git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5047 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/fix_addforce.cpp

@@ -16,6 +16,7 @@
 #include "fix_addforce.h"
 #include "atom.h"
 #include "update.h"
+#include "modify.h"
 #include "domain.h"
 #include "region.h"
 #include "respa.h"
@@ -248,10 +249,14 @@ void FixAddForce::post_force(int vflag)
 	f[i][2] += zvalue;
       }
 
-  // variable force
+  // variable force, wrap with clear/add
   // potential energy = evar if defined, else 0.0
+  // wrap with clear/add
 
   } else {
+
+    modify->clearstep_compute();
+
     if (xstyle == EQUAL) xvalue = input->variable->compute_equal(xvar);
     else if (xstyle == ATOM)
       input->variable->compute_atom(xvar,igroup,&sforce[0][0],4,0);
@@ -264,6 +269,8 @@ void FixAddForce::post_force(int vflag)
     if (estyle == ATOM)
       input->variable->compute_atom(evar,igroup,&sforce[0][3],4,0);
 
+    modify->addstep_compute(update->ntimestep + 1);
+
     for (int i = 0; i < nlocal; i++)
       if (mask[i] & groupbit) {
 	if (iregion >= 0 && 

src/fix_aveforce.cpp

@@ -17,6 +17,7 @@
 #include "fix_aveforce.h"
 #include "atom.h"
 #include "update.h"
+#include "modify.h"
 #include "domain.h"
 #include "region.h"
 #include "respa.h"
@@ -206,6 +207,7 @@ void FixAveForce::post_force(int vflag)
 
   // average the force on participating atoms
   // add in requested amount, computed via variable evaluation if necessary
+  // wrap variable evaluation with clear/add
 
   MPI_Allreduce(foriginal,foriginal_all,4,MPI_DOUBLE,MPI_SUM,world);
 
@@ -213,9 +215,11 @@ void FixAveForce::post_force(int vflag)
   if (ncount == 0) return;
 
   if (varflag == EQUAL) {
+    modify->clearstep_compute();
     if (xstyle == EQUAL) xvalue = input->variable->compute_equal(xvar);
     if (ystyle == EQUAL) yvalue = input->variable->compute_equal(yvar);
     if (zstyle == EQUAL) zvalue = input->variable->compute_equal(zvar);
+    modify->addstep_compute(update->ntimestep + 1);
   }
 
   double fave[3];

src/fix_efield.cpp

@@ -21,6 +21,7 @@
 #include "fix_efield.h"
 #include "atom.h"
 #include "update.h"
+#include "modify.h"
 #include "force.h"
 #include "respa.h"
 #include "input.h"
@@ -176,7 +177,12 @@ void FixEfield::post_force(int vflag)
 	f[i][2] += q[i]*ez;
       }
 
+  // variable efield, wrap with clear/add
+
   } else {
+
+    modify->clearstep_compute();
+
     if (xstyle == EQUAL) ex = qe2f * input->variable->compute_equal(xvar);
     else if (xstyle == ATOM)
       input->variable->compute_atom(xvar,igroup,&efield[0][0],3,0);
@@ -187,6 +193,8 @@ void FixEfield::post_force(int vflag)
     else if (zstyle == ATOM)
       input->variable->compute_atom(zvar,igroup,&efield[0][2],3,0);
 
+    modify->addstep_compute(update->ntimestep + 1);
+
     for (int i = 0; i < nlocal; i++)
       if (mask[i] & groupbit) {
 	if (xstyle == ATOM) f[i][0] += qe2f * q[i]*efield[i][0];

src/fix_indent.cpp

@@ -25,6 +25,7 @@
 #include "domain.h"
 #include "lattice.h"
 #include "update.h"
+#include "modify.h"
 #include "output.h"
 #include "respa.h"
 #include "error.h"
@@ -81,6 +82,9 @@ FixIndent::FixIndent(LAMMPS *lmp, int narg, char **arg) :
     else if (cdim == 2 && !pstr) pvalue *= zscale;
   } else error->all("Illegal fix indent command");
 
+  varflag = 0;
+  if (xstr || ystr || zstr || rstr || pstr) varflag = 1;
+
   indenter_flag = 0;
   indenter[0] = indenter[1] = indenter[2] = indenter[3] = 0.0;
 }
@@ -172,6 +176,9 @@ void FixIndent::min_setup(int vflag)
 void FixIndent::post_force(int vflag)
 {
   // indenter values, 0 = energy, 1-3 = force components
+  // wrap variable evaluations with clear/add
+  
+  if (varflag) modify->clearstep_compute();
 
   indenter_flag = 0;
   indenter[0] = indenter[1] = indenter[2] = indenter[3] = 0.0;
@@ -237,7 +244,7 @@ void FixIndent::post_force(int vflag)
     // ctr = current indenter axis
     // remap into periodic box
     // 3rd coord is just near box for remap(), since isn't used
-	      
+	   
     double ctr[3];
     if (cdim == 0) {
       ctr[0] = domain->boxlo[0];
@@ -335,6 +342,8 @@ void FixIndent::post_force(int vflag)
 	indenter[cdim+1] -= fatom;
       }
   }
+
+  if (varflag) modify->addstep_compute(update->ntimestep + 1);
 }
 
 /* ---------------------------------------------------------------------- */

src/fix_indent.h

@@ -46,7 +46,7 @@ class FixIndent : public Fix {
   double xvalue,yvalue,zvalue,rvalue,pvalue;
   int indenter_flag,planeside;
   double indenter[4],indenter_all[4];
-  int cdim;
+  int cdim,varflag;
   int nlevels_respa;
 
   void options(int, char **);

src/fix_move.cpp

@@ -18,6 +18,7 @@
 #include "atom.h"
 #include "group.h"
 #include "update.h"
+#include "modify.h"
 #include "force.h"
 #include "domain.h"
 #include "lattice.h"
@@ -569,7 +570,9 @@ void FixMove::initial_integrate(int vflag)
       }
     }
 
-    // pre-compute variable values
+    // pre-compute variable values, wrap with clear/add
+
+    modify->clearstep_compute();
 
     if (xvarstr) {
       if (xvarstyle == EQUAL) dx = input->variable->compute_equal(xvar);
@@ -596,6 +599,8 @@ void FixMove::initial_integrate(int vflag)
       else input->variable->compute_atom(vzvar,igroup,&velocity[0][2],3,0);
     }
 
+    modify->addstep_compute(update->ntimestep + 1);
+
     // update x,v
 
     for (int i = 0; i < nlocal; i++) {

src/fix_setforce.cpp

@@ -16,6 +16,7 @@
 #include "fix_setforce.h"
 #include "atom.h"
 #include "update.h"
+#include "modify.h"
 #include "domain.h"
 #include "region.h"
 #include "respa.h"
@@ -222,7 +223,12 @@ void FixSetForce::post_force(int vflag)
 	if (zstyle) f[i][2] = zvalue;
       }
 
+  // variable force, wrap with clear/add
+
   } else {
+
+    modify->clearstep_compute();
+
     if (xstyle == EQUAL) xvalue = input->variable->compute_equal(xvar);
     else if (xstyle == ATOM)
       input->variable->compute_atom(xvar,igroup,&sforce[0][0],3,0);
@@ -233,6 +239,8 @@ void FixSetForce::post_force(int vflag)
     else if (zstyle == ATOM)
       input->variable->compute_atom(zvar,igroup,&sforce[0][2],3,0);
 
+    modify->addstep_compute(update->ntimestep + 1);
+
     for (int i = 0; i < nlocal; i++)
       if (mask[i] & groupbit) {
 	if (iregion >= 0 && 

src/fix_setforce.h

@@ -45,7 +45,7 @@ class FixSetForce : public Fix {
   char *idregion;
   int xvar,yvar,zvar,xstyle,ystyle,zstyle;
   double foriginal[3],foriginal_all[3];
-  int force_flag;
+  int varany,force_flag;
   int nlevels_respa;
 
   int maxatom;

src/fix_wall.cpp

@@ -21,6 +21,7 @@
 #include "domain.h"
 #include "lattice.h"
 #include "update.h"
+#include "modify.h"
 #include "respa.h"
 #include "error.h"
 
@@ -145,10 +146,11 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) :
     }
   }
 
-  // set time_depend if any wall positions are variable
+  // set time_depend and varflag if any wall positions are variable
 
+  varflag = 0;
   for (int m = 0; m < nwall; m++)
-    if (wallstyle[m] == VARIABLE) time_depend = 1;
+    if (wallstyle[m] == VARIABLE) time_depend = varflag = 1;
 
   eflag = 0;
   for (int m = 0; m <= nwall; m++) ewall[m] = 0.0;
@@ -225,7 +227,9 @@ 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
+  // evaluate variable if necessary, wrap with clear/add
+
+  if (varflag) modify->clearstep_compute();
 
   double coord;
   for (int m = 0; m < nwall; m++) {
@@ -235,6 +239,8 @@ void FixWall::post_force(int vflag)
 
     wall_particle(m,wallwhich[m],coord);
   }
+
+  if (varflag) modify->addstep_compute(update->ntimestep + 1);
 }
 
 /* ---------------------------------------------------------------------- */

src/fix_wall.h

@@ -41,11 +41,10 @@ class FixWall : public Fix {
   double coord0[6],epsilon[6],sigma[6],cutoff[6];
   char *varstr[6];
   int varindex[6];
-  int eflag;
+  int eflag,varflag;
   double ewall[7],ewall_all[7];
   int nlevels_respa;
   double dt;
-  int time_origin;
 };
 
 }

src/fix_wall_reflect.cpp

@@ -16,6 +16,7 @@
 #include "fix_wall_reflect.h"
 #include "atom.h"
 #include "comm.h"
+#include "update.h"
 #include "modify.h"
 #include "domain.h"
 #include "lattice.h"
@@ -132,10 +133,11 @@ FixWallReflect::FixWallReflect(LAMMPS *lmp, int narg, char **arg) :
     }
   }
 
-  // set time_depend if any wall positions are variable
+  // set time_depend and varflag if any wall positions are variable
 
+  varflag = 0;
   for (int m = 0; m < nwall; m++)
-    if (wallstyle[m] == VARIABLE) time_depend = 1;
+    if (wallstyle[m] == VARIABLE) time_depend = varflag = 1;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -185,11 +187,16 @@ void FixWallReflect::post_integrate()
   int i,dim,side;
   double coord;
 
+  // coord = current position of wall
+  // evaluate variable if necessary, wrap with clear/add
+
   double **x = atom->x;
   double **v = atom->v;
   int *mask = atom->mask;
   int nlocal = atom->nlocal;
 
+  if (varflag) modify->clearstep_compute();
+
   for (int m = 0; m < nwall; m++) {
     if (wallstyle[m] == VARIABLE)
       coord = input->variable->compute_equal(varindex[m]);
@@ -213,4 +220,6 @@ void FixWallReflect::post_integrate()
 	}
       }
   }
+
+  if (varflag) modify->addstep_compute(update->ntimestep + 1);
 }

src/fix_wall_reflect.h

@@ -38,6 +38,7 @@ class FixWallReflect : public Fix {
   double coord0[6];
   char *varstr[6];
   int varindex[6];
+  int varflag;
 };
 
 }