git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14506 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/GRANULAR/fix_pour.cpp

@@ -156,7 +156,7 @@ FixPour::FixPour(LAMMPS *lmp, int narg, char **arg) :
   memory->create(coords,natom_max,4,"pour:coords");
   memory->create(imageflags,natom_max,"pour:imageflags");
 
-  // find current max atom and molecule IDs if necessary
+  // find max atom and molecule IDs just once
 
   if (idnext) find_maxid();
 
@@ -385,7 +385,7 @@ void FixPour::pre_exchange()
   atom->nghost = 0;
   atom->avec->clear_bonus();
 
-  // find current max atom and molecule IDs if necessary
+  // find current max atom and molecule IDs on every insertion step
 
   if (!idnext) find_maxid();
 
@@ -737,12 +737,19 @@ void FixPour::find_maxid()
    return 1 if yes, 0 if no
    for ATOM mode, use delta with maximum size for inserted atoms
    for MOLECULE mode, use delta with max radius of inserted molecules
+   if ignore line/tri set, ignore line or tri particles
    account for PBC in overlap decision via outside() and minimum_image()
 ------------------------------------------------------------------------- */
 
 int FixPour::overlap(int i)
 {
   double delta;
+
+  if (ignoreflag) {
+    if (ignoreline && atom->line[i] >= 0) return 0;
+    if (ignoretri && atom->tri[i] >= 0) return 0;
+  }
+
   if (mode == ATOM) delta = atom->radius[i] + radius_max;
   else delta = atom->radius[i] + molradius_max;
 
@@ -860,6 +867,7 @@ void FixPour::options(int narg, char **arg)
   shakeflag = 0;
   idshake = NULL;
   idnext = 0;
+  ignoreflag = ignoreline = ignoretri = 0;
   dstyle = ONE;
   radius_max = radius_one = 0.5;
   radius_poly = frac_poly = NULL;
@@ -925,6 +933,13 @@ void FixPour::options(int narg, char **arg)
       else if (strcmp(arg[iarg+1],"next") == 0) idnext = 1;
       else error->all(FLERR,"Illegal fix pour command");
       iarg += 2;
+
+    } else if (strcmp(arg[iarg],"ignore") == 0) {
+      if (atom->line_flag) ignoreline = 1;
+      if (atom->tri_flag) ignoretri = 1;
+      if (ignoreline || ignoretri) ignoreflag = 1;
+      iarg += 1;
+
     } else if (strcmp(arg[iarg],"diam") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix pour command");
       if (strcmp(arg[iarg+1],"one") == 0) {
@@ -938,6 +953,7 @@ void FixPour::options(int narg, char **arg)
         dstyle = RANGE;
         radius_lo = 0.5 * force->numeric(FLERR,arg[iarg+2]);
         radius_hi = 0.5 * force->numeric(FLERR,arg[iarg+3]);
+        if (radius_lo > radius_hi) error->all(FLERR,"Illegal fix pour command");
         radius_max = radius_hi;
         iarg += 4;
       } else if (strcmp(arg[iarg+1],"poly") == 0) {
@@ -968,6 +984,7 @@ void FixPour::options(int narg, char **arg)
       if (iarg+3 > narg) error->all(FLERR,"Illegal fix pour command");
       density_lo = force->numeric(FLERR,arg[iarg+1]);
       density_hi = force->numeric(FLERR,arg[iarg+2]);
+      if (density_lo > density_hi) error->all(FLERR,"Illegal fix pour command");
       iarg += 3;
     } else if (strcmp(arg[iarg],"vol") == 0) {
       if (iarg+3 > narg) error->all(FLERR,"Illegal fix pour command");
@@ -985,6 +1002,8 @@ void FixPour::options(int narg, char **arg)
         vxhi = force->numeric(FLERR,arg[iarg+2]);
         vylo = force->numeric(FLERR,arg[iarg+3]);
         vyhi = force->numeric(FLERR,arg[iarg+4]);
+        if (vxlo > vxhi || vylo > vyhi) 
+          error->all(FLERR,"Illegal fix pour command");
         vz = force->numeric(FLERR,arg[iarg+5]);
         iarg += 6;
       } else {
@@ -993,6 +1012,7 @@ void FixPour::options(int narg, char **arg)
         vxhi = force->numeric(FLERR,arg[iarg+2]);
         vy = force->numeric(FLERR,arg[iarg+3]);
         vz = 0.0;
+        if (vxlo > vxhi) error->all(FLERR,"Illegal fix pour command");
         iarg += 4;
       }
     } else error->all(FLERR,"Illegal fix pour command");

src/atom_vec_tri.cpp

@@ -41,7 +41,7 @@ AtomVecTri::AtomVecTri(LAMMPS *lmp) : AtomVec(lmp)
   size_forward = 7;
   size_reverse = 6;
   size_border = 26;
-  size_velocity = 6;
+  size_velocity = 9;
   size_data_atom = 8;
   size_data_vel = 7;
   size_data_bonus = 10;
@@ -49,7 +49,9 @@ AtomVecTri::AtomVecTri(LAMMPS *lmp) : AtomVec(lmp)
 
   atom->tri_flag = 1;
   atom->molecule_flag = atom->rmass_flag = 1;
-  atom->radius_flag = atom->angmom_flag = atom->torque_flag = 1;
+  atom->radius_flag = atom->omega_flag = atom->angmom_flag = 1;
+  atom->torque_flag = 1;
+  atom->sphere_flag = 1;
 
   nlocal_bonus = nghost_bonus = nmax_bonus = 0;
   bonus = NULL;
@@ -100,6 +102,7 @@ void AtomVecTri::grow(int n)
   molecule = memory->grow(atom->molecule,nmax,"atom:molecule");
   rmass = memory->grow(atom->rmass,nmax,"atom:rmass");
   radius = memory->grow(atom->radius,nmax,"atom:radius");
+  omega = memory->grow(atom->omega,nmax,3,"atom:omega");
   angmom = memory->grow(atom->angmom,nmax,3,"atom:angmom");
   torque = memory->grow(atom->torque,nmax*comm->nthreads,3,"atom:torque");
   tri = memory->grow(atom->tri,nmax,"atom:tri");
@@ -119,7 +122,8 @@ void AtomVecTri::grow_reset()
   mask = atom->mask; image = atom->image;
   x = atom->x; v = atom->v; f = atom->f;
   molecule = atom->molecule; rmass = atom->rmass;
-  radius = atom->radius; angmom = atom->angmom; torque = atom->torque;
+  radius = atom->radius; omega = atom->omega;
+  angmom = atom->angmom; torque = atom->torque;
   tri = atom->tri;
 }
 
@@ -158,6 +162,9 @@ void AtomVecTri::copy(int i, int j, int delflag)
   molecule[j] = molecule[i];
   rmass[j] = rmass[i];
   radius[j] = radius[i];
+  omega[j][0] = omega[i][0];
+  omega[j][1] = omega[i][1];
+  omega[j][2] = omega[i][2];
   angmom[j][0] = angmom[i][0];
   angmom[j][1] = angmom[i][1];
   angmom[j][2] = angmom[i][2];
@@ -343,6 +350,9 @@ int AtomVecTri::pack_comm_vel(int n, int *list, double *buf,
       buf[m++] = v[j][0];
       buf[m++] = v[j][1];
       buf[m++] = v[j][2];
+      buf[m++] = omega[j][0];
+      buf[m++] = omega[j][1];
+      buf[m++] = omega[j][2];
       buf[m++] = angmom[j][0];
       buf[m++] = angmom[j][1];
       buf[m++] = angmom[j][2];
@@ -373,6 +383,9 @@ int AtomVecTri::pack_comm_vel(int n, int *list, double *buf,
         buf[m++] = v[j][0];
         buf[m++] = v[j][1];
         buf[m++] = v[j][2];
+        buf[m++] = omega[j][0];
+        buf[m++] = omega[j][1];
+        buf[m++] = omega[j][2];
         buf[m++] = angmom[j][0];
         buf[m++] = angmom[j][1];
         buf[m++] = angmom[j][2];
@@ -402,6 +415,9 @@ int AtomVecTri::pack_comm_vel(int n, int *list, double *buf,
           buf[m++] = v[j][1];
           buf[m++] = v[j][2];
         }
+        buf[m++] = omega[j][0];
+        buf[m++] = omega[j][1];
+        buf[m++] = omega[j][2];
         buf[m++] = angmom[j][0];
         buf[m++] = angmom[j][1];
         buf[m++] = angmom[j][2];
@@ -479,6 +495,9 @@ void AtomVecTri::unpack_comm_vel(int n, int first, double *buf)
     v[i][0] = buf[m++];
     v[i][1] = buf[m++];
     v[i][2] = buf[m++];
+    omega[i][0] = buf[m++];
+    omega[i][1] = buf[m++];
+    omega[i][2] = buf[m++];
     angmom[i][0] = buf[m++];
     angmom[i][1] = buf[m++];
     angmom[i][2] = buf[m++];
@@ -728,6 +747,9 @@ int AtomVecTri::pack_border_vel(int n, int *list, double *buf,
       buf[m++] = v[j][0];
       buf[m++] = v[j][1];
       buf[m++] = v[j][2];
+      buf[m++] = omega[j][0];
+      buf[m++] = omega[j][1];
+      buf[m++] = omega[j][2];
       buf[m++] = angmom[j][0];
       buf[m++] = angmom[j][1];
       buf[m++] = angmom[j][2];
@@ -782,6 +804,9 @@ int AtomVecTri::pack_border_vel(int n, int *list, double *buf,
         buf[m++] = v[j][0];
         buf[m++] = v[j][1];
         buf[m++] = v[j][2];
+        buf[m++] = omega[j][0];
+        buf[m++] = omega[j][1];
+        buf[m++] = omega[j][2];
         buf[m++] = angmom[j][0];
         buf[m++] = angmom[j][1];
         buf[m++] = angmom[j][2];
@@ -835,6 +860,9 @@ int AtomVecTri::pack_border_vel(int n, int *list, double *buf,
           buf[m++] = v[j][1];
           buf[m++] = v[j][2];
         }
+        buf[m++] = omega[j][0];
+        buf[m++] = omega[j][1];
+        buf[m++] = omega[j][2];
         buf[m++] = angmom[j][0];
         buf[m++] = angmom[j][1];
         buf[m++] = angmom[j][2];
@@ -1002,6 +1030,9 @@ void AtomVecTri::unpack_border_vel(int n, int first, double *buf)
     v[i][0] = buf[m++];
     v[i][1] = buf[m++];
     v[i][2] = buf[m++];
+    omega[i][0] = buf[m++];
+    omega[i][1] = buf[m++];
+    omega[i][2] = buf[m++];
     angmom[i][0] = buf[m++];
     angmom[i][1] = buf[m++];
     angmom[i][2] = buf[m++];
@@ -1082,6 +1113,9 @@ int AtomVecTri::pack_exchange(int i, double *buf)
   buf[m++] = ubuf(molecule[i]).d;
   buf[m++] = rmass[i];
   buf[m++] = radius[i];
+  buf[m++] = omega[i][0];
+  buf[m++] = omega[i][1];
+  buf[m++] = omega[i][2];
   buf[m++] = angmom[i][0];
   buf[m++] = angmom[i][1];
   buf[m++] = angmom[i][2];
@@ -1143,6 +1177,9 @@ int AtomVecTri::unpack_exchange(double *buf)
   molecule[nlocal] = (tagint) ubuf(buf[m++]).i;
   rmass[nlocal] = buf[m++];
   radius[nlocal] = buf[m++];
+  omega[nlocal][0] = buf[m++];
+  omega[nlocal][1] = buf[m++];
+  omega[nlocal][2] = buf[m++];
   angmom[nlocal][0] = buf[m++];
   angmom[nlocal][1] = buf[m++];
   angmom[nlocal][2] = buf[m++];
@@ -1197,8 +1234,8 @@ int AtomVecTri::size_restart()
   int n = 0;
   int nlocal = atom->nlocal;
   for (i = 0; i < nlocal; i++)
-    if (tri[i] >= 0) n += 34;
+    if (tri[i] >= 0) n += 37;
-    else n += 18;
+    else n += 21;
 
   if (atom->nextra_restart)
     for (int iextra = 0; iextra < atom->nextra_restart; iextra++)
@@ -1231,6 +1268,9 @@ int AtomVecTri::pack_restart(int i, double *buf)
   buf[m++] = ubuf(molecule[i]).d;
   buf[m++] = rmass[i];
   buf[m++] = radius[i];
+  buf[m++] = omega[i][0];
+  buf[m++] = omega[i][1];
+  buf[m++] = omega[i][2];
   buf[m++] = angmom[i][0];
   buf[m++] = angmom[i][1];
   buf[m++] = angmom[i][2];
@@ -1298,6 +1338,9 @@ int AtomVecTri::unpack_restart(double *buf)
   molecule[nlocal] = (tagint) ubuf(buf[m++]).i;
   rmass[nlocal] = buf[m++];
   radius[nlocal] = buf[m++];
+  omega[nlocal][0] = buf[m++];
+  omega[nlocal][1] = buf[m++];
+  omega[nlocal][2] = buf[m++];
   angmom[nlocal][0] = buf[m++];
   angmom[nlocal][1] = buf[m++];
   angmom[nlocal][2] = buf[m++];
@@ -1366,6 +1409,9 @@ void AtomVecTri::create_atom(int itype, double *coord)
   molecule[nlocal] = 0;
   radius[nlocal] = 0.5;
   rmass[nlocal] = 4.0*MY_PI/3.0 * radius[nlocal]*radius[nlocal]*radius[nlocal];
+  omega[nlocal][0] = 0.0;
+  omega[nlocal][1] = 0.0;
+  omega[nlocal][2] = 0.0;
   angmom[nlocal][0] = 0.0;
   angmom[nlocal][1] = 0.0;
   angmom[nlocal][2] = 0.0;
@@ -1415,6 +1461,9 @@ void AtomVecTri::data_atom(double *coord, imageint imagetmp, char **values)
   v[nlocal][0] = 0.0;
   v[nlocal][1] = 0.0;
   v[nlocal][2] = 0.0;
+  omega[nlocal][0] = 0.0;
+  omega[nlocal][1] = 0.0;
+  omega[nlocal][2] = 0.0;
   angmom[nlocal][0] = 0.0;
   angmom[nlocal][1] = 0.0;
   angmom[nlocal][2] = 0.0;
@@ -1591,21 +1640,27 @@ void AtomVecTri::data_vel(int m, char **values)
   v[m][0] = atof(values[0]);
   v[m][1] = atof(values[1]);
   v[m][2] = atof(values[2]);
-  angmom[m][0] = atof(values[3]);
+  omega[m][0] = atof(values[3]);
-  angmom[m][1] = atof(values[4]);
+  omega[m][1] = atof(values[4]);
-  angmom[m][2] = atof(values[5]);
+  omega[m][2] = atof(values[5]);
+  angmom[m][0] = atof(values[6]);
+  angmom[m][1] = atof(values[7]);
+  angmom[m][2] = atof(values[8]);
 }
 
 /* ----------------------------------------------------------------------
-   unpack hybrid quantities from one tri in Velocities section of data file
+   unpack hybrid quantities from one line in Velocities section of data file
 ------------------------------------------------------------------------- */
 
 int AtomVecTri::data_vel_hybrid(int m, char **values)
 {
-  angmom[m][0] = atof(values[0]);
+  omega[m][0] = atof(values[0]);
-  angmom[m][1] = atof(values[1]);
+  omega[m][1] = atof(values[1]);
-  angmom[m][2] = atof(values[2]);
+  omega[m][2] = atof(values[2]);
-  return 3;
+  angmom[m][0] = atof(values[3]);
+  angmom[m][1] = atof(values[4]);
+  angmom[m][2] = atof(values[5]);
+  return 6;
 }
 
 /* ----------------------------------------------------------------------
@@ -1703,9 +1758,12 @@ void AtomVecTri::pack_vel(double **buf)
     buf[i][1] = v[i][0];
     buf[i][2] = v[i][1];
     buf[i][3] = v[i][2];
-    buf[i][4] = angmom[i][0];
+    buf[i][4] = omega[i][0];
-    buf[i][5] = angmom[i][1];
+    buf[i][5] = omega[i][1];
-    buf[i][6] = angmom[i][2];
+    buf[i][6] = omega[i][2];
+    buf[i][7] = angmom[i][0];
+    buf[i][8] = angmom[i][1];
+    buf[i][9] = angmom[i][2];
   }
 }
 
@@ -1715,10 +1773,13 @@ void AtomVecTri::pack_vel(double **buf)
 
 int AtomVecTri::pack_vel_hybrid(int i, double *buf)
 {
-  buf[0] = angmom[i][0];
+  buf[0] = omega[i][0];
-  buf[1] = angmom[i][1];
+  buf[1] = omega[i][1];
-  buf[2] = angmom[i][2];
+  buf[2] = omega[i][2];
-  return 3;
+  buf[3] = angmom[i][0];
+  buf[4] = angmom[i][1];
+  buf[5] = angmom[i][2];
+  return 6;
 }
 
 /* ----------------------------------------------------------------------
@@ -1729,9 +1790,10 @@ void AtomVecTri::write_vel(FILE *fp, int n, double **buf)
 {
   for (int i = 0; i < n; i++)
     fprintf(fp,TAGINT_FORMAT
-            " %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e\n",
+            " %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e "
+            "%-1.16e %-1.16e %-1.16e\n",
             (tagint) ubuf(buf[i][0]).i,buf[i][1],buf[i][2],buf[i][3],
-            buf[i][4],buf[i][5],buf[i][6]);
+            buf[i][4],buf[i][5],buf[i][6],buf[i][7],buf[i][8],buf[i][9]);
 }
 
 /* ----------------------------------------------------------------------
@@ -1740,8 +1802,9 @@ void AtomVecTri::write_vel(FILE *fp, int n, double **buf)
 
 int AtomVecTri::write_vel_hybrid(FILE *fp, double *buf)
 {
-  fprintf(fp," %-1.16e %-1.16e %-1.16e",buf[0],buf[1],buf[2]);
+  fprintf(fp," %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e",
-  return 3;
+          buf[0],buf[1],buf[2],buf[3],buf[4],buf[5]);
+  return 6;
 }
 
 /* ----------------------------------------------------------------------
@@ -1763,6 +1826,7 @@ bigint AtomVecTri::memory_usage()
   if (atom->memcheck("molecule")) bytes += memory->usage(molecule,nmax);
   if (atom->memcheck("rmass")) bytes += memory->usage(rmass,nmax);
   if (atom->memcheck("radius")) bytes += memory->usage(radius,nmax);
+  if (atom->memcheck("omega")) bytes += memory->usage(omega,nmax,3);
   if (atom->memcheck("angmom")) bytes += memory->usage(angmom,nmax,3);
   if (atom->memcheck("torque")) bytes +=
                                   memory->usage(torque,nmax*comm->nthreads,3);

src/atom_vec_tri.h

@@ -92,7 +92,7 @@ class AtomVecTri : public AtomVec {
   double **x,**v,**f;
   tagint *molecule;
   double *rmass,*radius;
-  double **angmom,**torque;
+  double **omega,**angmom,**torque;
   int *tri;
 
   int nlocal_bonus,nghost_bonus,nmax_bonus;

src/displace_atoms.cpp

@@ -232,8 +232,16 @@ void DisplaceAtoms::command(int narg, char **arg)
     runit[2] = axis[2]/len;
 
     double angle = MY_PI*theta/180.0;
-    double sine = sin(angle);
     double cosine = cos(angle);
+    double sine = sin(angle);
+
+    double qcosine = cos(0.5*angle);
+    double qsine = sin(0.5*angle);
+    qrotate[0] = qcosine;
+    qrotate[1] = runit[0]*qsine;
+    qrotate[2] = runit[1]*qsine;
+    qrotate[3] = runit[2]*qsine;
+
     double ddotr;
 
     // flags for additional orientation info stored by some atom styles
@@ -304,10 +312,6 @@ void DisplaceAtoms::command(int narg, char **arg)
           else if (body_flag && body[i] >= 0)
             quat = avec_body->bonus[body[i]].quat;
           if (quat) {
-            qrotate[0] = cosine;
-            qrotate[1] = runit[0]*sine;
-            qrotate[2] = runit[1]*sine;
-            qrotate[3] = runit[2]*sine;
             MathExtra::quatquat(qrotate,quat,qnew);
             quat[0] = qnew[0];
             quat[1] = qnew[1];

src/dump_image.cpp

@@ -178,11 +178,13 @@ DumpImage::DumpImage(LAMMPS *lmp, int narg, char **arg) :
       iarg += 3;
 
     } else if (strcmp(arg[iarg],"tri") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal dump image command");
+      if (iarg+4 > narg) error->all(FLERR,"Illegal dump image command");
       triflag = YES;
       if (strcmp(arg[iarg+1],"type") == 0) tcolor = TYPE;
       else error->all(FLERR,"Illegal dump image command");
-      iarg += 2;
+      tstyle = force->inumeric(FLERR,arg[iarg+2]);
+      tdiamvalue = force->numeric(FLERR,arg[iarg+3]);
+      iarg += 4;
 
     } else if (strcmp(arg[iarg],"body") == 0) {
       if (iarg+4 > narg) error->all(FLERR,"Illegal dump image command");
@@ -806,12 +808,19 @@ void DumpImage::create_image()
   }
 
   // render atoms that are triangles
+  // tstyle = 1 for tri only, 2 for edges only, 3 for both
 
   if (triflag) {
+    int tridraw = 1;
+    if (tstyle == 2) tridraw = 0;
+    int edgedraw = 1;
+    if (tstyle == 1) edgedraw = 0;
+
     double **x = atom->x;
     int *tri = atom->tri;
     int *type = atom->type;
 
+
     for (i = 0; i < nchoose; i++) {
       j = clist[i];
       if (tri[j] < 0) continue;
@@ -828,7 +837,12 @@ void DumpImage::create_image()
       MathExtra::add3(pt2,x[i],pt2);
       MathExtra::add3(pt3,x[i],pt3);
 
-      image->draw_triangle(pt1,pt2,pt3,color);
+      if (tridraw) image->draw_triangle(pt1,pt2,pt3,color);
+      if (edgedraw) {
+        image->draw_cylinder(pt1,pt2,color,tdiamvalue,3);
+        image->draw_cylinder(pt2,pt3,color,tdiamvalue,3);
+        image->draw_cylinder(pt3,pt1,color,tdiamvalue,3);
+      }
     }
   }
 

src/dump_image.h

@@ -45,7 +45,8 @@ class DumpImage : public DumpCustom {
   int lcolor,ldiam;                // what determines color/diam of lines
   double ldiamvalue;               // line diameter value
   int triflag;                     // 0/1 for draw atoms as triangles
-  int tcolor;                      // what determines color of tris
+  int tcolor,tstyle;               // what determines color/style of tris
+  double tdiamvalue;               // tri edge diameter value
   int bodyflag;                    // 0/1 for draw atoms as bodies
   int bodycolor;                   // what determines color of bodies
   double bodyflag1,bodyflag2;      // user-specified params for drawing bodies

src/fix_move.cpp

@@ -193,11 +193,6 @@ FixMove::FixMove(LAMMPS *lmp, int narg, char **arg) :
                  "Fix move cannot define z or vz variable for 2d problem");
   }
 
-  if (atom->angmom_flag && comm->me == 0)
-    error->warning(FLERR,"Fix move does not update angular momentum");
-  if (atom->ellipsoid_flag && comm->me == 0)
-    error->warning(FLERR,"Fix move does not update quaternions");
-
   // setup scaling and apply scaling factors to velocity & amplitude
 
   if ((mstyle == LINEAR || mstyle == WIGGLE || mstyle == ROTATE) &&
@@ -609,8 +604,15 @@ void FixMove::initial_integrate(int vflag)
 
   } else if (mstyle == ROTATE) {
     double arg = omega_rotate * delta;
-    double sine = sin(arg);
     double cosine = cos(arg);
+    double sine = sin(arg);
+
+    double qcosine = cos(0.5*arg);
+    double qsine = sin(0.5*arg);
+    qrotate[0] = qcosine;
+    qrotate[1] = runit[0]*qsine;
+    qrotate[2] = runit[1]*qsine;
+    qrotate[3] = runit[2]*qsine;
 
     for (int i = 0; i < nlocal; i++) {
       if (mask[i] & groupbit) {
@@ -646,12 +648,13 @@ void FixMove::initial_integrate(int vflag)
 
         if (extra_flag) {
 
-          // omega for spheres and lines
+          // omega for spheres, lines, tris
 
           if (omega_flag) {
             flag = 0;
             if (radius_flag && radius[i] > 0.0) flag = 1;
             if (line_flag && line[i] >= 0.0) flag = 1;
+            if (tri_flag && tri[i] >= 0.0) flag = 1;
             if (flag) {
               omega[i][0] = omega_rotate*runit[0];
               omega[i][1] = omega_rotate*runit[1];
@@ -706,13 +709,7 @@ void FixMove::initial_integrate(int vflag)
               quat = avec_tri->bonus[tri[i]].quat;
             else if (body_flag && body[i] >= 0)
               quat = avec_body->bonus[body[i]].quat;
-            if (quat) {
+            if (quat) MathExtra::quatquat(qrotate,qoriginal[i],quat);
-              qrotate[0] = cosine;
-              qrotate[1] = runit[0]*sine;
-              qrotate[2] = runit[1]*sine;
-              qrotate[3] = runit[2]*sine;
-              MathExtra::quatquat(qrotate,qoriginal[i],quat);
-            }
           }
         }