git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9295 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/FLD/pair_brownian.cpp

@@ -115,8 +115,8 @@ void PairBrownian::compute(int eflag, int vflag)
         for (int m = 0; m < wallfix->nwall; m++){
           int dim = wallfix->wallwhich[m] / 2;
           int side = wallfix->wallwhich[m] % 2;
-          if (wallfix->wallstyle[m] == VARIABLE){
+          if (wallfix->xstyle[m] == VARIABLE){
-            wallcoord = input->variable->compute_equal(wallfix->varindex[m]);
+            wallcoord = input->variable->compute_equal(wallfix->xindex[m]);
           }
           else wallcoord = wallfix->coord0[m];
           if (side == 0) walllo[dim] = wallcoord;
@@ -503,7 +503,7 @@ void PairBrownian::init_style()
       flagdeform = 1;
     else if (strstr(modify->fix[i]->style,"wall") != NULL){
       flagwall = 1; // Walls exist
-      if (((FixWall *) modify->fix[i])->varflag ) {
+      if (((FixWall *) modify->fix[i])->xflag ) {
         flagwall = 2; // Moving walls exist
         wallfix = (FixWall *) modify->fix[i];
       }
@@ -523,10 +523,10 @@ void PairBrownian::init_style()
     for (int m = 0; m < wallfix->nwall; m++){
       int dim = wallfix->wallwhich[m] / 2;
       int side = wallfix->wallwhich[m] % 2;
-      if (wallfix->wallstyle[m] == VARIABLE){
+      if (wallfix->xstyle[m] == VARIABLE){
-        wallfix->varindex[m] = input->variable->find(wallfix->varstr[m]);
+        wallfix->xindex[m] = input->variable->find(wallfix->xstr[m]);
         // Since fix->wall->init happens after pair->init_style
-        wallcoord = input->variable->compute_equal(wallfix->varindex[m]);
+        wallcoord = input->variable->compute_equal(wallfix->xindex[m]);
       }
 
       else wallcoord = wallfix->coord0[m];

src/FLD/pair_brownian_poly.cpp

@@ -101,8 +101,8 @@ void PairBrownianPoly::compute(int eflag, int vflag)
         for (int m = 0; m < wallfix->nwall; m++){
           int dim = wallfix->wallwhich[m] / 2;
           int side = wallfix->wallwhich[m] % 2;
-          if (wallfix->wallstyle[m] == VARIABLE){
+          if (wallfix->xstyle[m] == VARIABLE){
-            wallcoord = input->variable->compute_equal(wallfix->varindex[m]);
+            wallcoord = input->variable->compute_equal(wallfix->xindex[m]);
           }
           else wallcoord = wallfix->coord0[m];
           if (side == 0) walllo[dim] = wallcoord;
@@ -363,10 +363,10 @@ void PairBrownianPoly::init_style()
     for (int m = 0; m < wallfix->nwall; m++){
       int dim = wallfix->wallwhich[m] / 2;
       int side = wallfix->wallwhich[m] % 2;
-      if (wallfix->wallstyle[m] == VARIABLE){
+      if (wallfix->xstyle[m] == VARIABLE){
-        wallfix->varindex[m] = input->variable->find(wallfix->varstr[m]);
+        wallfix->xindex[m] = input->variable->find(wallfix->xstr[m]);
         // Since fix->wall->init happens after pair->init_style
-        wallcoord = input->variable->compute_equal(wallfix->varindex[m]);
+        wallcoord = input->variable->compute_equal(wallfix->xindex[m]);
       }
 
       else wallcoord = wallfix->coord0[m];

src/FLD/pair_lubricate.cpp

@@ -181,8 +181,8 @@ void PairLubricate::compute(int eflag, int vflag)
          for (int m = 0; m < wallfix->nwall; m++){
            int dim = wallfix->wallwhich[m] / 2;
            int side = wallfix->wallwhich[m] % 2;
-           if (wallfix->wallstyle[m] == VARIABLE){
+           if (wallfix->xstyle[m] == VARIABLE){
-             wallcoord = input->variable->compute_equal(wallfix->varindex[m]);
+             wallcoord = input->variable->compute_equal(wallfix->xindex[m]);
            }
            else wallcoord = wallfix->coord0[m];
            if (side == 0) walllo[dim] = wallcoord;
@@ -597,7 +597,7 @@ void PairLubricate::init_style()
     }
     if (strstr(modify->fix[i]->style,"wall") != NULL){
       flagwall = 1; // Walls exist
-      if (((FixWall *) modify->fix[i])->varflag ) {
+      if (((FixWall *) modify->fix[i])->xflag ) {
         flagwall = 2; // Moving walls exist
         wallfix = (FixWall *) modify->fix[i];
       }
@@ -619,10 +619,10 @@ void PairLubricate::init_style()
     for (int m = 0; m < wallfix->nwall; m++){
       int dim = wallfix->wallwhich[m] / 2;
       int side = wallfix->wallwhich[m] % 2;
-      if (wallfix->wallstyle[m] == VARIABLE){
+      if (wallfix->xstyle[m] == VARIABLE){
-        wallfix->varindex[m] = input->variable->find(wallfix->varstr[m]);
+        wallfix->xindex[m] = input->variable->find(wallfix->xstr[m]);
         //Since fix->wall->init happens after pair->init_style
-        wallcoord = input->variable->compute_equal(wallfix->varindex[m]);
+        wallcoord = input->variable->compute_equal(wallfix->xindex[m]);
       }
 
       else wallcoord = wallfix->coord0[m];

src/FLD/pair_lubricateU.cpp

@@ -627,8 +627,8 @@ void PairLubricateU::compute_Fh(double **x)
          for (int m = 0; m < wallfix->nwall; m++){
            int dim = wallfix->wallwhich[m] / 2;
            int side = wallfix->wallwhich[m] % 2;
-           if (wallfix->wallstyle[m] == VARIABLE){
+           if (wallfix->xstyle[m] == VARIABLE){
-             wallcoord = input->variable->compute_equal(wallfix->varindex[m]);
+             wallcoord = input->variable->compute_equal(wallfix->xindex[m]);
            }
            else wallcoord = wallfix->coord0[m];
            if (side == 0) walllo[dim] = wallcoord;
@@ -866,8 +866,8 @@ void PairLubricateU::compute_RU()
          for (int m = 0; m < wallfix->nwall; m++){
            int dim = wallfix->wallwhich[m] / 2;
            int side = wallfix->wallwhich[m] % 2;
-           if (wallfix->wallstyle[m] == VARIABLE){
+           if (wallfix->xstyle[m] == VARIABLE){
-             wallcoord = input->variable->compute_equal(wallfix->varindex[m]);
+             wallcoord = input->variable->compute_equal(wallfix->xindex[m]);
            }
            else wallcoord = wallfix->coord0[m];
            if (side == 0) walllo[dim] = wallcoord;
@@ -1143,8 +1143,8 @@ void PairLubricateU::compute_RU(double **x)
          for (int m = 0; m < wallfix->nwall; m++){
            int dim = wallfix->wallwhich[m] / 2;
            int side = wallfix->wallwhich[m] % 2;
-           if (wallfix->wallstyle[m] == VARIABLE){
+           if (wallfix->xstyle[m] == VARIABLE){
-             wallcoord = input->variable->compute_equal(wallfix->varindex[m]);
+             wallcoord = input->variable->compute_equal(wallfix->xindex[m]);
            }
            else wallcoord = wallfix->coord0[m];
            if (side == 0) walllo[dim] = wallcoord;
@@ -1879,7 +1879,7 @@ void PairLubricateU::init_style()
       flagdeform = 1;
     else if (strstr(modify->fix[i]->style,"wall") != NULL){
       flagwall = 1; // Walls exist
-      if (((FixWall *) modify->fix[i])->varflag ) {
+      if (((FixWall *) modify->fix[i])->xflag ) {
         flagwall = 2; // Moving walls exist
         wallfix = (FixWall *) modify->fix[i];
       }
@@ -1899,10 +1899,10 @@ void PairLubricateU::init_style()
     for (int m = 0; m < wallfix->nwall; m++){
       int dim = wallfix->wallwhich[m] / 2;
       int side = wallfix->wallwhich[m] % 2;
-      if (wallfix->wallstyle[m] == VARIABLE){
+      if (wallfix->xstyle[m] == VARIABLE){
-        wallfix->varindex[m] = input->variable->find(wallfix->varstr[m]);
+        wallfix->xindex[m] = input->variable->find(wallfix->xstr[m]);
         //Since fix->wall->init happens after pair->init_style
-        wallcoord = input->variable->compute_equal(wallfix->varindex[m]);
+        wallcoord = input->variable->compute_equal(wallfix->xindex[m]);
       }
 
       else wallcoord = wallfix->coord0[m];

src/FLD/pair_lubricateU_poly.cpp

@@ -379,8 +379,8 @@ void PairLubricateUPoly::compute_Fh(double **x)
          for (int m = 0; m < wallfix->nwall; m++){
            int dim = wallfix->wallwhich[m] / 2;
            int side = wallfix->wallwhich[m] % 2;
-           if (wallfix->wallstyle[m] == VARIABLE){
+           if (wallfix->xstyle[m] == VARIABLE){
-             wallcoord = input->variable->compute_equal(wallfix->varindex[m]);
+             wallcoord = input->variable->compute_equal(wallfix->xindex[m]);
            }
            else wallcoord = wallfix->coord0[m];
            if (side == 0) walllo[dim] = wallcoord;
@@ -660,8 +660,8 @@ void PairLubricateUPoly::compute_RU(double **x)
          for (int m = 0; m < wallfix->nwall; m++){
            int dim = wallfix->wallwhich[m] / 2;
            int side = wallfix->wallwhich[m] % 2;
-           if (wallfix->wallstyle[m] == VARIABLE){
+           if (wallfix->xstyle[m] == VARIABLE){
-             wallcoord = input->variable->compute_equal(wallfix->varindex[m]);
+             wallcoord = input->variable->compute_equal(wallfix->xindex[m]);
            }
            else wallcoord = wallfix->coord0[m];
            if (side == 0) walllo[dim] = wallcoord;
@@ -1212,7 +1212,7 @@ void PairLubricateUPoly::init_style()
       flagdeform = 1;
     else if (strstr(modify->fix[i]->style,"wall") != NULL){
       flagwall = 1; // Walls exist
-      if (((FixWall *) modify->fix[i])->varflag ) {
+      if (((FixWall *) modify->fix[i])->xflag ) {
         flagwall = 2; // Moving walls exist
         wallfix = (FixWall *) modify->fix[i];
       }
@@ -1233,10 +1233,10 @@ void PairLubricateUPoly::init_style()
     for (int m = 0; m < wallfix->nwall; m++){
       int dim = wallfix->wallwhich[m] / 2;
       int side = wallfix->wallwhich[m] % 2;
-      if (wallfix->wallstyle[m] == VARIABLE){
+      if (wallfix->xstyle[m] == VARIABLE){
-        wallfix->varindex[m] = input->variable->find(wallfix->varstr[m]);
+        wallfix->xindex[m] = input->variable->find(wallfix->xstr[m]);
         //Since fix->wall->init happens after pair->init_style
-        wallcoord = input->variable->compute_equal(wallfix->varindex[m]);
+        wallcoord = input->variable->compute_equal(wallfix->xindex[m]);
       }
 
       else wallcoord = wallfix->coord0[m];

src/FLD/pair_lubricate_poly.cpp

@@ -165,8 +165,8 @@ void PairLubricatePoly::compute(int eflag, int vflag)
          for (int m = 0; m < wallfix->nwall; m++){
            int dim = wallfix->wallwhich[m] / 2;
            int side = wallfix->wallwhich[m] % 2;
-           if (wallfix->wallstyle[m] == VARIABLE){
+           if (wallfix->xstyle[m] == VARIABLE){
-             wallcoord = input->variable->compute_equal(wallfix->varindex[m]);
+             wallcoord = input->variable->compute_equal(wallfix->xindex[m]);
            }
            else wallcoord = wallfix->coord0[m];
            if (side == 0) walllo[dim] = wallcoord;
@@ -492,7 +492,7 @@ void PairLubricatePoly::init_style()
     }
     if (strstr(modify->fix[i]->style,"wall") != NULL){
       flagwall = 1; // Walls exist
-      if (((FixWall *) modify->fix[i])->varflag ) {
+      if (((FixWall *) modify->fix[i])->xflag ) {
         flagwall = 2; // Moving walls exist
         wallfix = (FixWall *) modify->fix[i];
       }
@@ -511,10 +511,10 @@ void PairLubricatePoly::init_style()
     for (int m = 0; m < wallfix->nwall; m++){
       int dim = wallfix->wallwhich[m] / 2;
       int side = wallfix->wallwhich[m] % 2;
-      if (wallfix->wallstyle[m] == VARIABLE){
+      if (wallfix->xstyle[m] == VARIABLE){
-        wallfix->varindex[m] = input->variable->find(wallfix->varstr[m]);
+        wallfix->xindex[m] = input->variable->find(wallfix->xstr[m]);
         //Since fix->wall->init happens after pair->init_style
-        wallcoord = input->variable->compute_equal(wallfix->varindex[m]);
+        wallcoord = input->variable->compute_equal(wallfix->xindex[m]);
       }
       else wallcoord = wallfix->coord0[m];
 

src/fix_wall.cpp

@@ -49,6 +49,8 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) :
   fldflag = 0;
   int pbcflag = 0;
 
+  for (int i = 0; i < 6; i++) xstr[i] = estr[i] = sstr[i] = NULL;
+
   int iarg = 3;
   while (iarg < narg) {
     if ((strcmp(arg[iarg],"xlo") == 0) || (strcmp(arg[iarg],"xhi") == 0) ||
@@ -70,23 +72,41 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) :
 
       wallwhich[nwall] = newwall;
       if (strcmp(arg[iarg+1],"EDGE") == 0) {
-        wallstyle[nwall] = EDGE;
+        xstyle[nwall] = EDGE;
         int dim = wallwhich[nwall] / 2;
         int side = wallwhich[nwall] % 2;
         if (side == 0) coord0[nwall] = domain->boxlo[dim];
         else coord0[nwall] = domain->boxhi[dim];
       } else if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) {
-        wallstyle[nwall] = VARIABLE;
+        xstyle[nwall] = VARIABLE;
         int n = strlen(&arg[iarg+1][2]) + 1;
-        varstr[nwall] = new char[n];
+        xstr[nwall] = new char[n];
-        strcpy(varstr[nwall],&arg[iarg+1][2]);
+        strcpy(xstr[nwall],&arg[iarg+1][2]);
       } else {
-        wallstyle[nwall] = CONSTANT;
+        xstyle[nwall] = CONSTANT;
         coord0[nwall] = atof(arg[iarg+1]);
       }
 
+      if (strstr(arg[iarg+2],"v_") == arg[iarg+2]) {
+        int n = strlen(&arg[iarg+2][2]) + 1;
+        estr[nwall] = new char[n];
+        strcpy(estr[nwall],&arg[iarg+2][2]);
+        estyle[nwall] = VARIABLE;
+      } else {
         epsilon[nwall] = atof(arg[iarg+2]);
+        estyle[nwall] = CONSTANT;
+      }
+
+      if (strstr(arg[iarg+3],"v_") == arg[iarg+3]) {
+        int n = strlen(&arg[iarg+3][2]) + 1;
+        sstr[nwall] = new char[n];
+        strcpy(sstr[nwall],&arg[iarg+3][2]);
+        sstyle[nwall] = VARIABLE;
+      } else {
         sigma[nwall] = atof(arg[iarg+3]);
+        sstyle[nwall] = CONSTANT;
+      }
+
       cutoff[nwall] = atof(arg[iarg+4]);
       nwall++;
       iarg += 5;
@@ -136,11 +156,11 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) :
     }
   }
 
-  // scale factors for CONSTANT and VARIABLE walls
+  // scale factors for wall position for CONSTANT and VARIABLE walls
 
   int flag = 0;
   for (int m = 0; m < nwall; m++)
-    if (wallstyle[m] != EDGE) flag = 1;
+    if (xstyle[m] != EDGE) flag = 1;
 
   if (flag) {
     if (scaleflag && domain->lattice == NULL)
@@ -154,18 +174,24 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) :
     else xscale = yscale = zscale = 1.0;
 
     for (int m = 0; m < nwall; m++) {
-      if (wallstyle[m] != CONSTANT) continue;
+      if (xstyle[m] != CONSTANT) continue;
       if (wallwhich[m] < YLO) coord0[m] *= xscale;
       else if (wallwhich[m] < ZLO) coord0[m] *= yscale;
       else coord0[m] *= zscale;
     }
   }
 
-  // set varflag if any wall positions are variable
+  // set xflag if any wall positions are variable
+  // set vflag if any wall positions are variable
+  // set wstyle to VARIABLE if either epsilon or sigma is a variable
 
-  varflag = 0;
+  vflag = xflag = 0;
-  for (int m = 0; m < nwall; m++)
+  for (int m = 0; m < nwall; m++) {
-    if (wallstyle[m] == VARIABLE) varflag = 1;
+    if (xstyle[m] == VARIABLE) xflag = 1;
+    if (xflag || estyle[m] == VARIABLE || sstyle[m] == VARIABLE) vflag = 1;
+    if (estyle[m] == VARIABLE || sstyle[m] == VARIABLE) wstyle[m] = VARIABLE;
+    else wstyle[m] = CONSTANT;
+  }
 
   eflag = 0;
   for (int m = 0; m <= nwall; m++) ewall[m] = 0.0;
@@ -175,8 +201,11 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) :
 
 FixWall::~FixWall()
 {
-  for (int m = 0; m < nwall; m++)
+  for (int m = 0; m < nwall; m++) {
-    if (wallstyle[m] == VARIABLE) delete [] varstr[m];
+    delete [] xstr[m];
+    delete [] estr[m];
+    delete [] sstr[m];
+  }
 }
 
 /* ---------------------------------------------------------------------- */
@@ -203,13 +232,28 @@ void FixWall::init()
   dt = update->dt;
 
   for (int m = 0; m < nwall; m++) {
-    if (wallstyle[m] != VARIABLE) continue;
+    if (xstyle[m] == VARIABLE) {
-    varindex[m] = input->variable->find(varstr[m]);
+      xindex[m] = input->variable->find(xstr[m]);
-    if (varindex[m] < 0)
+      if (xindex[m] < 0)
         error->all(FLERR,"Variable name for fix wall does not exist");
-    if (!input->variable->equalstyle(varindex[m]))
+      if (!input->variable->equalstyle(xindex[m]))
         error->all(FLERR,"Variable for fix wall is invalid style");
     }
+    if (estyle[m] == VARIABLE) {
+      eindex[m] = input->variable->find(estr[m]);
+      if (eindex[m] < 0)
+        error->all(FLERR,"Variable name for fix wall does not exist");
+      if (!input->variable->equalstyle(eindex[m]))
+        error->all(FLERR,"Variable for fix wall is invalid style");
+    }
+    if (sstyle[m] == VARIABLE) {
+      sindex[m] = input->variable->find(sstr[m]);
+      if (sindex[m] < 0)
+        error->all(FLERR,"Variable name for fix wall does not exist");
+      if (!input->variable->equalstyle(sindex[m]))
+        error->all(FLERR,"Variable for fix wall is invalid style");
+    }
+  }
 
   // setup coefficients
 
@@ -256,23 +300,31 @@ void FixWall::post_force(int vflag)
   for (int m = 0; m <= nwall; m++) ewall[m] = 0.0;
 
   // coord = current position of wall
-  // evaluate variable if necessary, wrap with clear/add
+  // evaluate variables if necessary, wrap with clear/add
+  // for epsilon/sigma variables need to re-invoke precompute()
 
-  if (varflag) modify->clearstep_compute();
+  if (vflag) modify->clearstep_compute();
 
   double coord;
   for (int m = 0; m < nwall; m++) {
-    if (wallstyle[m] == VARIABLE) {
+    if (xstyle[m] == VARIABLE) {
-      coord = input->variable->compute_equal(varindex[m]);
+      coord = input->variable->compute_equal(xindex[m]);
       if (wallwhich[m] < YLO) coord *= xscale;
       else if (wallwhich[m] < ZLO) coord *= yscale;
       else coord *= zscale;
     } else coord = coord0[m];
+    if (wstyle[m] == VARIABLE) {
+      if (estyle[m] == VARIABLE)
+        epsilon[m] = input->variable->compute_equal(eindex[m]);
+      if (sstyle[m] == VARIABLE)
+        sigma[m] = input->variable->compute_equal(sindex[m]);
+      precompute(m);
+    }
 
     wall_particle(m,wallwhich[m],coord);
   }
 
-  if (varflag) modify->addstep_compute(update->ntimestep + 1);
+  if (vflag) modify->addstep_compute(update->ntimestep + 1);
 }
 
 /* ---------------------------------------------------------------------- */

src/fix_wall.h

@@ -20,6 +20,14 @@ namespace LAMMPS_NS {
 
 class FixWall : public Fix {
  public:
+  int nwall;
+  int wallwhich[6];
+  double coord0[6];
+  int xflag;           // 1 if any wall position is a variable
+  int xstyle[6];
+  int xindex[6];
+  char *xstr[6];
+
   FixWall(class LAMMPS *, int, char **);
   virtual ~FixWall();
   int setmask();
@@ -36,20 +44,15 @@ class FixWall : public Fix {
   virtual void precompute(int) = 0;
   virtual void wall_particle(int, int, double) = 0;
 
-  int nwall;
-  int wallwhich[6];
-  double coord0[6];
-  int varflag;
-  int wallstyle[6];
-  int varindex[6];
-  char *varstr[6];
-
-
  protected:
   double epsilon[6],sigma[6],cutoff[6];
   double ewall[7],ewall_all[7];
   double xscale,yscale,zscale;
-  int eflag;
+  int estyle[6],sstyle[6],wstyle[6];
+  int eindex[6],sindex[6];
+  char *estr[6],*sstr[6];
+  int vflag;                  // 1 if any wall position,epsilon,sigma is a var
+  int eflag;                  // per-wall flag for energy summation
   int nlevels_respa;
   double dt;
   int fldflag;