lammps/src/atom_vec_hybrid.cpp

/* ----------------------------------------------------------------------
   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 <stdlib.h>
#include <string.h>
#include "atom_vec_hybrid.h"
#include "atom.h"
#include "domain.h"
#include "modify.h"
#include "fix.h"
#include "memory.h"
#include "error.h"

using namespace LAMMPS_NS;

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

AtomVecHybrid::AtomVecHybrid(LAMMPS *lmp) : AtomVec(lmp) {}

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

AtomVecHybrid::~AtomVecHybrid()
{
  for (int k = 0; k < nstyles; k++) delete styles[k];
  delete [] styles;
  for (int k = 0; k < nstyles; k++) delete [] keywords[k];
  delete [] keywords;
}

/* ----------------------------------------------------------------------
   process sub-style args
------------------------------------------------------------------------- */

void AtomVecHybrid::process_args(int narg, char **arg)
{
  // build list of all known atom styles

  build_styles();

  // allocate list of sub-styles as big as possibly needed if no extra args

  styles = new AtomVec*[narg];
  keywords = new char*[narg];

  // allocate each sub-style
  // call process_args() with set of args that are not atom style names
  // use known_style() to determine which args these are

  int i,jarg,dummy;

  int iarg = 0;
  nstyles = 0;
  while (iarg < narg) {
    if (strcmp(arg[iarg],"hybrid") == 0)
      error->all(FLERR,"Atom style hybrid cannot have hybrid as an argument");
    for (i = 0; i < nstyles; i++)
      if (strcmp(arg[iarg],keywords[i]) == 0)
        error->all(FLERR,"Atom style hybrid cannot use same atom style twice");
    styles[nstyles] = atom->new_avec(arg[iarg],1,dummy);
    keywords[nstyles] = new char[strlen(arg[iarg])+1];
    strcpy(keywords[nstyles],arg[iarg]);
    jarg = iarg + 1;
    while (jarg < narg && !known_style(arg[jarg])) jarg++;
    styles[nstyles]->process_args(jarg-iarg-1,&arg[iarg+1]);
    iarg = jarg;
    nstyles++;
  }

  // free allstyles created by build_styles()

  for (int i = 0; i < nallstyles; i++) delete [] allstyles[i];
  delete [] allstyles;

  // hybrid settings are MAX or MIN of sub-style settings
  // hybrid sizes are minimal values plus extra values for each sub-style

  molecular = 0;
  comm_x_only = comm_f_only = 1;

  size_forward = 3;
  size_reverse = 3;
  size_border = 6;
  size_data_atom = 5;
  size_data_vel = 4;
  xcol_data = 3;

  for (int k = 0; k < nstyles; k++) {
    if ((styles[k]->molecular == 1 && molecular == 2) ||
        (styles[k]->molecular == 2 && molecular == 1))
      error->all(FLERR,"Cannot mix molecular and molecule template "
                 "atom styles");
    molecular = MAX(molecular,styles[k]->molecular);

    bonds_allow = MAX(bonds_allow,styles[k]->bonds_allow);
    angles_allow = MAX(angles_allow,styles[k]->angles_allow);
    dihedrals_allow = MAX(dihedrals_allow,styles[k]->dihedrals_allow);
    impropers_allow = MAX(impropers_allow,styles[k]->impropers_allow);
    mass_type = MAX(mass_type,styles[k]->mass_type);
    dipole_type = MAX(dipole_type,styles[k]->dipole_type);
    forceclearflag = MAX(forceclearflag,styles[k]->forceclearflag);

    if (styles[k]->molecular == 2) onemols = styles[k]->onemols;

    comm_x_only = MIN(comm_x_only,styles[k]->comm_x_only);
    comm_f_only = MIN(comm_f_only,styles[k]->comm_f_only);
    size_forward += styles[k]->size_forward - 3;
    size_reverse += styles[k]->size_reverse - 3;
    size_border += styles[k]->size_border - 6;
    size_data_atom += styles[k]->size_data_atom - 5;
    size_data_vel += styles[k]->size_data_vel - 4;
  }

  size_velocity = 3;
  if (atom->omega_flag) size_velocity += 3;
  if (atom->angmom_flag) size_velocity += 3;
}

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

void AtomVecHybrid::init()
{
  AtomVec::init();
  for (int k = 0; k < nstyles; k++) styles[k]->init();
}

/* ----------------------------------------------------------------------
   grow atom arrays
   n = 0 grows arrays by a chunk
   n > 0 allocates arrays to size n
------------------------------------------------------------------------- */

void AtomVecHybrid::grow(int n)
{
  if (n == 0) grow_nmax();
  else nmax = n;
  atom->nmax = nmax;
  if (nmax < 0 || nmax > MAXSMALLINT)
    error->one(FLERR,"Per-processor system is too big");

  // sub-styles perform all reallocation
  // turn off nextra_grow so hybrid can do that once below

  int tmp = atom->nextra_grow;
  atom->nextra_grow = 0;
  for (int k = 0; k < nstyles; k++) styles[k]->grow(nmax);
  atom->nextra_grow = tmp;

  // insure hybrid local ptrs and sub-style ptrs are up to date
  // for sub-styles, do this in case
  //   multiple sub-style reallocs of same array occurred

  grow_reset();

  if (atom->nextra_grow)
    for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
      modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax);
}

/* ----------------------------------------------------------------------
   reset local array ptrs
------------------------------------------------------------------------- */

void AtomVecHybrid::grow_reset()
{
  tag = atom->tag; type = atom->type;
  mask = atom->mask; image = atom->image;
  x = atom->x; v = atom->v; f = atom->f;
  omega = atom->omega; angmom = atom->angmom;

  for (int k = 0; k < nstyles; k++) styles[k]->grow_reset();
}

/* ----------------------------------------------------------------------
   copy atom I info to atom J for all sub-styles
------------------------------------------------------------------------- */

void AtomVecHybrid::copy(int i, int j, int delflag)
{
  int tmp = atom->nextra_grow;
  atom->nextra_grow = 0;
  for (int k = 0; k < nstyles; k++) styles[k]->copy(i,j,delflag);
  atom->nextra_grow = tmp;

  if (atom->nextra_grow)
    for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
      modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j,delflag);
}

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

void AtomVecHybrid::clear_bonus()
{
  for (int k = 0; k < nstyles; k++) styles[k]->clear_bonus();
}

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

void AtomVecHybrid::force_clear(int n, size_t nbytes)
{
  for (int k = 0; k < nstyles; k++)
    if (styles[k]->forceclearflag) styles[k]->force_clear(n,nbytes);
}

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

int AtomVecHybrid::pack_comm(int n, int *list, double *buf,
                             int pbc_flag, int *pbc)
{
  int i,j,k,m;
  double dx,dy,dz;

  m = 0;
  if (pbc_flag == 0) {
    for (i = 0; i < n; i++) {
      j = list[i];
      buf[m++] = x[j][0];
      buf[m++] = x[j][1];
      buf[m++] = x[j][2];
    }
  } else {
    if (domain->triclinic == 0) {
      dx = pbc[0]*domain->xprd;
      dy = pbc[1]*domain->yprd;
      dz = pbc[2]*domain->zprd;
    } else {
      dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz;
      dy = pbc[1]*domain->yprd + pbc[3]*domain->yz;
      dz = pbc[2]*domain->zprd;
    }
    for (i = 0; i < n; i++) {
      j = list[i];
      buf[m++] = x[j][0] + dx;
      buf[m++] = x[j][1] + dy;
      buf[m++] = x[j][2] + dz;
    }
  }

  // pack sub-style contributions as contiguous chunks

  for (k = 0; k < nstyles; k++)
    m += styles[k]->pack_comm_hybrid(n,list,&buf[m]);

  return m;
}

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

int AtomVecHybrid::pack_comm_vel(int n, int *list, double *buf,
                                 int pbc_flag, int *pbc)
{
  int i,j,k,m;
  double dx,dy,dz,dvx,dvy,dvz;
  int omega_flag = atom->omega_flag;
  int angmom_flag = atom->angmom_flag;

  m = 0;
  if (pbc_flag == 0) {
    for (i = 0; i < n; i++) {
      j = list[i];
      buf[m++] = x[j][0];
      buf[m++] = x[j][1];
      buf[m++] = x[j][2];
      buf[m++] = v[j][0];
      buf[m++] = v[j][1];
      buf[m++] = v[j][2];
      if (omega_flag) {
        buf[m++] = omega[j][0];
        buf[m++] = omega[j][1];
        buf[m++] = omega[j][2];
      }
      if (angmom_flag) {
        buf[m++] = angmom[j][0];
        buf[m++] = angmom[j][1];
        buf[m++] = angmom[j][2];
      }
    }
  } else {
    if (domain->triclinic == 0) {
      dx = pbc[0]*domain->xprd;
      dy = pbc[1]*domain->yprd;
      dz = pbc[2]*domain->zprd;
    } else {
      dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz;
      dy = pbc[1]*domain->yprd + pbc[3]*domain->yz;
      dz = pbc[2]*domain->zprd;
    }
    if (!deform_vremap) {
      for (i = 0; i < n; i++) {
        j = list[i];
        buf[m++] = x[j][0] + dx;
        buf[m++] = x[j][1] + dy;
        buf[m++] = x[j][2] + dz;
        buf[m++] = v[j][0];
        buf[m++] = v[j][1];
        buf[m++] = v[j][2];
        if (omega_flag) {
          buf[m++] = omega[j][0];
          buf[m++] = omega[j][1];
          buf[m++] = omega[j][2];
        }
        if (angmom_flag) {
          buf[m++] = angmom[j][0];
          buf[m++] = angmom[j][1];
          buf[m++] = angmom[j][2];
        }
      }
    } else {
      dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4];
      dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3];
      dvz = pbc[2]*h_rate[2];
      for (i = 0; i < n; i++) {
        j = list[i];
        buf[m++] = x[j][0] + dx;
        buf[m++] = x[j][1] + dy;
        buf[m++] = x[j][2] + dz;
        if (mask[i] & deform_groupbit) {
          buf[m++] = v[j][0] + dvx;
          buf[m++] = v[j][1] + dvy;
          buf[m++] = v[j][2] + dvz;
        } else {
          buf[m++] = v[j][0];
          buf[m++] = v[j][1];
          buf[m++] = v[j][2];
        }
        if (omega_flag) {
          buf[m++] = omega[j][0];
          buf[m++] = omega[j][1];
          buf[m++] = omega[j][2];
        }
        if (angmom_flag) {
          buf[m++] = angmom[j][0];
          buf[m++] = angmom[j][1];
          buf[m++] = angmom[j][2];
        }
      }
    }
  }

  // pack sub-style contributions as contiguous chunks

  for (k = 0; k < nstyles; k++)
    m += styles[k]->pack_comm_hybrid(n,list,&buf[m]);

  return m;
}

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

void AtomVecHybrid::unpack_comm(int n, int first, double *buf)
{
  int i,k,m,last;

  m = 0;
  last = first + n;
  for (i = first; i < last; i++) {
    x[i][0] = buf[m++];
    x[i][1] = buf[m++];
    x[i][2] = buf[m++];
  }

  // unpack sub-style contributions as contiguous chunks

  for (k = 0; k < nstyles; k++)
    m += styles[k]->unpack_comm_hybrid(n,first,&buf[m]);
}

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

void AtomVecHybrid::unpack_comm_vel(int n, int first, double *buf)
{
  int i,k,m,last;
  int omega_flag = atom->omega_flag;
  int angmom_flag = atom->angmom_flag;

  m = 0;
  last = first + n;
  for (i = first; i < last; i++) {
    x[i][0] = buf[m++];
    x[i][1] = buf[m++];
    x[i][2] = buf[m++];
    v[i][0] = buf[m++];
    v[i][1] = buf[m++];
    v[i][2] = buf[m++];
    if (omega_flag) {
      omega[i][0] = buf[m++];
      omega[i][1] = buf[m++];
      omega[i][2] = buf[m++];
    }
    if (angmom_flag) {
      angmom[i][0] = buf[m++];
      angmom[i][1] = buf[m++];
      angmom[i][2] = buf[m++];
    }
  }

  // unpack sub-style contributions as contiguous chunks

  for (k = 0; k < nstyles; k++)
    m += styles[k]->unpack_comm_hybrid(n,first,&buf[m]);
}

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

int AtomVecHybrid::pack_reverse(int n, int first, double *buf)
{
  int i,k,m,last;

  m = 0;
  last = first + n;
  for (i = first; i < last; i++) {
    buf[m++] = f[i][0];
    buf[m++] = f[i][1];
    buf[m++] = f[i][2];
  }

  // pack sub-style contributions as contiguous chunks

  for (k = 0; k < nstyles; k++)
    m += styles[k]->pack_reverse_hybrid(n,first,&buf[m]);

  return m;
}

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

void AtomVecHybrid::unpack_reverse(int n, int *list, double *buf)
{
  int i,j,k,m;

  m = 0;
  for (i = 0; i < n; i++) {
    j = list[i];
    f[j][0] += buf[m++];
    f[j][1] += buf[m++];
    f[j][2] += buf[m++];
  }

  // unpack sub-style contributions as contiguous chunks

  for (k = 0; k < nstyles; k++)
    m += styles[k]->unpack_reverse_hybrid(n,list,&buf[m]);
}

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

int AtomVecHybrid::pack_border(int n, int *list, double *buf,
                               int pbc_flag, int *pbc)
{
  int i,j,k,m;
  double dx,dy,dz;

  m = 0;
  if (pbc_flag == 0) {
    for (i = 0; i < n; i++) {
      j = list[i];
      buf[m++] = x[j][0];
      buf[m++] = x[j][1];
      buf[m++] = x[j][2];
      buf[m++] = ubuf(tag[j]).d;
      buf[m++] = ubuf(type[j]).d;
      buf[m++] = ubuf(mask[j]).d;
    }
  } else {
    if (domain->triclinic == 0) {
      dx = pbc[0]*domain->xprd;
      dy = pbc[1]*domain->yprd;
      dz = pbc[2]*domain->zprd;
    } else {
      dx = pbc[0];
      dy = pbc[1];
      dz = pbc[2];
    }
    for (i = 0; i < n; i++) {
      j = list[i];
      buf[m++] = x[j][0] + dx;
      buf[m++] = x[j][1] + dy;
      buf[m++] = x[j][2] + dz;
      buf[m++] = ubuf(tag[j]).d;
      buf[m++] = ubuf(type[j]).d;
      buf[m++] = ubuf(mask[j]).d;
    }
  }

  // pack sub-style contributions as contiguous chunks

  for (k = 0; k < nstyles; k++)
    m += styles[k]->pack_border_hybrid(n,list,&buf[m]);

  if (atom->nextra_border)
    for (int iextra = 0; iextra < atom->nextra_border; iextra++)
      m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]);

  return m;
}

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

int AtomVecHybrid::pack_border_vel(int n, int *list, double *buf,
                                   int pbc_flag, int *pbc)
{
  int i,j,k,m;
  double dx,dy,dz,dvx,dvy,dvz;
  int omega_flag = atom->omega_flag;
  int angmom_flag = atom->angmom_flag;

  m = 0;
  if (pbc_flag == 0) {
    for (i = 0; i < n; i++) {
      j = list[i];
      buf[m++] = x[j][0];
      buf[m++] = x[j][1];
      buf[m++] = x[j][2];
      buf[m++] = ubuf(tag[j]).d;
      buf[m++] = ubuf(type[j]).d;
      buf[m++] = ubuf(mask[j]).d;
      buf[m++] = v[j][0];
      buf[m++] = v[j][1];
      buf[m++] = v[j][2];
      if (omega_flag) {
        buf[m++] = omega[j][0];
        buf[m++] = omega[j][1];
        buf[m++] = omega[j][2];
      }
      if (angmom_flag) {
        buf[m++] = angmom[j][0];
        buf[m++] = angmom[j][1];
        buf[m++] = angmom[j][2];
      }
    }
  } else {
    if (domain->triclinic == 0) {
      dx = pbc[0]*domain->xprd;
      dy = pbc[1]*domain->yprd;
      dz = pbc[2]*domain->zprd;
    } else {
      dx = pbc[0];
      dy = pbc[1];
      dz = pbc[2];
    }
    if (!deform_vremap) {
      for (i = 0; i < n; i++) {
        j = list[i];
        buf[m++] = x[j][0] + dx;
        buf[m++] = x[j][1] + dy;
        buf[m++] = x[j][2] + dz;
        buf[m++] = ubuf(tag[j]).d;
        buf[m++] = ubuf(type[j]).d;
        buf[m++] = ubuf(mask[j]).d;
        buf[m++] = v[j][0];
        buf[m++] = v[j][1];
        buf[m++] = v[j][2];
        if (omega_flag) {
          buf[m++] = omega[j][0];
          buf[m++] = omega[j][1];
          buf[m++] = omega[j][2];
        }
        if (angmom_flag) {
          buf[m++] = angmom[j][0];
          buf[m++] = angmom[j][1];
          buf[m++] = angmom[j][2];
        }
      }
    } else {
      dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4];
      dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3];
      dvz = pbc[2]*h_rate[2];
      for (i = 0; i < n; i++) {
        j = list[i];
        buf[m++] = x[j][0] + dx;
        buf[m++] = x[j][1] + dy;
        buf[m++] = x[j][2] + dz;
        buf[m++] = ubuf(tag[j]).d;
        buf[m++] = ubuf(type[j]).d;
        buf[m++] = ubuf(mask[j]).d;
        if (mask[i] & deform_groupbit) {
          buf[m++] = v[j][0] + dvx;
          buf[m++] = v[j][1] + dvy;
          buf[m++] = v[j][2] + dvz;
        } else {
          buf[m++] = v[j][0];
          buf[m++] = v[j][1];
          buf[m++] = v[j][2];
        }
        if (omega_flag) {
          buf[m++] = omega[j][0];
          buf[m++] = omega[j][1];
          buf[m++] = omega[j][2];
        }
        if (angmom_flag) {
          buf[m++] = angmom[j][0];
          buf[m++] = angmom[j][1];
          buf[m++] = angmom[j][2];
        }
      }
    }
  }

  // pack sub-style contributions as contiguous chunks

  for (k = 0; k < nstyles; k++)
    m += styles[k]->pack_border_hybrid(n,list,&buf[m]);

  if (atom->nextra_border)
    for (int iextra = 0; iextra < atom->nextra_border; iextra++)
      m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]);

  return m;
}

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

void AtomVecHybrid::unpack_border(int n, int first, double *buf)
{
  int i,k,m,last;

  m = 0;
  last = first + n;
  for (i = first; i < last; i++) {
    if (i == nmax) grow(0);
    x[i][0] = buf[m++];
    x[i][1] = buf[m++];
    x[i][2] = buf[m++];
    tag[i] = (tagint) ubuf(buf[m++]).i;
    type[i] = (int) ubuf(buf[m++]).i;
    mask[i] = (int) ubuf(buf[m++]).i;
  }

  // unpack sub-style contributions as contiguous chunks

  for (k = 0; k < nstyles; k++)
    m += styles[k]->unpack_border_hybrid(n,first,&buf[m]);

  if (atom->nextra_border)
    for (int iextra = 0; iextra < atom->nextra_border; iextra++)
      m += modify->fix[atom->extra_border[iextra]]->
        unpack_border(n,first,&buf[m]);
}

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

void AtomVecHybrid::unpack_border_vel(int n, int first, double *buf)
{
  int i,k,m,last;
  int omega_flag = atom->omega_flag;
  int angmom_flag = atom->angmom_flag;

  m = 0;
  last = first + n;
  for (i = first; i < last; i++) {
    if (i == nmax) grow(0);
    x[i][0] = buf[m++];
    x[i][1] = buf[m++];
    x[i][2] = buf[m++];
    tag[i] = (tagint) ubuf(buf[m++]).i;
    type[i] = (int) ubuf(buf[m++]).i;
    mask[i] = (int) ubuf(buf[m++]).i;
    v[i][0] = buf[m++];
    v[i][1] = buf[m++];
    v[i][2] = buf[m++];
    if (omega_flag) {
      omega[i][0] = buf[m++];
      omega[i][1] = buf[m++];
      omega[i][2] = buf[m++];
    }
    if (angmom_flag) {
      angmom[i][0] = buf[m++];
      angmom[i][1] = buf[m++];
      angmom[i][2] = buf[m++];
    }
  }

  // unpack sub-style contributions as contiguous chunks

  for (k = 0; k < nstyles; k++)
    m += styles[k]->unpack_border_hybrid(n,first,&buf[m]);

  if (atom->nextra_border)
    for (int iextra = 0; iextra < atom->nextra_border; iextra++)
      m += modify->fix[atom->extra_border[iextra]]->
        unpack_border(n,first,&buf[m]);
}

/* ----------------------------------------------------------------------
   pack data for atom I for sending to another proc
   pack each sub-style one after the other
------------------------------------------------------------------------- */

int AtomVecHybrid::pack_exchange(int i, double *buf)
{
  int k,m;

  int tmp = atom->nextra_grow;
  atom->nextra_grow = 0;

  m = 0;
  for (k = 0; k < nstyles; k++)
    m += styles[k]->pack_exchange(i,&buf[m]);

  atom->nextra_grow = tmp;

  if (atom->nextra_grow)
    for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
      m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i,&buf[m]);

  buf[0] = m;
  return m;
}

/* ----------------------------------------------------------------------
   unpack data for single atom received from another proc
   unpack each sub-style one after the other
   grow() occurs here so arrays for all sub-styles are grown
------------------------------------------------------------------------- */

int AtomVecHybrid::unpack_exchange(double *buf)
{
  int k,m;

  int nlocal = atom->nlocal;
  if (nlocal == nmax) grow(0);

  int tmp = atom->nextra_grow;
  atom->nextra_grow = 0;

  m = 0;
  for (k = 0; k < nstyles; k++) {
    m += styles[k]->unpack_exchange(&buf[m]);
    atom->nlocal--;
  }

  atom->nextra_grow = tmp;

  if (atom->nextra_grow)
    for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
      m += modify->fix[atom->extra_grow[iextra]]->
        unpack_exchange(nlocal,&buf[m]);

  atom->nlocal++;
  return m;
}

/* ----------------------------------------------------------------------
   size of restart data for all atoms owned by this proc
   include extra data stored by fixes
------------------------------------------------------------------------- */

int AtomVecHybrid::size_restart()
{
  int tmp = atom->nextra_restart;
  atom->nextra_restart = 0;

  int n = 0;
  for (int k = 0; k < nstyles; k++)
    n += styles[k]->size_restart();

  atom->nextra_restart = tmp;

  int nlocal = atom->nlocal;
  if (atom->nextra_restart)
    for (int iextra = 0; iextra < atom->nextra_restart; iextra++)
      for (int i = 0; i < nlocal; i++)
        n += modify->fix[atom->extra_restart[iextra]]->size_restart(i);

  return n;
}

/* ----------------------------------------------------------------------
   pack atom I's data for restart file including extra quantities
   xyz must be 1st 3 values, so that read_restart can test on them
   pack each sub-style one after the other
------------------------------------------------------------------------- */

int AtomVecHybrid::pack_restart(int i, double *buf)
{
  int tmp = atom->nextra_restart;
  atom->nextra_restart = 0;

  int m = 0;
  for (int k = 0; k < nstyles; k++)
    m += styles[k]->pack_restart(i,&buf[m]);

  atom->nextra_restart = tmp;

  if (atom->nextra_restart)
    for (int iextra = 0; iextra < atom->nextra_restart; iextra++)
      m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i,&buf[m]);

  buf[0] = m;
  return m;
}

/* ----------------------------------------------------------------------
   unpack data for one atom from restart file including extra quantities
   unpack each sub-style one after the other
   grow() occurs here so arrays for all sub-styles are grown
------------------------------------------------------------------------- */

int AtomVecHybrid::unpack_restart(double *buf)
{
  int nlocal = atom->nlocal;
  if (nlocal == nmax) {
    grow(0);
    if (atom->nextra_store)
      memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra");
  }

  int tmp = atom->nextra_store;
  atom->nextra_store = 0;

  int m = 0;
  for (int k = 0; k < nstyles; k++) {
    m += styles[k]->unpack_restart(&buf[m]);
    atom->nlocal--;
  }
  atom->nextra_store = tmp;

  double **extra = atom->extra;
  if (atom->nextra_store) {
    int size = static_cast<int> (buf[0]) - m;
    for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++];
  }

  atom->nlocal++;
  return m;
}

/* ----------------------------------------------------------------------
   create one atom of itype at coord
   create each sub-style one after the other
   grow() occurs here so arrays for all sub-styles are grown
------------------------------------------------------------------------- */

void AtomVecHybrid::create_atom(int itype, double *coord)
{
  int nlocal = atom->nlocal;
  if (nlocal == nmax) grow(0);

  for (int k = 0; k < nstyles; k++) {
    styles[k]->create_atom(itype,coord);
    atom->nlocal--;
  }
  atom->nlocal++;
}

/* ----------------------------------------------------------------------
   unpack one line from Atoms section of data file
   grow() occurs here so arrays for all sub-styles are grown
------------------------------------------------------------------------- */

void AtomVecHybrid::data_atom(double *coord, imageint imagetmp, char **values)
{
  int nlocal = atom->nlocal;
  if (nlocal == nmax) grow(0);

  tag[nlocal] = ATOTAGINT(values[0]);
  type[nlocal] = atoi(values[1]);
  if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
    error->one(FLERR,"Invalid atom type in Atoms section of data file");

  x[nlocal][0] = coord[0];
  x[nlocal][1] = coord[1];
  x[nlocal][2] = coord[2];

  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] = 0.0;
    omega[nlocal][1] = 0.0;
    omega[nlocal][2] = 0.0;
  }
  if (atom->angmom_flag) {
    angmom[nlocal][0] = 0.0;
    angmom[nlocal][1] = 0.0;
    angmom[nlocal][2] = 0.0;
  }

  // each sub-style parses sub-style specific values

  int m = 5;
  for (int k = 0; k < nstyles; k++)
    m += styles[k]->data_atom_hybrid(nlocal,&values[m]);

  atom->nlocal++;
}

/* ----------------------------------------------------------------------
   unpack one line from Velocities section of data file
------------------------------------------------------------------------- */

void AtomVecHybrid::data_vel(int m, char **values)
{
  v[m][0] = atof(values[0]);
  v[m][1] = atof(values[1]);
  v[m][2] = atof(values[2]);

  // each sub-style parses sub-style specific values

  int n = 3;
  for (int k = 0; k < nstyles; k++)
    n += styles[k]->data_vel_hybrid(m,&values[n]);
}

/* ----------------------------------------------------------------------
   pack atom info for data file including 3 image flags
------------------------------------------------------------------------- */

void AtomVecHybrid::pack_data(double **buf)
{
  int k,m;

  int nlocal = atom->nlocal;
  for (int i = 0; i < nlocal; i++) {
    buf[i][0] = ubuf(tag[i]).d;
    buf[i][1] = ubuf(type[i]).d;
    buf[i][2] = x[i][0];
    buf[i][3] = x[i][1];
    buf[i][4] = x[i][2];

    m = 5;
    for (k = 0; k < nstyles; k++)
      m += styles[k]->pack_data_hybrid(i,&buf[i][m]);

    buf[i][m] = ubuf((image[i] & IMGMASK) - IMGMAX).d;
    buf[i][m+1] = ubuf((image[i] >> IMGBITS & IMGMASK) - IMGMAX).d;
    buf[i][m+2] = ubuf((image[i] >> IMG2BITS) - IMGMAX).d;
  }
}

/* ----------------------------------------------------------------------
   write atom info to data file including 3 image flags
------------------------------------------------------------------------- */

void AtomVecHybrid::write_data(FILE *fp, int n, double **buf)
{
  int k,m;

  for (int i = 0; i < n; i++) {
    fprintf(fp,TAGINT_FORMAT " %d %-1.16e %-1.16e %-1.16e",
            (tagint) ubuf(buf[i][0]).i,(int) ubuf(buf[i][1]).i,
            buf[i][2],buf[i][3],buf[i][4]);

    m = 5;
    for (k = 0; k < nstyles; k++)
      m += styles[k]->write_data_hybrid(fp,&buf[i][m]);

    fprintf(fp," %d %d %d\n",
            (int) ubuf(buf[i][m]).i,(int) ubuf(buf[i][m+1]).i,
            (int) ubuf(buf[i][m+2]).i);
  }
}

/* ----------------------------------------------------------------------
   pack velocity info for data file
------------------------------------------------------------------------- */

void AtomVecHybrid::pack_vel(double **buf)
{
  int k,m;

  int nlocal = atom->nlocal;
  for (int i = 0; i < nlocal; i++) {
    buf[i][0] = ubuf(tag[i]).d;
    buf[i][1] = v[i][0];
    buf[i][2] = v[i][1];
    buf[i][3] = v[i][2];

    m = 4;
    for (k = 0; k < nstyles; k++)
      m += styles[k]->pack_vel_hybrid(i,&buf[i][m]);
  }
}

/* ----------------------------------------------------------------------
   write velocity info to data file
------------------------------------------------------------------------- */

void AtomVecHybrid::write_vel(FILE *fp, int n, double **buf)
{
  int k,m;

  for (int i = 0; i < n; i++) {
    fprintf(fp,TAGINT_FORMAT " %g %g %g",
            (tagint) ubuf(buf[i][0]).i,buf[i][1],buf[i][2],buf[i][3]);

    m = 4;
    for (k = 0; k < nstyles; k++)
      m += styles[k]->write_vel_hybrid(fp,&buf[i][m]);

    fprintf(fp,"\n");
  }
}

/* ----------------------------------------------------------------------
   assign an index to named atom property and return index
   returned value encodes which sub-style and index returned by sub-style
   return -1 if name is unknown to any sub-styles
------------------------------------------------------------------------- */

int AtomVecHybrid::property_atom(char *name)
{
  for (int k = 0; k < nstyles; k++) {
    int index = styles[k]->property_atom(name);
    if (index >= 0) return index*nstyles + k;
  }
  return -1;
}

/* ----------------------------------------------------------------------
   pack per-atom data into buf for ComputePropertyAtom
   index maps to data specific to this atom style
------------------------------------------------------------------------- */

void AtomVecHybrid::pack_property_atom(int multiindex, double *buf,
                                       int nvalues, int groupbit)
{
  int k = multiindex % nstyles;
  int index = multiindex/nstyles;
  styles[k]->pack_property_atom(index,buf,nvalues,groupbit);
}

/* ----------------------------------------------------------------------
   allstyles = list of all atom styles in this LAMMPS executable
------------------------------------------------------------------------- */

void AtomVecHybrid::build_styles()
{
  nallstyles = 0;
#define ATOM_CLASS
#define AtomStyle(key,Class) nallstyles++;
#include "style_atom.h"
#undef AtomStyle
#undef ATOM_CLASS

  allstyles = new char*[nallstyles];

  int n;
  nallstyles = 0;
#define ATOM_CLASS
#define AtomStyle(key,Class)                \
  n = strlen(#key) + 1;                     \
  allstyles[nallstyles] = new char[n];      \
  strcpy(allstyles[nallstyles],#key);       \
  nallstyles++;
#include "style_atom.h"
#undef AtomStyle
#undef ATOM_CLASS
}

/* ----------------------------------------------------------------------
   allstyles = list of all known atom styles
------------------------------------------------------------------------- */

int AtomVecHybrid::known_style(char *str)
{
  for (int i = 0; i < nallstyles; i++)
    if (strcmp(str,allstyles[i]) == 0) return 1;
  return 0;
}

/* ----------------------------------------------------------------------
   return # of bytes of allocated memory
------------------------------------------------------------------------- */

bigint AtomVecHybrid::memory_usage()
{
  bigint bytes = 0;
  for (int k = 0; k < nstyles; k++) bytes += styles[k]->memory_usage();
  return bytes;
}