git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3413 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/ASPHERE/atom_vec_ellipsoid.cpp

@@ -782,14 +782,7 @@ int AtomVecEllipsoid::data_atom_hybrid(int nlocal, char **values)
   quat[nlocal][3] = atof(values[3]);
   MathExtra::normalize4(quat[nlocal]);
 
-  v[nlocal][0] = 0.0;
-  v[nlocal][1] = 0.0;
-  v[nlocal][2] = 0.0;
-  angmom[nlocal][0] = 0.0;
-  angmom[nlocal][1] = 0.0;
-  angmom[nlocal][2] = 0.0;
-
-  return 0;
+  return 4;
 }
 
 /* ----------------------------------------------------------------------

src/COLLOID/atom_vec_colloid.cpp

@@ -642,23 +642,6 @@ void AtomVecColloid::data_atom(double *coord, int imagetmp, char **values)
   atom->nlocal++;
 }
 
-/* ----------------------------------------------------------------------
-   unpack hybrid quantities from one line in Atoms section of data file
-   initialize other atom quantities for this sub-style
-------------------------------------------------------------------------- */
-
-int AtomVecColloid::data_atom_hybrid(int nlocal, 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;
-
-  return 0;
-}
-
 /* ----------------------------------------------------------------------
    unpack one line from Velocities section of data file
 ------------------------------------------------------------------------- */

src/COLLOID/atom_vec_colloid.h

@@ -43,7 +43,6 @@ class AtomVecColloid : public AtomVec {
   int unpack_restart(double *);
   void create_atom(int, double *);
   void data_atom(double *, int, char **);
-  int data_atom_hybrid(int, char **);
   void data_vel(int, char **);
   int data_vel_hybrid(int, char **);
   double memory_usage();

src/DIPOLE/atom_vec_dipole.cpp

@@ -770,13 +770,6 @@ int AtomVecDipole::data_atom_hybrid(int nlocal, char **values)
   mu[nlocal][1] = atof(values[2]);
   mu[nlocal][2] = atof(values[3]);
 
-  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;
-
   return 4;
 }
 

src/GRANULAR/atom_vec_granular.cpp

@@ -737,13 +737,6 @@ int AtomVecGranular::data_atom_hybrid(int nlocal, char **values)
     rmass[nlocal] = 4.0*PI/3.0 *
       radius[nlocal]*radius[nlocal]*radius[nlocal] * density[nlocal];
 
-  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;
-
   return 2;
 }
 

src/MOLECULE/atom_vec_angle.cpp

@@ -754,9 +754,6 @@ int AtomVecAngle::data_atom_hybrid(int nlocal, char **values)
 {
   molecule[nlocal] = atoi(values[0]);
 
-  v[nlocal][0] = 0.0;
-  v[nlocal][1] = 0.0;
-  v[nlocal][2] = 0.0;
   num_bond[nlocal] = 0;
   num_angle[nlocal] = 0;
 

src/MOLECULE/atom_vec_bond.cpp

@@ -697,9 +697,6 @@ int AtomVecBond::data_atom_hybrid(int nlocal, char **values)
 {
   molecule[nlocal] = atoi(values[0]);
 
-  v[nlocal][0] = 0.0;
-  v[nlocal][1] = 0.0;
-  v[nlocal][2] = 0.0;
   num_bond[nlocal] = 0;
 
   return 1;

src/MOLECULE/atom_vec_full.cpp

@@ -904,9 +904,6 @@ int AtomVecFull::data_atom_hybrid(int nlocal, char **values)
   molecule[nlocal] = atoi(values[1]);
   q[nlocal] = atof(values[3]);
 
-  v[nlocal][0] = 0.0;
-  v[nlocal][1] = 0.0;
-  v[nlocal][2] = 0.0;
   num_bond[nlocal] = 0;
   num_angle[nlocal] = 0;
   num_dihedral[nlocal] = 0;

src/MOLECULE/atom_vec_molecular.cpp

@@ -885,9 +885,6 @@ int AtomVecMolecular::data_atom_hybrid(int nlocal, char **values)
 {
   molecule[nlocal] = atoi(values[0]);
 
-  v[nlocal][0] = 0.0;
-  v[nlocal][1] = 0.0;
-  v[nlocal][2] = 0.0;
   num_bond[nlocal] = 0;
   num_angle[nlocal] = 0;
   num_dihedral[nlocal] = 0;

src/PERI/atom_vec_peri.cpp

@@ -727,10 +727,6 @@ int AtomVecPeri::data_atom_hybrid(int nlocal, char **values)
   rmass[nlocal] = density[nlocal];
   if (rmass[nlocal] <= 0.0) error->one("Invalid mass value");
 
-  v[nlocal][0] = 0.0;
-  v[nlocal][1] = 0.0;
-  v[nlocal][2] = 0.0;
-
   s0[nlocal] = DBL_MAX;
   x0[nlocal][0] = x[nlocal][0];
   x0[nlocal][1] = x[nlocal][1];

src/atom_vec.h

@@ -74,7 +74,7 @@ class AtomVec : protected Pointers {
 
   virtual void create_atom(int, double *) = 0;
   virtual void data_atom(double *, int, char **) = 0;
-  virtual int data_atom_hybrid(int, char **) = 0;
+  virtual int data_atom_hybrid(int, char **) {return 0;}
   virtual void data_vel(int, char **);
   virtual int data_vel_hybrid(int, char **) {return 0;}
 

src/atom_vec_atomic.cpp

@@ -560,20 +560,6 @@ void AtomVecAtomic::data_atom(double *coord, int imagetmp, char **values)
   atom->nlocal++;
 }
 
-/* ----------------------------------------------------------------------
-   unpack hybrid quantities from one line in Atoms section of data file
-   initialize other atom quantities for this sub-style
-------------------------------------------------------------------------- */
-
-int AtomVecAtomic::data_atom_hybrid(int nlocal, char **values)
-{
-  v[nlocal][0] = 0.0;
-  v[nlocal][1] = 0.0;
-  v[nlocal][2] = 0.0;
-
-  return 0;
-}
-
 /* ----------------------------------------------------------------------
    return # of bytes of allocated memory 
 ------------------------------------------------------------------------- */

src/atom_vec_atomic.h

@@ -41,7 +41,6 @@ class AtomVecAtomic : public AtomVec {
   int unpack_restart(double *);
   void create_atom(int, double *);
   void data_atom(double *, int, char **);
-  int data_atom_hybrid(int, char **);
   double memory_usage();
 
  private:

src/atom_vec_charge.cpp

@@ -610,10 +610,6 @@ int AtomVecCharge::data_atom_hybrid(int nlocal, char **values)
 {
   q[nlocal] = atof(values[0]);
 
-  v[nlocal][0] = 0.0;
-  v[nlocal][1] = 0.0;
-  v[nlocal][2] = 0.0;
-
   return 1;
 }
 

src/atom_vec_hybrid.cpp

@@ -715,6 +715,20 @@ void AtomVecHybrid::data_atom(double *coord, int imagetmp, char **values)
   image[nlocal] = imagetmp;
   mask[nlocal] = 1;
 
+  v[nlocal][0] = 0.0;
+  v[nlocal][1] = 0.0;
+  v[nlocal][2] = 0.0;
+  if (atom->omega_flag) {
+    omega[nlocal][0];
+    omega[nlocal][1];
+    omega[nlocal][2];
+  }
+  if (atom->angmom_flag) {
+    angmom[nlocal][0];
+    angmom[nlocal][1];
+    angmom[nlocal][2];
+  }
+
   // each sub-style parses sub-style specific values
 
   int m = 5;