/* ----------------------------------------------------------------------
   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
   http://lammps.sandia.gov, Sandia National Laboratories
   Steve Plimpton, sjplimp@sandia.gov

   Copyright (2003) Sandia Corporation.  Under the terms of Contract
   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
   certain rights in this software.  This software is distributed under 
   the GNU General Public License.

   See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */

#include "string.h"
#include "compute_property_atom.h"
#include "atom.h"
#include "update.h"
#include "domain.h"
#include "memory.h"
#include "error.h"

using namespace LAMMPS_NS;

// customize by adding keyword
// same as in dump_custom.cpp

enum{ID,MOL,TYPE,MASS,
       X,Y,Z,XS,YS,ZS,XSTRI,YSTRI,ZSTRI,XU,YU,ZU,XUTRI,YUTRI,ZUTRI,IX,IY,IZ,
       VX,VY,VZ,FX,FY,FZ,
       Q,MUX,MUY,MUZ,RADIUS,OMEGAX,OMEGAY,OMEGAZ,ANGMOMX,ANGMOMY,ANGMOMZ,
       QUATW,QUATI,QUATJ,QUATK,TQX,TQY,TQZ};

/* ---------------------------------------------------------------------- */

ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) :
  Compute(lmp, narg, arg)
{
  if (narg < 4) error->all("Illegal compute property/atom command");

  peratom_flag = 1;
  nvalues = narg - 3;
  if (nvalues == 1) size_peratom_cols = 0;
  else size_peratom_cols = nvalues;

  pack_choice = new FnPtrPack[nvalues];

  int i;
  for (int iarg = 3; iarg < narg; iarg++) {
    i = iarg-3;

    if (strcmp(arg[iarg],"id") == 0) {
      pack_choice[i] = &ComputePropertyAtom::pack_id;
    } else if (strcmp(arg[iarg],"mol") == 0) {
      if (!atom->molecule_flag)
	error->all("Compute property/atom for "
		   "atom property that isn't allocated");
      pack_choice[i] = &ComputePropertyAtom::pack_molecule;
    } else if (strcmp(arg[iarg],"type") == 0) {
      pack_choice[i] = &ComputePropertyAtom::pack_type;
    } else if (strcmp(arg[iarg],"mass") == 0) {
      pack_choice[i] = &ComputePropertyAtom::pack_mass;

    } else if (strcmp(arg[iarg],"x") == 0) {
      pack_choice[i] = &ComputePropertyAtom::pack_x;
    } else if (strcmp(arg[iarg],"y") == 0) {
      pack_choice[i] = &ComputePropertyAtom::pack_y;
    } else if (strcmp(arg[iarg],"z") == 0) {
      pack_choice[i] = &ComputePropertyAtom::pack_z;
    } else if (strcmp(arg[iarg],"xs") == 0) {
      if (domain->triclinic) 
	pack_choice[i] = &ComputePropertyAtom::pack_xs_triclinic;
      else pack_choice[i] = &ComputePropertyAtom::pack_xs;
    } else if (strcmp(arg[iarg],"ys") == 0) {
      if (domain->triclinic) 
	pack_choice[i] = &ComputePropertyAtom::pack_ys_triclinic;
      else pack_choice[i] = &ComputePropertyAtom::pack_ys;
    } else if (strcmp(arg[iarg],"zs") == 0) {
      if (domain->triclinic) 
	pack_choice[i] = &ComputePropertyAtom::pack_zs_triclinic;
      else pack_choice[i] = &ComputePropertyAtom::pack_zs;
    } else if (strcmp(arg[iarg],"xu") == 0) {
      if (domain->triclinic) 
	pack_choice[i] = &ComputePropertyAtom::pack_xu_triclinic;
      else pack_choice[i] = &ComputePropertyAtom::pack_xu;
    } else if (strcmp(arg[iarg],"yu") == 0) {
      if (domain->triclinic) 
	pack_choice[i] = &ComputePropertyAtom::pack_yu_triclinic;
      else pack_choice[i] = &ComputePropertyAtom::pack_yu;
    } else if (strcmp(arg[iarg],"zu") == 0) {
      if (domain->triclinic) 
	pack_choice[i] = &ComputePropertyAtom::pack_zu_triclinic;
      else pack_choice[i] = &ComputePropertyAtom::pack_zu;
    } else if (strcmp(arg[iarg],"ix") == 0) {
      pack_choice[i] = &ComputePropertyAtom::pack_ix;
    } else if (strcmp(arg[iarg],"iy") == 0) {
      pack_choice[i] = &ComputePropertyAtom::pack_iy;
    } else if (strcmp(arg[iarg],"iz") == 0) {
      pack_choice[i] = &ComputePropertyAtom::pack_iz;

    } else if (strcmp(arg[iarg],"vx") == 0) {
      pack_choice[i] = &ComputePropertyAtom::pack_vx;
    } else if (strcmp(arg[iarg],"vy") == 0) {
      pack_choice[i] = &ComputePropertyAtom::pack_vy;
    } else if (strcmp(arg[iarg],"vz") == 0) {
      pack_choice[i] = &ComputePropertyAtom::pack_vz;
    } else if (strcmp(arg[iarg],"fx") == 0) {
      pack_choice[i] = &ComputePropertyAtom::pack_fx;
    } else if (strcmp(arg[iarg],"fy") == 0) {
      pack_choice[i] = &ComputePropertyAtom::pack_fy;
    } else if (strcmp(arg[iarg],"fz") == 0) {
      pack_choice[i] = &ComputePropertyAtom::pack_fz;

    } else if (strcmp(arg[iarg],"q") == 0) {
      if (!atom->q_flag)
	error->all("Compute property/atom for "
		   "atom property that isn't allocated");
      pack_choice[i] = &ComputePropertyAtom::pack_q;
    } else if (strcmp(arg[iarg],"mux") == 0) {
      if (!atom->mu_flag)
	error->all("Compute property/atom for "
		   "atom property that isn't allocated");
      pack_choice[i] = &ComputePropertyAtom::pack_mux;
    } else if (strcmp(arg[iarg],"muy") == 0) {
      if (!atom->mu_flag)
	error->all("Compute property/atom for "
		   "atom property that isn't allocated");
      pack_choice[i] = &ComputePropertyAtom::pack_muy;
    } else if (strcmp(arg[iarg],"muz") == 0) {
      if (!atom->mu_flag)
	error->all("Compute property/atom for "
		   "atom property that isn't allocated");
      pack_choice[i] = &ComputePropertyAtom::pack_muz;

    } else if (strcmp(arg[iarg],"radius") == 0) {
      if (!atom->radius_flag)
	error->all("Compute property/atom for "
		   "atom property that isn't allocated");
      pack_choice[i] = &ComputePropertyAtom::pack_radius;
    } else if (strcmp(arg[iarg],"omegax") == 0) {
      if (!atom->omega_flag)
	error->all("Compute property/atom for "
		   "atom property that isn't allocated");
      pack_choice[i] = &ComputePropertyAtom::pack_omegax;
    } else if (strcmp(arg[iarg],"omegay") == 0) {
      if (!atom->omega_flag)
	error->all("Compute property/atom for "
		   "atom property that isn't allocated");
      pack_choice[i] = &ComputePropertyAtom::pack_omegay;
    } else if (strcmp(arg[iarg],"omegaz") == 0) {
      if (!atom->omega_flag)
	error->all("Compute property/atom for "
		   "atom property that isn't allocated");
      pack_choice[i] = &ComputePropertyAtom::pack_omegaz;
    } else if (strcmp(arg[iarg],"angmomx") == 0) {
      if (!atom->angmom_flag)
	error->all("Compute property/atom for "
		   "atom property that isn't allocated");
      pack_choice[i] = &ComputePropertyAtom::pack_angmomx;
    } else if (strcmp(arg[iarg],"angmomy") == 0) {
      if (!atom->angmom_flag)
	error->all("Compute property/atom for "
		   "atom property that isn't allocated");
      pack_choice[i] = &ComputePropertyAtom::pack_angmomy;
    } else if (strcmp(arg[iarg],"angmomz") == 0) {
      if (!atom->angmom_flag)
	error->all("Compute property/atom for "
		   "atom property that isn't allocated");
      pack_choice[i] = &ComputePropertyAtom::pack_angmomz;

    } else if (strcmp(arg[iarg],"quatw") == 0) {
      if (!atom->quat_flag)
	error->all("Compute property/atom for "
		   "atom property that isn't allocated");
      pack_choice[i] = &ComputePropertyAtom::pack_quatw;
    } else if (strcmp(arg[iarg],"quati") == 0) {
      if (!atom->quat_flag)
	error->all("Compute property/atom for "
		   "atom property that isn't allocated");
      pack_choice[i] = &ComputePropertyAtom::pack_quati;
    } else if (strcmp(arg[iarg],"quatj") == 0) {
      if (!atom->quat_flag)
	error->all("Compute property/atom for "
		   "atom property that isn't allocated");
      pack_choice[i] = &ComputePropertyAtom::pack_quatj;
    } else if (strcmp(arg[iarg],"quatk") == 0) {
      if (!atom->quat_flag)
	error->all("Compute property/atom for "
		   "atom property that isn't allocated");
      pack_choice[i] = &ComputePropertyAtom::pack_quatk;
    } else if (strcmp(arg[iarg],"tqx") == 0) {
      if (!atom->torque_flag)
	error->all("Compute property/atom for "
		   "atom property that isn't allocated");
      pack_choice[i] = &ComputePropertyAtom::pack_tqx;
    } else if (strcmp(arg[iarg],"tqy") == 0) {
      if (!atom->torque_flag)
	error->all("Compute property/atom for "
		   "atom property that isn't allocated");
      pack_choice[i] = &ComputePropertyAtom::pack_tqy;
    } else if (strcmp(arg[iarg],"tqz") == 0) {
      if (!atom->torque_flag)
	error->all("Compute property/atom for "
		   "atom property that isn't allocated");
      pack_choice[i] = &ComputePropertyAtom::pack_tqz;

    } else error->all("Invalid keyword in compute property/atom command");
  }

  nmax = 0;
  vector = NULL;
  array = NULL;
}

/* ---------------------------------------------------------------------- */

ComputePropertyAtom::~ComputePropertyAtom()
{
  delete [] pack_choice;
  memory->sfree(vector);
  memory->destroy_2d_double_array(array);
}

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::compute_peratom()
{
  invoked_peratom = update->ntimestep;

  // grow vector or array if necessary

  if (atom->nlocal > nmax) {
    nmax = atom->nmax;
    if (nvalues == 1) {
      memory->sfree(vector);
      vector = (double *) memory->smalloc(nmax*sizeof(double),
					  "property/atom:vector");
      vector_atom = vector;
    } else {
      memory->destroy_2d_double_array(array);
      array = memory->create_2d_double_array(nmax,nvalues,
					     "property/atom:array");
      array_atom = array;
    }
  }

  // fill vector or array with per-atom values

  if (nvalues == 1) {
    buf = vector;
    (this->*pack_choice[0])(0);
  } else {
    buf = array[0];
    for (int n = 0; n < nvalues; n++)
      (this->*pack_choice[n])(n);
  }
}

/* ----------------------------------------------------------------------
   memory usage of local atom-based array
------------------------------------------------------------------------- */

double ComputePropertyAtom::memory_usage()
{
  double bytes = nmax*nvalues * sizeof(double);
  return bytes;
}

/* ----------------------------------------------------------------------
   one method for every keyword compute property/atom can output
   the atom property is packed into buf starting at n with stride nvalues
   customize a new keyword by adding a method
------------------------------------------------------------------------- */

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::pack_id(int n)
{
  int *tag = atom->tag;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  for (int i = 0; i < nlocal; i++) {
    if (mask[i] & groupbit) buf[n] = tag[i];
    else buf[n] = 0.0;
    n += nvalues;
  }
}

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::pack_molecule(int n)
{
  int *molecule = atom->molecule;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  for (int i = 0; i < nlocal; i++) {
    if (mask[i] & groupbit) buf[n] = molecule[i];
    else buf[n] = 0.0;
    n += nvalues;
  }
}

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::pack_type(int n)
{
  int *type = atom->type;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  for (int i = 0; i < nlocal; i++) {
    if (mask[i] & groupbit) buf[n] = type[i];
    else buf[n] = 0.0;
    n += nvalues;
  }
}

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::pack_mass(int n)
{
  int *type = atom->type;
  double *mass = atom->mass;
  double *rmass = atom->rmass;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  if (rmass) {
    for (int i = 0; i < nlocal; i++) {
      if (mask[i] & groupbit) buf[n] = rmass[i];
      else buf[n] = 0.0;
      n += nvalues;
    }
  } else {
    for (int i = 0; i < nlocal; i++) {
      if (mask[i] & groupbit) buf[n] = mass[type[i]];
      else buf[n] = 0.0;
      n += nvalues;
    }
  }
}

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::pack_x(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][0];
    else buf[n] = 0.0;
    n += nvalues;
  }
}

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::pack_y(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][1];
    else buf[n] = 0.0;
    n += nvalues;
  }
}

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::pack_z(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_xs(int n)
{
  double **x = atom->x;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  double boxxlo = domain->boxlo[0];
  double invxprd = 1.0/domain->xprd;

  for (int i = 0; i < nlocal; i++) {
    if (mask[i] & groupbit) buf[n] = (x[i][0] - boxxlo) * invxprd;
    else buf[n] = 0.0;
    n += nvalues;
  }
}

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::pack_ys(int n)
{
  double **x = atom->x;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  double boxylo = domain->boxlo[1];
  double invyprd = 1.0/domain->yprd;

  for (int i = 0; i < nlocal; i++) {
    if (mask[i] & groupbit) buf[n] = (x[i][1] - boxylo) * invyprd;
    else buf[n] = 0.0;
    n += nvalues;
  }
}

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::pack_zs(int n)
{
  double **x = atom->x;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  double boxzlo = domain->boxlo[2];
  double invzprd = 1.0/domain->zprd;

  for (int i = 0; i < nlocal; i++) {
    if (mask[i] & groupbit) buf[n] = (x[i][2] - boxzlo) * invzprd;
    else buf[n] = 0.0;
    n += nvalues;
  }
}

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::pack_xs_triclinic(int n)
{
  double **x = atom->x;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  double *boxlo = domain->boxlo;
  double *h_inv = domain->h_inv;

  for (int i = 0; i < nlocal; i++) {
    if (mask[i] & groupbit) 
      buf[n] = h_inv[0]*(x[i][0]-boxlo[0]) + 
	h_inv[5]*(x[i][1]-boxlo[1]) + h_inv[4]*(x[i][2]-boxlo[2]);
    else buf[n] = 0.0;
    n += nvalues;
  }
}

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::pack_ys_triclinic(int n)
{
  double **x = atom->x;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  double *boxlo = domain->boxlo;
  double *h_inv = domain->h_inv;

  for (int i = 0; i < nlocal; i++) {
    if (mask[i] & groupbit)
      buf[n] = h_inv[1]*(x[i][1]-boxlo[1]) + h_inv[3]*(x[i][2]-boxlo[2]);
    else buf[n] = 0.0;
    n += nvalues;
  }
}

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::pack_zs_triclinic(int n)
{
  double **x = atom->x;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  double *boxlo = domain->boxlo;
  double *h_inv = domain->h_inv;

  for (int i = 0; i < nlocal; i++) {
    if (mask[i] & groupbit)
      buf[n] = h_inv[2]*(x[i][2]-boxlo[2]);
    else buf[n] = 0.0;
    n += nvalues;
  }
}

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::pack_xu(int n)
{
  double **x = atom->x;
  int *image = atom->image;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  double xprd = domain->xprd;

  for (int i = 0; i < nlocal; i++) {
    if (mask[i] & groupbit) 
      buf[n] = x[i][0] + ((image[i] & 1023) - 512) * xprd;
    else buf[n] = 0.0;
    n += nvalues;
  }
}

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::pack_yu(int n)
{
  double **x = atom->x;
  int *image = atom->image;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  double yprd = domain->yprd;

  for (int i = 0; i < nlocal; i++) {
    if (mask[i] & groupbit)
      buf[n] = x[i][1] + ((image[i] >> 10 & 1023) - 512) * yprd;
    else buf[n] = 0.0;
    n += nvalues;
  }
}

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::pack_zu(int n)
{
  double **x = atom->x;
  int *image = atom->image;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  double zprd = domain->zprd;

  for (int i = 0; i < nlocal; i++) {
    if (mask[i] & groupbit)
      buf[n] = x[i][2] + ((image[i] >> 20) - 512) * zprd;
    else buf[n] = 0.0;
    n += nvalues;
  }
}

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::pack_xu_triclinic(int n)
{
  double **x = atom->x;
  int *image = atom->image;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  double *h = domain->h;
  int xbox,ybox,zbox;

  for (int i = 0; i < nlocal; i++) {
    if (mask[i] & groupbit) {
      xbox = (image[i] & 1023) - 512;
      ybox = (image[i] >> 10 & 1023) - 512;
      zbox = (image[i] >> 20) - 512;
      buf[n] = x[i][0] + h[0]*xbox + h[5]*ybox + h[4]*zbox;
    } else buf[n] = 0.0;
    n += nvalues;
  }
}

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::pack_yu_triclinic(int n)
{
  double **x = atom->x;
  int *image = atom->image;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  double *h = domain->h;
  int ybox,zbox;

  for (int i = 0; i < nlocal; i++) {
    if (mask[i] & groupbit) {
      ybox = (image[i] >> 10 & 1023) - 512;
      zbox = (image[i] >> 20) - 512;
      buf[n] = x[i][1] + h[1]*ybox + h[3]*zbox;
    } else buf[n] = 0.0;
    n += nvalues;
  }
}

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::pack_zu_triclinic(int n)
{
  double **x = atom->x;
  int *image = atom->image;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  double *h = domain->h;
  int zbox;

  for (int i = 0; i < nlocal; i++) {
    if (mask[i] & groupbit) {
      zbox = (image[i] >> 20) - 512;
      buf[n] = x[i][2] + h[2]*zbox;
    } else buf[n] = 0.0;
    n += nvalues;
  }
}

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::pack_ix(int n)
{
  int *image = atom->image;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  for (int i = 0; i < nlocal; i++) {
    if (mask[i] & groupbit) buf[n] = (image[i] & 1023) - 512;
    else buf[n] = 0.0;
    n += nvalues;
  }
}

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::pack_iy(int n)
{
  int *image = atom->image;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  for (int i = 0; i < nlocal; i++) {
    if (mask[i] & groupbit) buf[n] = (image[i] >> 10 & 1023) - 512;
    else buf[n] = 0.0;
    n += nvalues;
  }
}

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::pack_iz(int n)
{
  int *image = atom->image;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  for (int i = 0; i < nlocal; i++) {
    if (mask[i] & groupbit) buf[n] = (image[i] >> 20) - 512;
    else buf[n] = 0.0;
    n += nvalues;
  }
}

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::pack_vx(int n)
{
  double **v = atom->v;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  for (int i = 0; i < nlocal; i++) {
    if (mask[i] & groupbit) buf[n] = v[i][0];
    else buf[n] = 0.0;
    n += nvalues;
  }
}

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::pack_vy(int n)
{
  double **v = atom->v;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  for (int i = 0; i < nlocal; i++) {
    if (mask[i] & groupbit) buf[n] = v[i][1];
    else buf[n] = 0.0;
    n += nvalues;
  }
}

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::pack_vz(int n)
{
  double **v = atom->v;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  for (int i = 0; i < nlocal; i++) {
    if (mask[i] & groupbit) buf[n] = v[i][2];
    else buf[n] = 0.0;
    n += nvalues;
  }
}

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::pack_fx(int n)
{
  double **f = atom->f;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  for (int i = 0; i < nlocal; i++) {
    if (mask[i] & groupbit) buf[n] = f[i][0];
    else buf[n] = 0.0;
    n += nvalues;
  }
}

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::pack_fy(int n)
{
  double **f = atom->f;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  for (int i = 0; i < nlocal; i++) {
    if (mask[i] & groupbit) buf[n] = f[i][1];
    else buf[n] = 0.0;
    n += nvalues;
  }
}

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::pack_fz(int n)
{
  double **f = atom->f;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  for (int i = 0; i < nlocal; i++) {
    if (mask[i] & groupbit) buf[n] = f[i][2];
    else buf[n] = 0.0;
    n += nvalues;
  }
}

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::pack_q(int n)
{
  double *q = atom->q;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  for (int i = 0; i < nlocal; i++) {
    if (mask[i] & groupbit) buf[n] = q[i];
    else buf[n] = 0.0;
    n += nvalues;
  }
}

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::pack_mux(int n)
{
  double **mu = atom->mu;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  for (int i = 0; i < nlocal; i++) {
    if (mask[i] & groupbit) buf[n] = mu[i][0];
    else buf[n] = 0.0;
    n += nvalues;
  }
}

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::pack_muy(int n)
{
  double **mu = atom->mu;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  for (int i = 0; i < nlocal; i++) {
    if (mask[i] & groupbit) buf[n] = mu[i][1];
    else buf[n] = 0.0;
    n += nvalues;
  }
}

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::pack_muz(int n)
{
  double **mu = atom->mu;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  for (int i = 0; i < nlocal; i++) {
    if (mask[i] & groupbit) buf[n] = mu[i][2];
    else buf[n] = 0.0;
    n += nvalues;
  }
}

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::pack_radius(int n)
{
  double *radius = atom->radius;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  for (int i = 0; i < nlocal; i++) {
    if (mask[i] & groupbit) buf[n] = radius[i];
    else buf[n] = 0.0;
    n += nvalues;
  }
}

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::pack_omegax(int n)
{
  double **omega = atom->omega;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  for (int i = 0; i < nlocal; i++) {
    if (mask[i] & groupbit) buf[n] = omega[i][0];
    else buf[n] = 0.0;
    n += nvalues;
  }
}

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::pack_omegay(int n)
{
  double **omega = atom->omega;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  for (int i = 0; i < nlocal; i++) {
    if (mask[i] & groupbit) buf[n] = omega[i][1];
    else buf[n] = 0.0;
    n += nvalues;
  }
}

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::pack_omegaz(int n)
{
  double **omega = atom->omega;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  for (int i = 0; i < nlocal; i++) {
    if (mask[i] & groupbit) buf[n] = omega[i][2];
    else buf[n] = 0.0;
    n += nvalues;
  }
}

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::pack_angmomx(int n)
{
  double **angmom = atom->angmom;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  for (int i = 0; i < nlocal; i++) {
    if (mask[i] & groupbit) buf[n] = angmom[i][0];
    else buf[n] = 0.0;
    n += nvalues;
  }
}

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::pack_angmomy(int n)
{
  double **angmom = atom->angmom;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  for (int i = 0; i < nlocal; i++) {
    if (mask[i] & groupbit) buf[n] = angmom[i][1];
    else buf[n] = 0.0;
    n += nvalues;
  }
}

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::pack_angmomz(int n)
{
  double **angmom = atom->angmom;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  for (int i = 0; i < nlocal; i++) {
    if (mask[i] & groupbit) buf[n] = angmom[i][2];
    else buf[n] = 0.0;
    n += nvalues;
  }
}

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::pack_quatw(int n)
{
  double **quat = atom->quat;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  for (int i = 0; i < nlocal; i++) {
    if (mask[i] & groupbit) buf[n] = quat[i][0];
    else buf[n] = 0.0;
    n += nvalues;
  }
}

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::pack_quati(int n)
{
  double **quat = atom->quat;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  for (int i = 0; i < nlocal; i++) {
    if (mask[i] & groupbit) buf[n] = quat[i][1];
    else buf[n] = 0.0;
    n += nvalues;
  }
}

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::pack_quatj(int n)
{
  double **quat = atom->quat;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  for (int i = 0; i < nlocal; i++) {
    if (mask[i] & groupbit) buf[n] = quat[i][2];
    else buf[n] = 0.0;
    n += nvalues;
  }
}

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::pack_quatk(int n)
{
  double **quat = atom->quat;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  for (int i = 0; i < nlocal; i++) {
    if (mask[i] & groupbit) buf[n] = quat[i][3];
    else buf[n] = 0.0;
    n += nvalues;
  }
}

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::pack_tqx(int n)
{
  double **torque = atom->torque;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  for (int i = 0; i < nlocal; i++) {
    if (mask[i] & groupbit) buf[n] = torque[i][0];
    else buf[n] = 0.0;
    n += nvalues;
  }
}

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::pack_tqy(int n)
{
  double **torque = atom->torque;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  for (int i = 0; i < nlocal; i++) {
    if (mask[i] & groupbit) buf[n] = torque[i][1];
    else buf[n] = 0.0;
    n += nvalues;
  }
}

/* ---------------------------------------------------------------------- */

void ComputePropertyAtom::pack_tqz(int n)
{
  double **torque = atom->torque;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  for (int i = 0; i < nlocal; i++) {
    if (mask[i] & groupbit) buf[n] = torque[i][2];
    else buf[n] = 0.0;
    n += nvalues;
  }
}