git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5344 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/atom.cpp

@@ -76,8 +76,6 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
   spin = NULL;
   eradius = ervel = erforce = NULL;
 
-  length = theta = NULL;
-
   maxspecial = 1;
   nspecial = NULL;
   special = NULL;
@@ -104,7 +102,6 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
   quat_flag = omega_flag = angmom_flag = torque_flag = 0;
   radius_flag = density_flag = rmass_flag = vfrac_flag = 0;
   spin_flag = eradius_flag = ervel_flag = erforce_flag = 0;
-  line_flag = 0;
 
   // ntype-length arrays
 
@@ -188,9 +185,6 @@ Atom::~Atom()
   memory->sfree(ervel);
   memory->sfree(erforce);
 
-  memory->sfree(length);
-  memory->sfree(theta);
-
   memory->sfree(molecule);
 
   memory->destroy_2d_int_array(nspecial);
@@ -268,8 +262,7 @@ void Atom::create_avec(const char *style, int narg, char **arg)
   quat_flag = omega_flag = angmom_flag = torque_flag = 0;
   radius_flag = density_flag = rmass_flag = vfrac_flag = 0;
   spin_flag = eradius_flag = ervel_flag = erforce_flag = 0;
-  line_flag = 0;
+
-    
   avec = new_avec(style,narg,arg);
   int n = strlen(style) + 1;
   atom_style = new char[n];

src/atom.h

@@ -55,8 +55,6 @@ class Atom : protected Pointers {
   int *spin;
   double *eradius,*ervel,*erforce;
 
-  double *length,*theta;
-
   int **nspecial;               // 0,1,2 = cummulative # of 1-2,1-3,1-4 neighs
   int **special;                // IDs of 1-2,1-3,1-4 neighs of each atom
   int maxspecial;               // special[nlocal][maxspecial]
@@ -86,7 +84,6 @@ class Atom : protected Pointers {
   int quat_flag,omega_flag,angmom_flag,torque_flag;
   int radius_flag,density_flag,rmass_flag,vfrac_flag;
   int spin_flag,eradius_flag,ervel_flag,erforce_flag;
-  int line_flag;
 
   // extra peratom info in restart file destined for fix & diag 
 

src/compute_erotate_sphere.cpp

@@ -23,8 +23,7 @@
 
 using namespace LAMMPS_NS;
 
-//#define INERTIA 0.4          // moment of inertia for sphere
+#define INERTIA 0.4          // moment of inertia for sphere
-#define INERTIA (1.0/12.0)          // moment of inertia for sphere
 
 /* ---------------------------------------------------------------------- */
 
@@ -38,13 +37,11 @@ ComputeERotateSphere::ComputeERotateSphere(LAMMPS *lmp, int narg, char **arg) :
 
   // error checks
 
-  /*
   if (!atom->omega_flag) 
     error->all("Compute erotate/sphere requires atom attribute omega");
   if (!atom->radius_flag && !atom->avec->shape_type)
     error->all("Compute erotate/sphere requires atom attribute "
 	       "radius or shape");
-  */
 }
 
 /* ---------------------------------------------------------------------- */
@@ -56,7 +53,6 @@ void ComputeERotateSphere::init()
   // if shape used, check that all particles are spherical
   // point particles are allowed
 
-  /*
   if (atom->radius == NULL) {
     double **shape = atom->shape;
     int *type = atom->type;
@@ -72,7 +68,6 @@ void ComputeERotateSphere::init()
 		     "spherical particle shapes");
       }
   }
-  */
 
   pfactor = 0.5 * force->mvv2e * INERTIA;
 }
@@ -117,13 +112,6 @@ double ComputeERotateSphere::compute_scalar()
     
   } else {
     if (rmass) {
-      for (i = 0; i < nlocal; i++) 
-	if (mask[i] & groupbit) {
-	  erotate += (omega[i][0]*omega[i][0] + omega[i][1]*omega[i][1] + 
-		      omega[i][2]*omega[i][2]) * 
-	    atom->length[i]*atom->length[i]*rmass[i];
-	}
-    } else if (rmass) {
       for (i = 0; i < nlocal; i++) 
 	if (mask[i] & groupbit) {
 	  itype = type[i];

src/compute_property_atom.cpp

@@ -11,7 +11,6 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include "math.h"
 #include "string.h"
 #include "compute_property_atom.h"
 #include "atom.h"
@@ -219,37 +218,6 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) :
 		   "atom property that isn't allocated");
       pack_choice[i] = &ComputePropertyAtom::pack_erforce;
 
-    } else if (strcmp(arg[iarg],"end1x") == 0) {
-      if (!atom->line_flag)
-	error->all("Compute property/atom for "
-		   "atom property that isn't allocated");
-      pack_choice[i] = &ComputePropertyAtom::pack_end1x;
-    } else if (strcmp(arg[iarg],"end1y") == 0) {
-      if (!atom->line_flag)
-	error->all("Compute property/atom for "
-		   "atom property that isn't allocated");
-      pack_choice[i] = &ComputePropertyAtom::pack_end1y;
-    } else if (strcmp(arg[iarg],"end1z") == 0) {
-      if (!atom->line_flag)
-	error->all("Compute property/atom for "
-		   "atom property that isn't allocated");
-      pack_choice[i] = &ComputePropertyAtom::pack_end1z;
-    } else if (strcmp(arg[iarg],"end2x") == 0) {
-      if (!atom->line_flag)
-	error->all("Compute property/atom for "
-		   "atom property that isn't allocated");
-      pack_choice[i] = &ComputePropertyAtom::pack_end2x;
-    } else if (strcmp(arg[iarg],"end2y") == 0) {
-      if (!atom->line_flag)
-	error->all("Compute property/atom for "
-		   "atom property that isn't allocated");
-      pack_choice[i] = &ComputePropertyAtom::pack_end2y;
-    } else if (strcmp(arg[iarg],"end2z") == 0) {
-      if (!atom->line_flag)
-	error->all("Compute property/atom for "
-		   "atom property that isn't allocated");
-      pack_choice[i] = &ComputePropertyAtom::pack_end2z;
-
     } else error->all("Invalid keyword in compute property/atom command");
   }
 
@@ -1132,102 +1100,3 @@ void ComputePropertyAtom::pack_erforce(int n)
     n += nvalues;
   }
 }
-
-/* ---------------------------------------------------------------------- */
-
-void ComputePropertyAtom::pack_end1x(int n)
-{
-  double **x = atom->x;
-  double *length = atom->length;
-  double *theta = atom->theta;
-  int *mask = atom->mask;
-  int nlocal = atom->nlocal;
-
-  for (int i = 0; i < nlocal; i++) {
-    if (mask[i] & groupbit) buf[n] = x[i][0] - 0.5*length[i]*cos(theta[i]);
-    else buf[n] = 0.0;
-    n += nvalues;
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void ComputePropertyAtom::pack_end1y(int n)
-{
-  double **x = atom->x;
-  double *length = atom->length;
-  double *theta = atom->theta;
-  int *mask = atom->mask;
-  int nlocal = atom->nlocal;
-
-  for (int i = 0; i < nlocal; i++) {
-    if (mask[i] & groupbit) buf[n] = x[i][1] - 0.5*length[i]*sin(theta[i]);
-    else buf[n] = 0.0;
-    n += nvalues;
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void ComputePropertyAtom::pack_end1z(int n)
-{
-  double **x = atom->x;
-  int *mask = atom->mask;
-  int nlocal = atom->nlocal;
-
-  for (int i = 0; i < nlocal; i++) {
-    if (mask[i] & groupbit) buf[n] = x[i][2];
-    else buf[n] = 0.0;
-    n += nvalues;
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void ComputePropertyAtom::pack_end2x(int n)
-{
-  double **x = atom->x;
-  double *length = atom->length;
-  double *theta = atom->theta;
-  int *mask = atom->mask;
-  int nlocal = atom->nlocal;
-
-  for (int i = 0; i < nlocal; i++) {
-    if (mask[i] & groupbit) buf[n] = x[i][0] + 0.5*length[i]*cos(theta[i]);
-    else buf[n] = 0.0;
-    n += nvalues;
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void ComputePropertyAtom::pack_end2y(int n)
-{
-  double **x = atom->x;
-  double *length = atom->length;
-  double *theta = atom->theta;
-  int *mask = atom->mask;
-  int nlocal = atom->nlocal;
-
-  for (int i = 0; i < nlocal; i++) {
-    if (mask[i] & groupbit) buf[n] = x[i][1] + 0.5*length[i]*sin(theta[i]);
-    else buf[n] = 0.0;
-    n += nvalues;
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void ComputePropertyAtom::pack_end2z(int n)
-{
-  double **x = atom->x;
-  int *mask = atom->mask;
-  int nlocal = atom->nlocal;
-
-  for (int i = 0; i < nlocal; i++) {
-    if (mask[i] & groupbit) buf[n] = x[i][2];
-    else buf[n] = 0.0;
-    n += nvalues;
-  }
-}
-

src/compute_property_atom.h

@@ -94,12 +94,6 @@ class ComputePropertyAtom : public Compute {
   void pack_eradius(int);
   void pack_ervel(int);
   void pack_erforce(int);
-  void pack_end1x(int);
-  void pack_end1y(int);
-  void pack_end1z(int);
-  void pack_end2x(int);
-  void pack_end2y(int);
-  void pack_end2z(int);
 };
 
 }