more changes to fix rigid and fix poems

src/POEMS/fix_poems.cpp

@@ -267,6 +267,10 @@ FixPOEMS::FixPOEMS(LAMMPS *lmp, int narg, char **arg) :
 
   poems = new Workspace;
 
+  // compute per body forces and torques inside final_integrate() by default
+
+  earlyflag = 0;
+
   // print statistics
 
   int nsum = 0;
@@ -281,10 +285,6 @@ FixPOEMS::FixPOEMS(LAMMPS *lmp, int narg, char **arg) :
       fprintf(logfile,"%d clusters, %d bodies, %d joints, %d atoms\n",
               ncluster,nbody,njoint,nsum);
   }
-
-  // compute per body forces and torques inside final_integrate() by default
-
-  earlyflag = 0;
 }
 
 /* ----------------------------------------------------------------------
@@ -335,25 +335,6 @@ FixPOEMS::~FixPOEMS()
 
 /* ---------------------------------------------------------------------- */
 
-int FixPOEMS::modify_param(int narg, char **arg)
-{
-  if (strcmp(arg[0],"bodyforces") == 0) {
-    if (narg < 2)
-      error->all(FLERR,"Illegal fix_modify command");
-    if (strcmp(arg[1],"early") == 0)
-      earlyflag = 1;
-    else if (strcmp(arg[1],"late") == 0)
-      earlyflag = 0;
-    else
-      error->all(FLERR,"Illegal fix_modify command");
-    return 2;
-  }
-  else
-    return 0;
-}
-
-/* ---------------------------------------------------------------------- */
-
 int FixPOEMS::setmask()
 {
   int mask = 0;
@@ -374,19 +355,25 @@ void FixPOEMS::init()
   int i,ibody;
 
   // warn if more than one POEMS fix
+  // if earlyflag, warn if any post-force fixes come after POEMS fix
 
   int count = 0;
-  int myindex, myposition;
+  for (int i = 0; i < modify->nfix; i++)
-  for (i = 0; i < modify->nfix; i++)
+    if (strcmp(modify->fix[i]->style,"poems") == 0) count++;
-    if (strcmp(modify->fix[i]->style,"poems") == 0) {
+  if (count > 1 && comm->me == 0) error->warning(FLERR,"More than one fix poems");
-      count++;
+
-      if (strcmp(modify->fix[i]->id,this->id) == 0) {
+  if (earlyflag) {
-        myindex = i;
+    int pflag = 0;
-        myposition = count;
+    for (i = 0; i < modify->nfix; i++) {
+      if (strcmp(modify->fix[i]->style,"poems") == 0) pflag = 1;
+      if (pflag && (modify->fmask[i] & POST_FORCE) && 
+          !modify->fix[i]->rigid_flag) {
+        char str[128];
+        sprintf(str,"Fix %d alters forces after fix poems",modify->fix[i]->id);
+        error->warning(FLERR,str);
+      }
     }
   }
-  if (count > 1 && myposition == 1 && comm->me == 0)
-    error->warning(FLERR,"More than one fix poems");
 
   // error if npt,nph fix comes before rigid fix
 
@@ -400,29 +387,6 @@ void FixPOEMS::init()
         error->all(FLERR,"POEMS fix must come before NPT/NPH fix");
   }
 
-  // warn if fix poems preceeds non-rigid fixes with post-force tasks
-  // when computing body forces and torques in post_force() instead of final_integrate()
-
-  if (earlyflag) {
-    int has_post_force[modify->nfix - myindex];
-    count = 0;
-    for (i = myindex + 1; i < modify->nfix; i++)
-      if ( (modify->fmask[i] & POST_FORCE) && (!modify->fix[i]->rigid_flag) )
-        has_post_force[count++] = i;
-    if (count) {
-      FILE *p[2] = {screen, logfile};
-      for (int j = 0; j < 2; j++)
-        if (p[j]) {
-          fprintf(p[j],"WARNING: fix %s %s",id,style);
-          fprintf(p[j]," will add up forces before they are handled by:\n");
-          for (int k = 0; k < count; k++) {
-            Fix *fix = modify->fix[has_post_force[k]];
-            fprintf(p[j],"         => fix %s %s\n",fix->id,fix->style);
-          }
-        }
-    }
-  }
-
   // timestep info
 
   dtv = update->dt;
@@ -781,6 +745,13 @@ void FixPOEMS::initial_integrate(int vflag)
   set_xv();
 }
 
+/* ---------------------------------------------------------------------- */
+
+void FixPOEMS::post_force(int vflag)
+{
+  if (earlyflag) compute_forces_and_torques();
+}
+
 /* ----------------------------------------------------------------------
    compute fcm,torque on each rigid body
    only count joint atoms in 1st body
@@ -837,13 +808,6 @@ void FixPOEMS::compute_forces_and_torques()
   }
 }
 
-/* ---------------------------------------------------------------------- */
-
-void FixPOEMS::post_force(int vflag)
-{
-  if (earlyflag) compute_forces_and_torques();
-}
-
 /* ----------------------------------------------------------------------
    update vcm,omega by last 1/2 step
    set v of body atoms accordingly
@@ -1678,6 +1642,21 @@ int FixPOEMS::unpack_exchange(int nlocal, double *buf)
 
 /* ---------------------------------------------------------------------- */
 
+int FixPOEMS::modify_param(int narg, char **arg)
+{
+  if (strcmp(arg[0],"bodyforces") == 0) {
+    if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
+    if (strcmp(arg[1],"early") == 0) earlyflag = 1;
+    else if (strcmp(arg[1],"late") == 0) earlyflag = 0;
+    else error->all(FLERR,"Illegal fix_modify command");
+    return 2;
+  }
+
+  return 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
 void FixPOEMS::reset_dt()
 {
   dtv = update->dt;

src/POEMS/fix_poems.h

@@ -28,7 +28,6 @@ class FixPOEMS : public Fix  {
  public:
   FixPOEMS(class LAMMPS *, int narg, char **arg);
   ~FixPOEMS();
-  int modify_param(int, char **);
   int setmask();
   void init();
   void setup(int);
@@ -48,6 +47,7 @@ class FixPOEMS : public Fix  {
   void pre_neighbor();
   int dof(int);
   void deform(int);
+  int modify_param(int, char **);
   void reset_dt();
 
  private:
@@ -56,7 +56,6 @@ class FixPOEMS : public Fix  {
   double *step_respa;
   int nlevels_respa;
   double total_ke;
-
   int earlyflag;    // 1 if forces and torques are computed at post_force()
 
   // atom assignment to rigid bodies

src/RIGID/fix_rigid.cpp

@@ -694,7 +694,7 @@ int FixRigid::setmask()
   int mask = 0;
   mask |= INITIAL_INTEGRATE;
   mask |= FINAL_INTEGRATE;
-  if (langflag || earlyflag) mask |= POST_FORCE;
+  if (langflag) mask |= POST_FORCE;
   mask |= PRE_NEIGHBOR;
   mask |= INITIAL_INTEGRATE_RESPA;
   mask |= FINAL_INTEGRATE_RESPA;
@@ -2638,6 +2638,17 @@ int FixRigid::modify_param(int narg, char **arg)
     if (strcmp(arg[1],"early") == 0) earlyflag = 1;
     else if (strcmp(arg[1],"late") == 0) earlyflag = 0;
     else error->all(FLERR,"Illegal fix_modify command");
+
+    // reset fix mask
+    // must do here and not in init, 
+    // since modify.cpp::init() uses fix masks before calling fix::init()
+
+    for (int i = 0; i < modify->nfix; i++)
+      if (strcmp(modify->fix[i]->id,id) == 0) {
+        if (earlyflag) modify->fmask[i] |= POST_FORCE;
+        else if (!langflag) modify->fmask[i] &= ~POST_FORCE;
+        break;
+      }
     return 2;
   }
 

src/RIGID/fix_rigid_small.cpp

@@ -540,7 +540,7 @@ int FixRigidSmall::setmask()
   int mask = 0;
   mask |= INITIAL_INTEGRATE;
   mask |= FINAL_INTEGRATE;
-  if (langflag || earlyflag) mask |= POST_FORCE;
+  if (langflag) mask |= POST_FORCE;
   mask |= PRE_NEIGHBOR;
   mask |= INITIAL_INTEGRATE_RESPA;
   mask |= FINAL_INTEGRATE_RESPA;
@@ -3428,6 +3428,18 @@ int FixRigidSmall::modify_param(int narg, char **arg)
     if (strcmp(arg[1],"early") == 0) earlyflag = 1;
     else if (strcmp(arg[1],"late") == 0) earlyflag = 0;
     else error->all(FLERR,"Illegal fix_modify command");
+
+    // reset fix mask
+    // must do here and not in init, 
+    // since modify.cpp::init() uses fix masks before calling fix::init()
+
+    for (int i = 0; i < modify->nfix; i++)
+      if (strcmp(modify->fix[i]->id,id) == 0) {
+        if (earlyflag) modify->fmask[i] |= POST_FORCE;
+        else if (!langflag) modify->fmask[i] &= ~POST_FORCE;
+        break;
+      }
+
     return 2;
   }