git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10840 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/COLLOID/pair_colloid.cpp

@@ -25,9 +25,9 @@
 #include "force.h"
 #include "neighbor.h"
 #include "neigh_list.h"
+#include "math_special.h"
 #include "memory.h"
 #include "error.h"
-#include "math_special.h"
 
 using namespace LAMMPS_NS;
 using namespace MathSpecial;
@@ -141,7 +141,8 @@ void PairColloid::compute(int eflag, int vflag)
           evdwl = 2.0/9.0*fR *
             (1.0-(K[1]*(K[1]*(K[1]/3.0+3.0*K[2])+4.2*K[4])+K[2]*K[4]) *
              sigma6[itype][jtype]/K[6]) - offset[itype][jtype];
-        if (rsq <= K[1]) error->one(FLERR,"Overlapping small/large in pair colloid");
+        if (rsq <= K[1]) 
+          error->one(FLERR,"Overlapping small/large in pair colloid");
         break;
 
       case LARGE_LARGE:
@@ -179,7 +180,8 @@ void PairColloid::compute(int eflag, int vflag)
         if (eflag)
           evdwl += a12[itype][jtype]/6.0 *
             (2.0*K[0]*(K[7]+K[8])-log(K[8]/K[7])) - offset[itype][jtype];
-        if (r <= K[1]) error->one(FLERR,"Overlapping large/large in pair colloid");
+        if (r <= K[1]) 
+          error->one(FLERR,"Overlapping large/large in pair colloid");
         break;
       }
 

src/MISC/fix_efield.cpp

@@ -29,6 +29,7 @@
 #include "respa.h"
 #include "input.h"
 #include "variable.h"
+#include "region.h"
 #include "memory.h"
 #include "error.h"
 
@@ -42,7 +43,7 @@ enum{NONE,CONSTANT,EQUAL,ATOM};
 FixEfield::FixEfield(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg)
 {
-  if (narg != 6) error->all(FLERR,"Illegal fix efield command");
+  if (narg < 6) error->all(FLERR,"Illegal fix efield command");
 
   vector_flag = 1;
   scalar_flag = 1;
@@ -83,11 +84,22 @@ FixEfield::FixEfield(LAMMPS *lmp, int narg, char **arg) :
 
   // optional args
 
+  iregion = -1;
+  idregion = NULL;
   estr = NULL;
 
   int iarg = 6;
   while (iarg < narg) {
-    if (strcmp(arg[iarg],"energy") == 0) {
+    if (strcmp(arg[iarg],"region") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal fix efield command");
+      iregion = domain->find_region(arg[iarg+1]);
+      if (iregion == -1)
+        error->all(FLERR,"Region ID for fix efield does not exist");
+      int n = strlen(arg[iarg+1]) + 1;
+      idregion = new char[n];
+      strcpy(idregion,arg[iarg+1]);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"energy") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix efield command");
       if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) {
         int n = strlen(&arg[iarg+1][2]) + 1;
@@ -113,6 +125,7 @@ FixEfield::~FixEfield()
   delete [] ystr;
   delete [] zstr;
   delete [] estr;
+  delete [] idregion;
   memory->destroy(efield);
 }
 
@@ -172,6 +185,15 @@ void FixEfield::init()
     else error->all(FLERR,"Variable for fix efield is invalid style");
   } else estyle = NONE;
 
+
+  // set index and check validity of region
+
+  if (iregion >= 0) {
+    iregion = domain->find_region(idregion);
+    if (iregion == -1)
+      error->all(FLERR,"Region ID for fix aveforce does not exist");
+  }
+
   if (xstyle == ATOM || ystyle == ATOM || zstyle == ATOM)
     varflag = ATOM;
   else if (xstyle == EQUAL || ystyle == EQUAL || zstyle == EQUAL)
@@ -257,6 +279,9 @@ void FixEfield::post_force(int vflag)
     if (qflag) {
       for (int i = 0; i < nlocal; i++)
         if (mask[i] & groupbit) {
+          if (iregion >= 0 &&
+              !domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2]))
+            continue;
           fx = q[i]*ex;
           fy = q[i]*ey;
           fz = q[i]*ez;
@@ -281,6 +306,9 @@ void FixEfield::post_force(int vflag)
       double tx,ty,tz;
       for (int i = 0; i < nlocal; i++)
         if (mask[i] & groupbit) {
+          if (iregion >= 0 &&
+              !domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2]))
+            continue;
           tx = ez*mu[i][1] - ey*mu[i][2];
           ty = ex*mu[i][2] - ez*mu[i][0];
           tz = ey*mu[i][0] - ex*mu[i][1];
@@ -318,6 +346,9 @@ void FixEfield::post_force(int vflag)
     if (qflag) {
       for (int i = 0; i < nlocal; i++)
         if (mask[i] & groupbit) {
+          if (iregion >= 0 &&
+              !domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2]))
+            continue;
           if (xstyle == ATOM) fx = qe2f * q[i]*efield[i][0];
           else fx = q[i]*ex;
           f[i][0] += fx;
@@ -343,6 +374,9 @@ void FixEfield::post_force(int vflag)
       double tx,ty,tz;
       for (int i = 0; i < nlocal; i++)
         if (mask[i] & groupbit) {
+          if (iregion >= 0 &&
+              !domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2]))
+            continue;
           tx = ez*mu[i][1] - ey*mu[i][2];
           ty = ex*mu[i][2] - ez*mu[i][0];
           tz = ey*mu[i][0] - ex*mu[i][1];

src/MISC/fix_efield.h

@@ -41,8 +41,9 @@ class FixEfield : public Fix {
 
  private:
   double ex,ey,ez;
-  int varflag;
+  int varflag,iregion;;
   char *xstr,*ystr,*zstr,*estr;
+  char *idregion;
   int xvar,yvar,zvar,evar,xstyle,ystyle,zstyle,estyle;
   int nlevels_respa;
   double qe2f;
@@ -69,6 +70,10 @@ Self-explanatory.  Check the input script syntax and compare to the
 documentation for the command.  You can use -echo screen as a
 command-line option when running LAMMPS to see the offending line.
 
+E: Region ID for fix addforce does not exist
+
+Self-explanatory.
+
 E: Fix efield requires atom attribute q or mu
 
 Self-explanatory.