git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10713 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/compute_reduce.cpp

@@ -195,7 +195,8 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) :
                      "calculate a per-atom array");
         if (argindex[i] &&
             argindex[i] > modify->compute[icompute]->size_peratom_cols)
-          error->all(FLERR,"Compute reduce compute array is accessed out-of-range");
+          error->all(FLERR,
+                     "Compute reduce compute array is accessed out-of-range");
       } else if (modify->compute[icompute]->local_flag) {
         flavor[i] = LOCAL;
         if (argindex[i] == 0 &&
@@ -207,8 +208,10 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) :
                      "calculate a local array");
         if (argindex[i] &&
             argindex[i] > modify->compute[icompute]->size_local_cols)
-          error->all(FLERR,"Compute reduce compute array is accessed out-of-range");
+          error->all(FLERR,
-      } else error->all(FLERR,"Compute reduce compute calculates global values");
+                     "Compute reduce compute array is accessed out-of-range");
+      } else error->all(FLERR,
+                        "Compute reduce compute calculates global values");
 
     } else if (which[i] == FIX) {
       int ifix = modify->find_fix(ids[i]);

src/respa.cpp

@@ -250,14 +250,6 @@ void Respa::init()
   if (modify->nfix == 0 && comm->me == 0)
     error->warning(FLERR,"No fixes defined, atoms won't move");
 
-  // warn about incorrect pressures when using rRESPA with fix SHAKE
-
-  int shakeflag = 0;
-  for (int i = 0; i < modify->nfix; i++)
-    if (strcmp(modify->fix[i]->style,"shake") == 0) shakeflag = 1;
-  if (shakeflag && comm->me == 0)
-    error->warning(FLERR,"Fix shake with rRESPA computes invalid pressures");
-
   // create fix needed for storing atom-based respa level forces
   // will delete it at end of run
 

src/velocity.cpp

@@ -26,6 +26,9 @@
 #include "variable.h"
 #include "force.h"
 #include "modify.h"
+#include "fix.h"
+#include "fix_rigid.h"
+#include "fix_rigid_small.h"
 #include "compute.h"
 #include "compute_temp.h"
 #include "random_park.h"
@@ -86,6 +89,7 @@ void Velocity::command(int narg, char **arg)
   rotation_flag = 0;
   loop_flag = ALL;
   scale_flag = 1;
+  rfix = -1;
 
   // read options from end of input line
   // change defaults as options specify
@@ -617,13 +621,41 @@ void Velocity::ramp(int narg, char **arg)
 
 /* ----------------------------------------------------------------------
    zero linear or angular momentum of a group
+   if using rigid/small requires init of entire system since
+      its methods perform forward/reverse comm,
+      comm::init needs neighbor::init needs pair::init needs kspace::init, etc
+      also requires setup_pre_neighbor call to setup bodies
 ------------------------------------------------------------------------- */
 
 void Velocity::zero(int narg, char **arg)
 {
-  if (strcmp(arg[0],"linear") == 0) zero_momentum();
+  if (strcmp(arg[0],"linear") == 0) {
-  else if (strcmp(arg[0],"angular") == 0) zero_rotation();
+    if (rfix < 0) zero_momentum();
-  else error->all(FLERR,"Illegal velocity command");
+    else {
+      if (strcmp(modify->fix[rfix]->style,"rigid") == 0)
+        ((FixRigid *) modify->fix[rfix])->zero_momentum(igroup);
+      else if (strcmp(modify->fix[rfix]->style,"rigid/small") == 0) {
+        lmp->init();
+        ((FixRigidSmall *) modify->fix[rfix])->setup_pre_neighbor();
+        ((FixRigidSmall *) modify->fix[rfix])->zero_momentum(igroup);
+      }
+      else error->all(FLERR,"Velocity rigid used with non-rigid fix-ID");
+    }
+
+  } else if (strcmp(arg[0],"angular") == 0) {
+    if (rfix < 0) zero_rotation();
+    else {
+      if (strcmp(modify->fix[rfix]->style,"rigid") == 0)
+        ((FixRigid *) modify->fix[rfix])->zero_rotation(igroup);
+      else if (strcmp(modify->fix[rfix]->style,"rigid/small") == 0) {
+        lmp->init();
+        ((FixRigidSmall *) modify->fix[rfix])->setup_pre_neighbor();
+        ((FixRigidSmall *) modify->fix[rfix])->zero_rotation(igroup);
+      }
+      else error->all(FLERR,"Velocity rigid used with non-rigid fix-ID");
+    }
+
+  } else error->all(FLERR,"Illegal velocity command");
 }
 
 /* ----------------------------------------------------------------------
@@ -654,10 +686,10 @@ void Velocity::rescale(double t_old, double t_new)
 
 void Velocity::zero_momentum()
 {
-  // cannot have 0 atoms in group
+  // cannot have no atoms in group
 
   if (group->count(igroup) == 0)
-    error->all(FLERR,"Cannot zero momentum of 0 atoms");
+    error->all(FLERR,"Cannot zero momentum of no atoms");
 
   // compute velocity of center-of-mass of group
 
@@ -687,10 +719,10 @@ void Velocity::zero_rotation()
 {
   int i;
 
-  // cannot have 0 atoms in group
+  // cannot have no atoms in group
 
   if (group->count(igroup) == 0)
-    error->all(FLERR,"Cannot zero momentum of 0 atoms");
+    error->all(FLERR,"Cannot zero momentum of no atoms");
 
   // compute omega (angular velocity) of group around center-of-mass
 
@@ -717,7 +749,7 @@ void Velocity::zero_rotation()
   for (i = 0; i < nlocal; i++)
     if (mask[i] & groupbit) {
       domain->unmap(x[i],image[i],unwrap);
-      dx = unwrap[0]- xcm[0];
+      dx = unwrap[0] - xcm[0];
       dy = unwrap[1] - xcm[1];
       dz = unwrap[2] - xcm[2];
       v[i][0] -= omega[1]*dz - omega[2]*dy;
@@ -779,6 +811,11 @@ void Velocity::options(int narg, char **arg)
       else if (strcmp(arg[iarg+1],"geom") == 0) loop_flag = GEOM;
       else error->all(FLERR,"Illegal velocity command");
       iarg += 2;
+    } else if (strcmp(arg[iarg],"rigid") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal velocity command");
+      rfix = modify->find_fix(arg[iarg+1]);
+      if (rfix < 0) error->all(FLERR,"Fix ID for velocity does not exist");
+      iarg += 2;
     } else if (strcmp(arg[iarg],"units") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal velocity command");
       if (strcmp(arg[iarg+1],"box") == 0) scale_flag = 0;

src/velocity.h

@@ -35,7 +35,7 @@ class Velocity : protected Pointers {
  private:
   int igroup,groupbit;
   int style;
-  int dist_flag,sum_flag,momentum_flag,rotation_flag,loop_flag,scale_flag;
+  int dist_flag,sum_flag,momentum_flag,rotation_flag,loop_flag,scale_flag,rfix;
   double xscale,yscale,zscale;
   class Compute *temperature;