReflect::FixWallReflect(LAMMPS *lmp, int narg, char **arg) :
   for (int m = 0; m < nwall; m++)
     if (wallstyle[m] == VARIABLE) varflag = 1;
 }
-}
+
+
 
 /* ---------------------------------------------------------------------- */
 
@@ -193,6 +200,8 @@ void FixWallReflect::post_integrate()
   // coord = current position of wall
   // evaluate variable if necessary, wrap with clear/add
 
+
+
   if (varflag) modify->clearstep_compute();
 
   for (int m = 0; m < nwall; m++) {
@@ -203,8 +212,10 @@ void FixWallReflect::post_integrate()
       else coord *= zscale;
     } else coord = coord0[m];
 
+
     wall_particle(m,wallwhich[m],coord);
 
+
   if (varflag) modify->addstep_compute(update->ntimestep + 1);
 }
 }
@@ -221,7 +232,7 @@ void FixWallReflect::wall_particle(int m, int which, double coord)
     dim = which / 2;
     side = which % 2;
 
-  for (i = 0; i < nlocal; i++) {
+    for (i = 0; i < nlocal; i++)
       if (mask[i] & groupbit) {
 
         if (side == 0) {
@@ -237,4 +248,3 @@ void FixWallReflect::wall_particle(int m, int which, double coord)
         }
       }
 }
-}