lammps-sys 0.6.0

/* ----------------------------------------------------------------------
   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 "group.h"
#include <mpi.h>
#include <cmath>
#include <cstring>
#include <utility>
#include "domain.h"
#include "atom.h"
#include "force.h"
#include "comm.h"
#include "region.h"
#include "modify.h"
#include "fix.h"
#include "compute.h"
#include "output.h"
#include "input.h"
#include "variable.h"
#include "dump.h"
#include "math_extra.h"
#include "memory.h"
#include "error.h"

#include <map>

using namespace LAMMPS_NS;

#define MAX_GROUP 32
#define EPSILON 1.0e-6

enum{NONE,TYPE,MOLECULE,ID};
enum{LT,LE,GT,GE,EQ,NEQ,BETWEEN};

#define BIG 1.0e20

/* ----------------------------------------------------------------------
   initialize group memory
------------------------------------------------------------------------- */

Group::Group(LAMMPS *lmp) : Pointers(lmp)
{
  MPI_Comm_rank(world,&me);

  names = new char*[MAX_GROUP];
  bitmask = new int[MAX_GROUP];
  inversemask = new int[MAX_GROUP];
  dynamic = new int[MAX_GROUP];

  for (int i = 0; i < MAX_GROUP; i++) names[i] = NULL;
  for (int i = 0; i < MAX_GROUP; i++) bitmask[i] = 1 << i;
  for (int i = 0; i < MAX_GROUP; i++) inversemask[i] = bitmask[i] ^ ~0;
  for (int i = 0; i < MAX_GROUP; i++) dynamic[i] = 0;

  // create "all" group

  char *str = (char *) "all";
  int n = strlen(str) + 1;
  names[0] = new char[n];
  strcpy(names[0],str);
  ngroup = 1;
}

/* ----------------------------------------------------------------------
   free all memory
------------------------------------------------------------------------- */

Group::~Group()
{
  for (int i = 0; i < MAX_GROUP; i++) delete [] names[i];
  delete [] names;
  delete [] bitmask;
  delete [] inversemask;
  delete [] dynamic;
}

/* ----------------------------------------------------------------------
   assign atoms to a new or existing group
------------------------------------------------------------------------- */

void Group::assign(int narg, char **arg)
{
  int i;

  if (domain->box_exist == 0)
    error->all(FLERR,"Group command before simulation box is defined");
  if (narg < 2) error->all(FLERR,"Illegal group command");

  // delete the group if not being used elsewhere
  // clear mask of each atom assigned to this group

  if (strcmp(arg[1],"delete") == 0) {
    int igroup = find(arg[0]);
    if (igroup == -1) error->all(FLERR,"Could not find group delete group ID");
    if (igroup == 0) error->all(FLERR,"Cannot delete group all");
    for (i = 0; i < modify->nfix; i++)
      if (modify->fix[i]->igroup == igroup)
        error->all(FLERR,"Cannot delete group currently used by a fix");
    for (i = 0; i < modify->ncompute; i++)
      if (modify->compute[i]->igroup == igroup)
        error->all(FLERR,"Cannot delete group currently used by a compute");
    for (i = 0; i < output->ndump; i++)
      if (output->dump[i]->igroup == igroup)
        error->all(FLERR,"Cannot delete group currently used by a dump");
    if (atom->firstgroupname && strcmp(arg[0],atom->firstgroupname) == 0)
      error->all(FLERR,
                 "Cannot delete group currently used by atom_modify first");

    int *mask = atom->mask;
    int nlocal = atom->nlocal;
    int bits = inversemask[igroup];
    for (i = 0; i < nlocal; i++) mask[i] &= bits;

    if (dynamic[igroup]) {
      int n = strlen("GROUP_") + strlen(names[igroup]) + 1;
      char *fixID = new char[n];
      sprintf(fixID,"GROUP_%s",names[igroup]);
      modify->delete_fix(fixID);
      delete [] fixID;
    }

    delete [] names[igroup];
    names[igroup] = NULL;
    dynamic[igroup] = 0;
    ngroup--;

    return;
  }

  // clear the group

  if (strcmp(arg[1],"clear") == 0) {
    int igroup = find(arg[0]);
    if (igroup == -1) error->all (FLERR,"Could not find group clear group ID");
    if (igroup == 0) error->all (FLERR,"Cannot clear group all");

    int *mask = atom->mask;
    int nlocal = atom->nlocal;
    int bits = inversemask[igroup];
    for (i = 0; i < nlocal; i++) mask[i] &= bits;

    return;
  }

  // find group in existing list
  // add a new group if igroup = -1

  int igroup = find(arg[0]);

  if (igroup == -1) {
    if (ngroup == MAX_GROUP) error->all(FLERR,"Too many groups");
    igroup = find_unused();
    int n = strlen(arg[0]) + 1;
    names[igroup] = new char[n];
    strcpy(names[igroup],arg[0]);
    ngroup++;
  }

  double **x = atom->x;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;
  int bit = bitmask[igroup];

  // style = region
  // add to group if atom is in region

  if (strcmp(arg[1],"region") == 0) {

    if (narg != 3) error->all(FLERR,"Illegal group command");

    int iregion = domain->find_region(arg[2]);
    if (iregion == -1) error->all(FLERR,"Group region ID does not exist");
    domain->regions[iregion]->init();
    domain->regions[iregion]->prematch();

    for (i = 0; i < nlocal; i++)
      if (domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2]))
        mask[i] |= bit;

  // create an empty group

  } else if (strcmp(arg[1],"empty") == 0) {

    ; // nothing to do here

  // style = type, molecule, id
  // add to group if atom matches type/molecule/id or condition

  } else if (strcmp(arg[1],"type") == 0 || strcmp(arg[1],"molecule") == 0 ||
             strcmp(arg[1],"id") == 0) {

    if (narg < 3) error->all(FLERR,"Illegal group command");

    int category=NONE;
    if (strcmp(arg[1],"type") == 0) category = TYPE;
    else if (strcmp(arg[1],"molecule") == 0) category = MOLECULE;
    else if (strcmp(arg[1],"id") == 0) category = ID;

    if ((category == MOLECULE) && (!atom->molecular))
      error->all(FLERR,"Group command requires atom attribute molecule");

    if ((category == ID) && (!atom->tag_enable))
      error->all(FLERR,"Group command requires atom IDs");

    // args = logical condition

    if (narg > 3 &&
        (strcmp(arg[2],"<") == 0 || strcmp(arg[2],">") == 0 ||
         strcmp(arg[2],"<=") == 0 || strcmp(arg[2],">=") == 0 ||
         strcmp(arg[2],"==") == 0 || strcmp(arg[2],"!=") == 0 ||
         strcmp(arg[2],"<>") == 0)) {

      int condition = -1;
      if (strcmp(arg[2],"<") == 0) condition = LT;
      else if (strcmp(arg[2],"<=") == 0) condition = LE;
      else if (strcmp(arg[2],">") == 0) condition = GT;
      else if (strcmp(arg[2],">=") == 0) condition = GE;
      else if (strcmp(arg[2],"==") == 0) condition = EQ;
      else if (strcmp(arg[2],"!=") == 0) condition = NEQ;
      else if (strcmp(arg[2],"<>") == 0) condition = BETWEEN;
      else error->all(FLERR,"Illegal group command");

      tagint bound1,bound2;
      bound1 = force->tnumeric(FLERR,arg[3]);
      bound2 = -1;

      if (condition == BETWEEN) {
        if (narg != 5) error->all(FLERR,"Illegal group command");
        bound2 = force->tnumeric(FLERR,arg[4]);
      } else if (narg != 4) error->all(FLERR,"Illegal group command");

      int *attribute = NULL;
      tagint *tattribute = NULL;
      if (category == TYPE) attribute = atom->type;
      else if (category == MOLECULE) tattribute = atom->molecule;
      else if (category == ID) tattribute = atom->tag;

      // add to group if meets condition

      if (attribute) {
        if (condition == LT) {
          for (i = 0; i < nlocal; i++)
            if (attribute[i] < bound1) mask[i] |= bit;
        } else if (condition == LE) {
          for (i = 0; i < nlocal; i++)
            if (attribute[i] <= bound1) mask[i] |= bit;
        } else if (condition == GT) {
          for (i = 0; i < nlocal; i++)
            if (attribute[i] > bound1) mask[i] |= bit;
        } else if (condition == GE) {
          for (i = 0; i < nlocal; i++)
            if (attribute[i] >= bound1) mask[i] |= bit;
        } else if (condition == EQ) {
          for (i = 0; i < nlocal; i++)
            if (attribute[i] == bound1) mask[i] |= bit;
        } else if (condition == NEQ) {
          for (i = 0; i < nlocal; i++)
            if (attribute[i] != bound1) mask[i] |= bit;
        } else if (condition == BETWEEN) {
          for (i = 0; i < nlocal; i++)
            if (attribute[i] >= bound1 && attribute[i] <= bound2)
              mask[i] |= bit;
        }
      } else {
        if (condition == LT) {
          for (i = 0; i < nlocal; i++)
            if (tattribute[i] < bound1) mask[i] |= bit;
        } else if (condition == LE) {
          for (i = 0; i < nlocal; i++)
            if (tattribute[i] <= bound1) mask[i] |= bit;
        } else if (condition == GT) {
          for (i = 0; i < nlocal; i++)
            if (tattribute[i] > bound1) mask[i] |= bit;
        } else if (condition == GE) {
          for (i = 0; i < nlocal; i++)
            if (tattribute[i] >= bound1) mask[i] |= bit;
        } else if (condition == EQ) {
          for (i = 0; i < nlocal; i++)
            if (tattribute[i] == bound1) mask[i] |= bit;
        } else if (condition == NEQ) {
          for (i = 0; i < nlocal; i++)
            if (tattribute[i] != bound1) mask[i] |= bit;
        } else if (condition == BETWEEN) {
          for (i = 0; i < nlocal; i++)
            if (tattribute[i] >= bound1 && tattribute[i] <= bound2)
              mask[i] |= bit;
        }
      }

    // args = list of values

    } else {
      int *attribute = NULL;
      tagint *tattribute = NULL;
      if (category == TYPE) attribute = atom->type;
      else if (category == MOLECULE) tattribute = atom->molecule;
      else if (category == ID) tattribute = atom->tag;

      char *ptr;
      tagint start,stop,delta;

      for (int iarg = 2; iarg < narg; iarg++) {
        delta = 1;
        if (strchr(arg[iarg],':')) {
          ptr = strtok(arg[iarg],":");
          start = force->tnumeric(FLERR,ptr);
          ptr = strtok(NULL,":");
          stop = force->tnumeric(FLERR,ptr);
          ptr = strtok(NULL,":");
          if (ptr) delta = force->tnumeric(FLERR,ptr);
        } else {
          start = stop = force->tnumeric(FLERR,arg[iarg]);
        }
        if (delta < 1)
          error->all(FLERR,"Illegal range increment value");

        // add to group if attribute matches value or sequence

        if (attribute) {
          for (i = 0; i < nlocal; i++)
            if (attribute[i] >= start && attribute[i] <= stop &&
                (attribute[i]-start) % delta == 0) mask[i] |= bit;
        } else {
          for (i = 0; i < nlocal; i++)
            if (tattribute[i] >= start && tattribute[i] <= stop &&
                (tattribute[i]-start) % delta == 0) mask[i] |= bit;
        }
      }
    }

  // style = variable
  // add to group if atom-atyle variable is non-zero

  } else if (strcmp(arg[1],"variable") == 0) {

    int ivar = input->variable->find(arg[2]);
    if (ivar < 0) error->all(FLERR,"Variable name for group does not exist");
    if (!input->variable->atomstyle(ivar))
      error->all(FLERR,"Variable for group is invalid style");

    double *aflag;

    // aflag = evaluation of per-atom variable

    memory->create(aflag,nlocal,"group:aflag");
    input->variable->compute_atom(ivar,0,aflag,1,0);

    // add to group if per-atom variable evaluated to non-zero

    for (i = 0; i < nlocal; i++)
      if (aflag[i] != 0.0) mask[i] |= bit;

    memory->destroy(aflag);

  // style = include

  } else if (strcmp(arg[1],"include") == 0) {

    if (narg != 3) error->all(FLERR,"Illegal group command");
    if (strcmp(arg[2],"molecule") == 0) {
      if (!atom->molecular)
        error->all(FLERR,"Group command requires atom attribute molecule");

      add_molecules(igroup,bit);

    } else error->all(FLERR,"Illegal group command");

  // style = subtract

  } else if (strcmp(arg[1],"subtract") == 0) {

    if (narg < 4) error->all(FLERR,"Illegal group command");

    int length = narg-2;
    int *list = new int[length];

    int jgroup;
    for (int iarg = 2; iarg < narg; iarg++) {
      jgroup = find(arg[iarg]);
      if (jgroup == -1) error->all(FLERR,"Group ID does not exist");
      if (dynamic[jgroup])
        error->all(FLERR,"Cannot subtract groups using a dynamic group");
      list[iarg-2] = jgroup;
    }

    // add to group if in 1st group in list

    int otherbit = bitmask[list[0]];

    for (i = 0; i < nlocal; i++)
      if (mask[i] & otherbit) mask[i] |= bit;

    // remove atoms if they are in any of the other groups
    // AND with inverse mask removes the atom from group

    int inverse = inversemask[igroup];

    for (int ilist = 1; ilist < length; ilist++) {
      otherbit = bitmask[list[ilist]];
      for (i = 0; i < nlocal; i++)
        if (mask[i] & otherbit) mask[i] &= inverse;
    }

    delete [] list;

  // style = union

  } else if (strcmp(arg[1],"union") == 0) {

    if (narg < 3) error->all(FLERR,"Illegal group command");

    int length = narg-2;
    int *list = new int[length];

    int jgroup;
    for (int iarg = 2; iarg < narg; iarg++) {
      jgroup = find(arg[iarg]);
      if (jgroup == -1) error->all(FLERR,"Group ID does not exist");
      if (dynamic[jgroup])
        error->all(FLERR,"Cannot union groups using a dynamic group");
      list[iarg-2] = jgroup;
    }

    // add to group if in any other group in list

    int otherbit;

    for (int ilist = 0; ilist < length; ilist++) {
      otherbit = bitmask[list[ilist]];
      for (i = 0; i < nlocal; i++)
        if (mask[i] & otherbit) mask[i] |= bit;
    }

    delete [] list;

  // style = intersect

  } else if (strcmp(arg[1],"intersect") == 0) {

    if (narg < 4) error->all(FLERR,"Illegal group command");

    int length = narg-2;
    int *list = new int[length];

    int jgroup;
    for (int iarg = 2; iarg < narg; iarg++) {
      jgroup = find(arg[iarg]);
      if (jgroup == -1) error->all(FLERR,"Group ID does not exist");
      if (dynamic[jgroup])
        error->all(FLERR,"Cannot intersect groups using a dynamic group");
      list[iarg-2] = jgroup;
    }

    // add to group if in all groups in list

    int otherbit,ok,ilist;

    for (i = 0; i < nlocal; i++) {
      ok = 1;
      for (ilist = 0; ilist < length; ilist++) {
        otherbit = bitmask[list[ilist]];
        if ((mask[i] & otherbit) == 0) ok = 0;
      }
      if (ok) mask[i] |= bit;
    }

    delete [] list;

  // style = dynamic
  // create a new FixGroup to dynamically determine atoms in group

  } else if (strcmp(arg[1],"dynamic") == 0) {

    if (narg < 4) error->all(FLERR,"Illegal group command");
    if (strcmp(arg[0],arg[2]) == 0)
      error->all(FLERR,"Group dynamic cannot reference itself");
    if (find(arg[2]) < 0)
      error->all(FLERR,"Group dynamic parent group does not exist");
    if (igroup == 0) error->all(FLERR,"Group all cannot be made dynamic");

    // if group is already dynamic, delete existing FixGroup

    if (dynamic[igroup]) {
      int n = strlen("GROUP_") + strlen(names[igroup]) + 1;
      char *fixID = new char[n];
      sprintf(fixID,"GROUP_%s",names[igroup]);
      modify->delete_fix(fixID);
      delete [] fixID;
    }

    dynamic[igroup] = 1;

    int n = strlen("GROUP_") + strlen(names[igroup]) + 1;
    char *fixID = new char[n];
    sprintf(fixID,"GROUP_%s",names[igroup]);

    char **newarg = new char*[narg];
    newarg[0] = fixID;
    newarg[1] = arg[2];
    newarg[2] = (char *) "GROUP";
    for (int i = 3; i < narg; i++) newarg[i] = arg[i];
    modify->add_fix(narg,newarg);
    delete [] newarg;
    delete [] fixID;

  // style = static
  // remove dynamic FixGroup if necessary

  } else if (strcmp(arg[1],"static") == 0) {

    if (narg != 2) error->all(FLERR,"Illegal group command");

    if (dynamic[igroup]) {
      int n = strlen("GROUP_") + strlen(names[igroup]) + 1;
      char *fixID = new char[n];
      sprintf(fixID,"GROUP_%s",names[igroup]);
      modify->delete_fix(fixID);
      delete [] fixID;
    }

    dynamic[igroup] = 0;

  // not a valid group style

  } else error->all(FLERR,"Illegal group command");

  // print stats for changed group

  int n;
  n = 0;
  for (i = 0; i < nlocal; i++) if (mask[i] & bit) n++;

  double rlocal = n;
  double all;
  MPI_Allreduce(&rlocal,&all,1,MPI_DOUBLE,MPI_SUM,world);

  if (me == 0) {
    if (dynamic[igroup]) {
      if (screen) fprintf(screen,"dynamic group %s defined\n",names[igroup]);
      if (logfile) fprintf(logfile,"dynamic group %s defined\n",names[igroup]);
    } else {
      if (screen)
        fprintf(screen,"%.15g atoms in group %s\n",all,names[igroup]);
      if (logfile)
        fprintf(logfile,"%.15g atoms in group %s\n",all,names[igroup]);
    }
  }
}

/* ----------------------------------------------------------------------
   add flagged atoms to a new or existing group
------------------------------------------------------------------------- */

void Group::create(char *name, int *flag)
{
  int i;

  // find group in existing list
  // add a new group if igroup = -1

  int igroup = find(name);

  if (igroup == -1) {
    if (ngroup == MAX_GROUP) error->all(FLERR,"Too many groups");
    igroup = find_unused();
    int n = strlen(name) + 1;
    names[igroup] = new char[n];
    strcpy(names[igroup],name);
    ngroup++;
  }

  // add atoms to group whose flags are set

  int *mask = atom->mask;
  int nlocal = atom->nlocal;
  int bit = bitmask[igroup];

  for (i = 0; i < nlocal; i++)
    if (flag[i]) mask[i] |= bit;
}

/* ----------------------------------------------------------------------
   return group index if name matches existing group, -1 if no such group
------------------------------------------------------------------------- */

int Group::find(const char *name)
{
  for (int igroup = 0; igroup < MAX_GROUP; igroup++)
    if (names[igroup] && strcmp(name,names[igroup]) == 0) return igroup;
  return -1;
}

/* ----------------------------------------------------------------------
   find group with name or create group if it doesn't exist
   return group index
------------------------------------------------------------------------- */

int Group::find_or_create(const char *name)
{
  int igroup = find(name);
  if (igroup >= 0) return igroup;

  if (ngroup == MAX_GROUP) error->all(FLERR,"Too many groups");
  igroup = find_unused();
  int n = strlen(name) + 1;
  names[igroup] = new char[n];
  strcpy(names[igroup],name);
  ngroup++;

  return igroup;
}

/* ----------------------------------------------------------------------
   return index of first available group
   should never be called when group limit has been reached
------------------------------------------------------------------------- */

int Group::find_unused()
{
  for (int igroup = 0; igroup < MAX_GROUP; igroup++)
    if (names[igroup] == NULL) return igroup;
  return -1;
}

/* ----------------------------------------------------------------------
   add atoms to group that are in same molecules as atoms already in group
   do not include molID = 0
------------------------------------------------------------------------- */

void Group::add_molecules(int /*igroup*/, int bit)
{
  // hash = unique molecule IDs of atoms already in group

  hash = new std::map<tagint,int>();

  tagint *molecule = atom->molecule;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  for (int i = 0; i < nlocal; i++)
    if (mask[i] & bit) {
      if (molecule[i] == 0) continue;
      if (hash->find(molecule[i]) == hash->end()) (*hash)[molecule[i]] = 1;
    }

  // list = set of unique molecule IDs for atoms to add
  // pass list to all other procs via comm->ring()

  int n = hash->size();
  tagint *list;
  memory->create(list,n,"group:list");

  n = 0;
  std::map<tagint,int>::iterator pos;
  for (pos = hash->begin(); pos != hash->end(); ++pos) list[n++] = pos->first;

  molbit = bit;
  comm->ring(n,sizeof(tagint),list,1,molring,NULL,(void *)this);

  delete hash;
  memory->destroy(list);
}

/* ----------------------------------------------------------------------
   callback from comm->ring()
   cbuf = list of N molecule IDs, put them in hash
   loop over my atoms, if matches molecule ID in hash,
     add atom to group flagged by molbit
------------------------------------------------------------------------- */

void Group::molring(int n, char *cbuf, void *ptr)
{
  Group *gptr = (Group *) ptr;
  tagint *list = (tagint *) cbuf;
  std::map<tagint,int> *hash = gptr->hash;
  int nlocal = gptr->atom->nlocal;
  tagint *molecule = gptr->atom->molecule;
  int *mask = gptr->atom->mask;
  int molbit = gptr->molbit;

  hash->clear();
  for (int i = 0; i < n; i++) (*hash)[list[i]] = 1;

  for (int i = 0; i < nlocal; i++)
    if (hash->find(molecule[i]) != hash->end()) mask[i] |= molbit;
}

/* ----------------------------------------------------------------------
   write group info to a restart file
   only called by proc 0
------------------------------------------------------------------------- */

void Group::write_restart(FILE *fp)
{
  fwrite(&ngroup,sizeof(int),1,fp);

  // use count to not change restart format with deleted groups
  // remove this on next major release

  int n;
  int count = 0;
  for (int i = 0; i < MAX_GROUP; i++) {
    if (names[i]) n = strlen(names[i]) + 1;
    else n = 0;
    fwrite(&n,sizeof(int),1,fp);
    if (n) {
      fwrite(names[i],sizeof(char),n,fp);
      count++;
    }
    if (count == ngroup) break;
  }
}

/* ----------------------------------------------------------------------
   read group info from a restart file
   proc 0 reads, bcast to all procs
------------------------------------------------------------------------- */

void Group::read_restart(FILE *fp)
{
  int i,n;

  // delete existing group names
  // atom masks will be overwritten by reading of restart file

  for (i = 0; i < MAX_GROUP; i++) delete [] names[i];

  if (me == 0) fread(&ngroup,sizeof(int),1,fp);
  MPI_Bcast(&ngroup,1,MPI_INT,0,world);

  // use count to not change restart format with deleted groups
  // remove this on next major release

  int count = 0;
  for (i = 0; i < MAX_GROUP; i++) {
    if (count == ngroup) {
      names[i] = NULL;
      continue;
    }
    if (me == 0) fread(&n,sizeof(int),1,fp);
    MPI_Bcast(&n,1,MPI_INT,0,world);
    if (n) {
      names[i] = new char[n];
      if (me == 0) fread(names[i],sizeof(char),n,fp);
      MPI_Bcast(names[i],n,MPI_CHAR,0,world);
      count++;
    } else names[i] = NULL;
  }
}

// ----------------------------------------------------------------------
// computations on a group of atoms
// ----------------------------------------------------------------------

/* ----------------------------------------------------------------------
   count atoms in group all
------------------------------------------------------------------------- */

bigint Group::count_all()
{
  bigint nme = atom->nlocal;
  bigint nall;
  MPI_Allreduce(&nme,&nall,1,MPI_LMP_BIGINT,MPI_SUM,world);
  return nall;
}

/* ----------------------------------------------------------------------
   count atoms in group
------------------------------------------------------------------------- */

bigint Group::count(int igroup)
{
  int groupbit = bitmask[igroup];

  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  int n = 0;
  for (int i = 0; i < nlocal; i++)
    if (mask[i] & groupbit) n++;

  bigint nsingle = n;
  bigint nall;
  MPI_Allreduce(&nsingle,&nall,1,MPI_LMP_BIGINT,MPI_SUM,world);
  return nall;
}

/* ----------------------------------------------------------------------
   count atoms in group and region
------------------------------------------------------------------------- */

bigint Group::count(int igroup, int iregion)
{
  int groupbit = bitmask[igroup];
  Region *region = domain->regions[iregion];
  region->prematch();

  double **x = atom->x;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  int n = 0;
  for (int i = 0; i < nlocal; i++)
    if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) n++;

  bigint nsingle = n;
  bigint nall;
  MPI_Allreduce(&nsingle,&nall,1,MPI_LMP_BIGINT,MPI_SUM,world);
  return nall;
}

/* ----------------------------------------------------------------------
   compute the total mass of group of atoms
   use either per-type mass or per-atom rmass
------------------------------------------------------------------------- */

double Group::mass(int igroup)
{
  int groupbit = bitmask[igroup];

  double *mass = atom->mass;
  double *rmass = atom->rmass;
  int *mask = atom->mask;
  int *type = atom->type;
  int nlocal = atom->nlocal;

  double one = 0.0;

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

  double all;
  MPI_Allreduce(&one,&all,1,MPI_DOUBLE,MPI_SUM,world);
  return all;
}

/* ----------------------------------------------------------------------
   compute the total mass of group of atoms in region
   use either per-type mass or per-atom rmass
------------------------------------------------------------------------- */

double Group::mass(int igroup, int iregion)
{
  int groupbit = bitmask[igroup];
  Region *region = domain->regions[iregion];
  region->prematch();

  double **x = atom->x;
  double *mass = atom->mass;
  double *rmass = atom->rmass;
  int *mask = atom->mask;
  int *type = atom->type;
  int nlocal = atom->nlocal;

  double one = 0.0;

  if (rmass) {
    for (int i = 0; i < nlocal; i++)
      if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2]))
        one += rmass[i];
  } else {
    for (int i = 0; i < nlocal; i++)
      if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2]))
        one += mass[type[i]];
  }

  double all;
  MPI_Allreduce(&one,&all,1,MPI_DOUBLE,MPI_SUM,world);
  return all;
}

/* ----------------------------------------------------------------------
   compute the total charge of group of atoms
------------------------------------------------------------------------- */

double Group::charge(int igroup)
{
  int groupbit = bitmask[igroup];

  double *q = atom->q;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  double qone = 0.0;
  for (int i = 0; i < nlocal; i++)
    if (mask[i] & groupbit) qone += q[i];

  double qall;
  MPI_Allreduce(&qone,&qall,1,MPI_DOUBLE,MPI_SUM,world);
  return qall;
}

/* ----------------------------------------------------------------------
   compute the total charge of group of atoms in region
------------------------------------------------------------------------- */

double Group::charge(int igroup, int iregion)
{
  int groupbit = bitmask[igroup];
  Region *region = domain->regions[iregion];
  region->prematch();

  double **x = atom->x;
  double *q = atom->q;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  double qone = 0.0;
  for (int i = 0; i < nlocal; i++)
    if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2]))
      qone += q[i];

  double qall;
  MPI_Allreduce(&qone,&qall,1,MPI_DOUBLE,MPI_SUM,world);
  return qall;
}

/* ----------------------------------------------------------------------
   compute the coordinate bounds of the group of atoms
   periodic images are not considered, so atoms are NOT unwrapped
------------------------------------------------------------------------- */

void Group::bounds(int igroup, double *minmax)
{
  int groupbit = bitmask[igroup];

  double extent[6];
  extent[0] = extent[2] = extent[4] = BIG;
  extent[1] = extent[3] = extent[5] = -BIG;

  double **x = atom->x;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  for (int i = 0; i < nlocal; i++) {
    if (mask[i] & groupbit) {
      extent[0] = MIN(extent[0],x[i][0]);
      extent[1] = MAX(extent[1],x[i][0]);
      extent[2] = MIN(extent[2],x[i][1]);
      extent[3] = MAX(extent[3],x[i][1]);
      extent[4] = MIN(extent[4],x[i][2]);
      extent[5] = MAX(extent[5],x[i][2]);
    }
  }

  // compute extent across all procs
  // flip sign of MIN to do it in one Allreduce MAX
  // set box by extent in shrink-wrapped dims

  extent[0] = -extent[0];
  extent[2] = -extent[2];
  extent[4] = -extent[4];

  MPI_Allreduce(extent,minmax,6,MPI_DOUBLE,MPI_MAX,world);

  minmax[0] = -minmax[0];
  minmax[2] = -minmax[2];
  minmax[4] = -minmax[4];
}

/* ----------------------------------------------------------------------
   compute the coordinate bounds of the group of atoms in region
   periodic images are not considered, so atoms are NOT unwrapped
------------------------------------------------------------------------- */

void Group::bounds(int igroup, double *minmax, int iregion)
{
  int groupbit = bitmask[igroup];
  Region *region = domain->regions[iregion];
  region->prematch();

  double extent[6];
  extent[0] = extent[2] = extent[4] = BIG;
  extent[1] = extent[3] = extent[5] = -BIG;

  double **x = atom->x;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  for (int i = 0; i < nlocal; i++) {
    if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) {
      extent[0] = MIN(extent[0],x[i][0]);
      extent[1] = MAX(extent[1],x[i][0]);
      extent[2] = MIN(extent[2],x[i][1]);
      extent[3] = MAX(extent[3],x[i][1]);
      extent[4] = MIN(extent[4],x[i][2]);
      extent[5] = MAX(extent[5],x[i][2]);
    }
  }

  // compute extent across all procs
  // flip sign of MIN to do it in one Allreduce MAX
  // set box by extent in shrink-wrapped dims

  extent[0] = -extent[0];
  extent[2] = -extent[2];
  extent[4] = -extent[4];

  MPI_Allreduce(extent,minmax,6,MPI_DOUBLE,MPI_MAX,world);

  minmax[0] = -minmax[0];
  minmax[2] = -minmax[2];
  minmax[4] = -minmax[4];
}

/* ----------------------------------------------------------------------
   compute the center-of-mass coords of group of atoms
   masstotal = total mass
   return center-of-mass coords in cm[]
   must unwrap atoms to compute center-of-mass correctly
------------------------------------------------------------------------- */

void Group::xcm(int igroup, double masstotal, double *cm)
{
  int groupbit = bitmask[igroup];

  double **x = atom->x;
  int *mask = atom->mask;
  int *type = atom->type;
  imageint *image = atom->image;
  double *mass = atom->mass;
  double *rmass = atom->rmass;
  int nlocal = atom->nlocal;

  double cmone[3];
  cmone[0] = cmone[1] = cmone[2] = 0.0;

  double massone;
  double unwrap[3];

  if (rmass) {
    for (int i = 0; i < nlocal; i++)
      if (mask[i] & groupbit) {
        massone = rmass[i];
        domain->unmap(x[i],image[i],unwrap);
        cmone[0] += unwrap[0] * massone;
        cmone[1] += unwrap[1] * massone;
        cmone[2] += unwrap[2] * massone;
      }
  } else {
    for (int i = 0; i < nlocal; i++)
      if (mask[i] & groupbit) {
        massone = mass[type[i]];
        domain->unmap(x[i],image[i],unwrap);
        cmone[0] += unwrap[0] * massone;
        cmone[1] += unwrap[1] * massone;
        cmone[2] += unwrap[2] * massone;
      }
  }

  MPI_Allreduce(cmone,cm,3,MPI_DOUBLE,MPI_SUM,world);
  if (masstotal > 0.0) {
    cm[0] /= masstotal;
    cm[1] /= masstotal;
    cm[2] /= masstotal;
  }
}

/* ----------------------------------------------------------------------
   compute the center-of-mass coords of group of atoms in region
   mastotal = total mass
   return center-of-mass coords in cm[]
   must unwrap atoms to compute center-of-mass correctly
------------------------------------------------------------------------- */

void Group::xcm(int igroup, double masstotal, double *cm, int iregion)
{
  int groupbit = bitmask[igroup];
  Region *region = domain->regions[iregion];
  region->prematch();

  double **x = atom->x;
  int *mask = atom->mask;
  int *type = atom->type;
  imageint *image = atom->image;
  double *mass = atom->mass;
  double *rmass = atom->rmass;
  int nlocal = atom->nlocal;

  double cmone[3];
  cmone[0] = cmone[1] = cmone[2] = 0.0;

  double massone;
  double unwrap[3];

  if (rmass) {
    for (int i = 0; i < nlocal; i++)
      if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) {
        massone = rmass[i];
        domain->unmap(x[i],image[i],unwrap);
        cmone[0] += unwrap[0] * massone;
        cmone[1] += unwrap[1] * massone;
        cmone[2] += unwrap[2] * massone;
      }
  } else {
    for (int i = 0; i < nlocal; i++)
      if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) {
        massone = mass[type[i]];
        domain->unmap(x[i],image[i],unwrap);
        cmone[0] += unwrap[0] * massone;
        cmone[1] += unwrap[1] * massone;
        cmone[2] += unwrap[2] * massone;
      }
  }

  MPI_Allreduce(cmone,cm,3,MPI_DOUBLE,MPI_SUM,world);
  if (masstotal > 0.0) {
    cm[0] /= masstotal;
    cm[1] /= masstotal;
    cm[2] /= masstotal;
  }
}

/* ----------------------------------------------------------------------
   compute the center-of-mass velocity of group of atoms
   masstotal = total mass
   return center-of-mass velocity in cm[]
------------------------------------------------------------------------- */

void Group::vcm(int igroup, double masstotal, double *cm)
{
  int groupbit = bitmask[igroup];

  double **v = atom->v;
  int *mask = atom->mask;
  int *type = atom->type;
  double *mass = atom->mass;
  double *rmass = atom->rmass;
  int nlocal = atom->nlocal;

  double p[3],massone;
  p[0] = p[1] = p[2] = 0.0;

  if (rmass) {
    for (int i = 0; i < nlocal; i++)
      if (mask[i] & groupbit) {
        massone = rmass[i];
        p[0] += v[i][0]*massone;
        p[1] += v[i][1]*massone;
        p[2] += v[i][2]*massone;
      }
  } else {
    for (int i = 0; i < nlocal; i++)
      if (mask[i] & groupbit) {
        massone = mass[type[i]];
        p[0] += v[i][0]*massone;
        p[1] += v[i][1]*massone;
        p[2] += v[i][2]*massone;
      }
  }

  MPI_Allreduce(p,cm,3,MPI_DOUBLE,MPI_SUM,world);
  if (masstotal > 0.0) {
    cm[0] /= masstotal;
    cm[1] /= masstotal;
    cm[2] /= masstotal;
  }
}

/* ----------------------------------------------------------------------
   compute the center-of-mass velocity of group of atoms in region
   masstotal = total mass
   return center-of-mass velocity in cm[]
------------------------------------------------------------------------- */

void Group::vcm(int igroup, double masstotal, double *cm, int iregion)
{
  int groupbit = bitmask[igroup];
  Region *region = domain->regions[iregion];
  region->prematch();

  double **x = atom->x;
  double **v = atom->v;
  int *mask = atom->mask;
  int *type = atom->type;
  double *mass = atom->mass;
  double *rmass = atom->rmass;
  int nlocal = atom->nlocal;

  double p[3],massone;
  p[0] = p[1] = p[2] = 0.0;

  if (rmass) {
    for (int i = 0; i < nlocal; i++)
      if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) {
        massone = rmass[i];
        p[0] += v[i][0]*massone;
        p[1] += v[i][1]*massone;
        p[2] += v[i][2]*massone;
      }
  } else {
    for (int i = 0; i < nlocal; i++)
      if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) {
        massone = mass[type[i]];
        p[0] += v[i][0]*massone;
        p[1] += v[i][1]*massone;
        p[2] += v[i][2]*massone;
      }
  }

  MPI_Allreduce(p,cm,3,MPI_DOUBLE,MPI_SUM,world);
  if (masstotal > 0.0) {
    cm[0] /= masstotal;
    cm[1] /= masstotal;
    cm[2] /= masstotal;
  }
}

/* ----------------------------------------------------------------------
   compute the total force on group of atoms
------------------------------------------------------------------------- */

void Group::fcm(int igroup, double *cm)
{
  int groupbit = bitmask[igroup];

  double **f = atom->f;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  double flocal[3];
  flocal[0] = flocal[1] = flocal[2] = 0.0;

  for (int i = 0; i < nlocal; i++)
    if (mask[i] & groupbit) {
      flocal[0] += f[i][0];
      flocal[1] += f[i][1];
      flocal[2] += f[i][2];
    }

  MPI_Allreduce(flocal,cm,3,MPI_DOUBLE,MPI_SUM,world);
}

/* ----------------------------------------------------------------------
   compute the total force on group of atoms in region
------------------------------------------------------------------------- */

void Group::fcm(int igroup, double *cm, int iregion)
{
  int groupbit = bitmask[igroup];
  Region *region = domain->regions[iregion];
  region->prematch();

  double **x = atom->x;
  double **f = atom->f;
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  double flocal[3];
  flocal[0] = flocal[1] = flocal[2] = 0.0;

  for (int i = 0; i < nlocal; i++)
    if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) {
      flocal[0] += f[i][0];
      flocal[1] += f[i][1];
      flocal[2] += f[i][2];
    }

  MPI_Allreduce(flocal,cm,3,MPI_DOUBLE,MPI_SUM,world);
}

/* ----------------------------------------------------------------------
   compute the total kinetic energy of group of atoms and return it
------------------------------------------------------------------------- */

double Group::ke(int igroup)
{
  int groupbit = bitmask[igroup];

  double **v = atom->v;
  int *mask = atom->mask;
  int *type = atom->type;
  double *mass = atom->mass;
  double *rmass = atom->rmass;
  int nlocal = atom->nlocal;

  double one = 0.0;

  if (rmass) {
    for (int i = 0; i < nlocal; i++)
      if (mask[i] & groupbit)
        one += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) *
          rmass[i];
  } else {
    for (int i = 0; i < nlocal; i++)
      if (mask[i] & groupbit)
        one += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) *
          mass[type[i]];
  }

  double all;
  MPI_Allreduce(&one,&all,1,MPI_DOUBLE,MPI_SUM,world);
  all *= 0.5 * force->mvv2e;
  return all;
}

/* ----------------------------------------------------------------------
   compute the total kinetic energy of group of atoms in region and return it
------------------------------------------------------------------------- */

double Group::ke(int igroup, int iregion)
{
  int groupbit = bitmask[igroup];
  Region *region = domain->regions[iregion];
  region->prematch();

  double **x = atom->x;
  double **v = atom->v;
  int *mask = atom->mask;
  int *type = atom->type;
  double *mass = atom->mass;
  double *rmass = atom->rmass;
  int nlocal = atom->nlocal;

  double one = 0.0;

  if (rmass) {
    for (int i = 0; i < nlocal; i++)
      if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2]))
        one += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) *
          rmass[i];
  } else {
    for (int i = 0; i < nlocal; i++)
      if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2]))
        one += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) *
          mass[type[i]];
  }

  double all;
  MPI_Allreduce(&one,&all,1,MPI_DOUBLE,MPI_SUM,world);
  all *= 0.5 * force->mvv2e;
  return all;
}

/* ----------------------------------------------------------------------
   compute the radius-of-gyration of group of atoms
   around center-of-mass cm
   must unwrap atoms to compute Rg correctly
------------------------------------------------------------------------- */

double Group::gyration(int igroup, double masstotal, double *cm)
{
  int groupbit = bitmask[igroup];

  double **x = atom->x;
  int *mask = atom->mask;
  int *type = atom->type;
  imageint *image = atom->image;
  double *mass = atom->mass;
  double *rmass = atom->rmass;
  int nlocal = atom->nlocal;

  double dx,dy,dz,massone;
  double unwrap[3];
  double rg = 0.0;

  for (int i = 0; i < nlocal; i++)
    if (mask[i] & groupbit) {
      domain->unmap(x[i],image[i],unwrap);
      dx = unwrap[0] - cm[0];
      dy = unwrap[1] - cm[1];
      dz = unwrap[2] - cm[2];
      if (rmass) massone = rmass[i];
      else massone = mass[type[i]];
      rg += (dx*dx + dy*dy + dz*dz) * massone;
    }
  double rg_all;
  MPI_Allreduce(&rg,&rg_all,1,MPI_DOUBLE,MPI_SUM,world);

  if (masstotal > 0.0) return sqrt(rg_all/masstotal);
  return 0.0;
}

/* ----------------------------------------------------------------------
   compute the radius-of-gyration of group of atoms in region
   around center-of-mass cm
   must unwrap atoms to compute Rg correctly
------------------------------------------------------------------------- */

double Group::gyration(int igroup, double masstotal, double *cm, int iregion)
{
  int groupbit = bitmask[igroup];
  Region *region = domain->regions[iregion];
  region->prematch();

  double **x = atom->x;
  int *mask = atom->mask;
  int *type = atom->type;
  imageint *image = atom->image;
  double *mass = atom->mass;
  double *rmass = atom->rmass;
  int nlocal = atom->nlocal;

  double dx,dy,dz,massone;
  double unwrap[3];
  double rg = 0.0;

  for (int i = 0; i < nlocal; i++)
    if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) {
      domain->unmap(x[i],image[i],unwrap);
      dx = unwrap[0] - cm[0];
      dy = unwrap[1] - cm[1];
      dz = unwrap[2] - cm[2];
      if (rmass) massone = rmass[i];
      else massone = mass[type[i]];
      rg += (dx*dx + dy*dy + dz*dz) * massone;
    }
  double rg_all;
  MPI_Allreduce(&rg,&rg_all,1,MPI_DOUBLE,MPI_SUM,world);

  if (masstotal > 0.0) return sqrt(rg_all/masstotal);
  return 0.0;
}

/* ----------------------------------------------------------------------
   compute the angular momentum L (lmom) of group
   around center-of-mass cm
   must unwrap atoms to compute L correctly
------------------------------------------------------------------------- */

void Group::angmom(int igroup, double *cm, double *lmom)
{
  int groupbit = bitmask[igroup];

  double **x = atom->x;
  double **v = atom->v;
  int *mask = atom->mask;
  int *type = atom->type;
  imageint *image = atom->image;
  double *mass = atom->mass;
  double *rmass = atom->rmass;
  int nlocal = atom->nlocal;

  double dx,dy,dz,massone;
  double unwrap[3];

  double p[3];
  p[0] = p[1] = p[2] = 0.0;

  for (int i = 0; i < nlocal; i++)
    if (mask[i] & groupbit) {
      domain->unmap(x[i],image[i],unwrap);
      dx = unwrap[0] - cm[0];
      dy = unwrap[1] - cm[1];
      dz = unwrap[2] - cm[2];
      if (rmass) massone = rmass[i];
      else massone = mass[type[i]];
      p[0] += massone * (dy*v[i][2] - dz*v[i][1]);
      p[1] += massone * (dz*v[i][0] - dx*v[i][2]);
      p[2] += massone * (dx*v[i][1] - dy*v[i][0]);
    }

  MPI_Allreduce(p,lmom,3,MPI_DOUBLE,MPI_SUM,world);
}

/* ----------------------------------------------------------------------
   compute the angular momentum L (lmom) of group of atoms in region
   around center-of-mass cm
   must unwrap atoms to compute L correctly
------------------------------------------------------------------------- */

void Group::angmom(int igroup, double *cm, double *lmom, int iregion)
{
  int groupbit = bitmask[igroup];
  Region *region = domain->regions[iregion];
  region->prematch();

  double **x = atom->x;
  double **v = atom->v;
  int *mask = atom->mask;
  int *type = atom->type;
  imageint *image = atom->image;
  double *mass = atom->mass;
  double *rmass = atom->rmass;
  int nlocal = atom->nlocal;

  double dx,dy,dz,massone;
  double unwrap[3];

  double p[3];
  p[0] = p[1] = p[2] = 0.0;

  for (int i = 0; i < nlocal; i++)
    if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) {
      domain->unmap(x[i],image[i],unwrap);
      dx = unwrap[0] - cm[0];
      dy = unwrap[1] - cm[1];
      dz = unwrap[2] - cm[2];
      if (rmass) massone = rmass[i];
      else massone = mass[type[i]];
      p[0] += massone * (dy*v[i][2] - dz*v[i][1]);
      p[1] += massone * (dz*v[i][0] - dx*v[i][2]);
      p[2] += massone * (dx*v[i][1] - dy*v[i][0]);
    }

  MPI_Allreduce(p,lmom,3,MPI_DOUBLE,MPI_SUM,world);
}

/* ----------------------------------------------------------------------
   compute the torque T (tq) on group
   around center-of-mass cm
   must unwrap atoms to compute T correctly
------------------------------------------------------------------------- */

void Group::torque(int igroup, double *cm, double *tq)
{
  int groupbit = bitmask[igroup];

  double **x = atom->x;
  double **f = atom->f;
  int *mask = atom->mask;
  imageint *image = atom->image;
  int nlocal = atom->nlocal;

  double dx,dy,dz;
  double unwrap[3];

  double tlocal[3];
  tlocal[0] = tlocal[1] = tlocal[2] = 0.0;

  for (int i = 0; i < nlocal; i++)
    if (mask[i] & groupbit) {
      domain->unmap(x[i],image[i],unwrap);
      dx = unwrap[0] - cm[0];
      dy = unwrap[1] - cm[1];
      dz = unwrap[2] - cm[2];
      tlocal[0] += dy*f[i][2] - dz*f[i][1];
      tlocal[1] += dz*f[i][0] - dx*f[i][2];
      tlocal[2] += dx*f[i][1] - dy*f[i][0];
    }

  MPI_Allreduce(tlocal,tq,3,MPI_DOUBLE,MPI_SUM,world);
}

/* ----------------------------------------------------------------------
   compute the torque T (tq) on group of atoms in region
   around center-of-mass cm
   must unwrap atoms to compute T correctly
------------------------------------------------------------------------- */

void Group::torque(int igroup, double *cm, double *tq, int iregion)
{
  int groupbit = bitmask[igroup];
  Region *region = domain->regions[iregion];
  region->prematch();

  double **x = atom->x;
  double **f = atom->f;
  int *mask = atom->mask;
  imageint *image = atom->image;
  int nlocal = atom->nlocal;

  double dx,dy,dz;
  double unwrap[3];

  double tlocal[3];
  tlocal[0] = tlocal[1] = tlocal[2] = 0.0;

  for (int i = 0; i < nlocal; i++)
    if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) {
      domain->unmap(x[i],image[i],unwrap);
      dx = unwrap[0] - cm[0];
      dy = unwrap[1] - cm[1];
      dz = unwrap[2] - cm[2];
      tlocal[0] += dy*f[i][2] - dz*f[i][1];
      tlocal[1] += dz*f[i][0] - dx*f[i][2];
      tlocal[2] += dx*f[i][1] - dy*f[i][0];
    }

  MPI_Allreduce(tlocal,tq,3,MPI_DOUBLE,MPI_SUM,world);
}

/* ----------------------------------------------------------------------
   compute moment of inertia tensor around center-of-mass cm of group
   must unwrap atoms to compute itensor correctly
------------------------------------------------------------------------- */

void Group::inertia(int igroup, double *cm, double itensor[3][3])
{
  int i,j;

  int groupbit = bitmask[igroup];

  double **x = atom->x;
  int *mask = atom->mask;
  int *type = atom->type;
  imageint *image = atom->image;
  double *mass = atom->mass;
  double *rmass = atom->rmass;
  int nlocal = atom->nlocal;

  double dx,dy,dz,massone;
  double unwrap[3];

  double ione[3][3];
  for (i = 0; i < 3; i++)
    for (j = 0; j < 3; j++)
      ione[i][j] = 0.0;

  for (i = 0; i < nlocal; i++)
    if (mask[i] & groupbit) {
      domain->unmap(x[i],image[i],unwrap);
      dx = unwrap[0] - cm[0];
      dy = unwrap[1] - cm[1];
      dz = unwrap[2] - cm[2];
      if (rmass) massone = rmass[i];
      else massone = mass[type[i]];
      ione[0][0] += massone * (dy*dy + dz*dz);
      ione[1][1] += massone * (dx*dx + dz*dz);
      ione[2][2] += massone * (dx*dx + dy*dy);
      ione[0][1] -= massone * dx*dy;
      ione[1][2] -= massone * dy*dz;
      ione[0][2] -= massone * dx*dz;
    }
  ione[1][0] = ione[0][1];
  ione[2][1] = ione[1][2];
  ione[2][0] = ione[0][2];

  MPI_Allreduce(&ione[0][0],&itensor[0][0],9,MPI_DOUBLE,MPI_SUM,world);
}

/* ----------------------------------------------------------------------
   compute moment of inertia tensor around cm of group of atoms in region
   must unwrap atoms to compute itensor correctly
------------------------------------------------------------------------- */

void Group::inertia(int igroup, double *cm, double itensor[3][3], int iregion)
{
  int i,j;

  int groupbit = bitmask[igroup];
  Region *region = domain->regions[iregion];
  region->prematch();

  double **x = atom->x;
  int *mask = atom->mask;
  int *type = atom->type;
  imageint *image = atom->image;
  double *mass = atom->mass;
  double *rmass = atom->rmass;
  int nlocal = atom->nlocal;

  double dx,dy,dz,massone;
  double unwrap[3];

  double ione[3][3];
  for (i = 0; i < 3; i++)
    for (j = 0; j < 3; j++)
      ione[i][j] = 0.0;

  for (i = 0; i < nlocal; i++)
    if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2])) {
      domain->unmap(x[i],image[i],unwrap);
      dx = unwrap[0] - cm[0];
      dy = unwrap[1] - cm[1];
      dz = unwrap[2] - cm[2];
      if (rmass) massone = rmass[i];
      else massone = mass[type[i]];
      ione[0][0] += massone * (dy*dy + dz*dz);
      ione[1][1] += massone * (dx*dx + dz*dz);
      ione[2][2] += massone * (dx*dx + dy*dy);
      ione[0][1] -= massone * dx*dy;
      ione[1][2] -= massone * dy*dz;
      ione[0][2] -= massone * dx*dz;
    }
  ione[1][0] = ione[0][1];
  ione[2][1] = ione[1][2];
  ione[2][0] = ione[0][2];

  MPI_Allreduce(&ione[0][0],&itensor[0][0],9,MPI_DOUBLE,MPI_SUM,world);
}

/* ----------------------------------------------------------------------
   compute angular velocity omega from L and I
------------------------------------------------------------------------- */

void Group::omega(double *angmom, double inertia[3][3], double *w)
{
  double idiag[3],ex[3],ey[3],ez[3],cross[3];
  double evectors[3][3],inverse[3][3];

  // determinant = triple product of rows of inertia matrix

  double determinant = inertia[0][0]*inertia[1][1]*inertia[2][2] +
    inertia[0][1]*inertia[1][2]*inertia[2][0] +
    inertia[0][2]*inertia[1][0]*inertia[2][1] -
    inertia[0][0]*inertia[1][2]*inertia[2][1] -
    inertia[0][1]*inertia[1][0]*inertia[2][2] -
    inertia[2][0]*inertia[1][1]*inertia[0][2];

  // non-singular I matrix
  // use L = Iw, inverting I to solve for w
  // this should give exact zeroing of angular momentum by velocity command

  if (determinant > EPSILON) {

    inverse[0][0] = inertia[1][1]*inertia[2][2] - inertia[1][2]*inertia[2][1];
    inverse[0][1] = -(inertia[0][1]*inertia[2][2] -
                      inertia[0][2]*inertia[2][1]);
    inverse[0][2] = inertia[0][1]*inertia[1][2] - inertia[0][2]*inertia[1][1];

    inverse[1][0] = -(inertia[1][0]*inertia[2][2] -
                      inertia[1][2]*inertia[2][0]);
    inverse[1][1] = inertia[0][0]*inertia[2][2] - inertia[0][2]*inertia[2][0];
    inverse[1][2] = -(inertia[0][0]*inertia[1][2] -
                      inertia[0][2]*inertia[1][0]);

    inverse[2][0] = inertia[1][0]*inertia[2][1] - inertia[1][1]*inertia[2][0];
    inverse[2][1] = -(inertia[0][0]*inertia[2][1] -
                      inertia[0][1]*inertia[2][0]);
    inverse[2][2] = inertia[0][0]*inertia[1][1] - inertia[0][1]*inertia[1][0];

    for (int i = 0; i < 3; i++)
      for (int j = 0; j < 3; j++)
        inverse[i][j] /= determinant;

    w[0] = inverse[0][0]*angmom[0] + inverse[0][1]*angmom[1] +
      inverse[0][2]*angmom[2];
    w[1] = inverse[1][0]*angmom[0] + inverse[1][1]*angmom[1] +
      inverse[1][2]*angmom[2];
    w[2] = inverse[2][0]*angmom[0] + inverse[2][1]*angmom[1] +
      inverse[2][2]*angmom[2];

  // handle (nearly) singular I matrix
  // typically due to 2-atom group or linear molecule
  // use jacobi() and angmom_to_omega() to calculate valid omega
  // less exact answer than matrix inversion, due to iterative Jacobi method

  } else {
    int ierror = MathExtra::jacobi(inertia,idiag,evectors);
    if (ierror) error->all(FLERR,
                           "Insufficient Jacobi rotations for group::omega");

    ex[0] = evectors[0][0];
    ex[1] = evectors[1][0];
    ex[2] = evectors[2][0];
    ey[0] = evectors[0][1];
    ey[1] = evectors[1][1];
    ey[2] = evectors[2][1];
    ez[0] = evectors[0][2];
    ez[1] = evectors[1][2];
    ez[2] = evectors[2][2];

    // enforce 3 evectors as a right-handed coordinate system
    // flip 3rd vector if needed

    MathExtra::cross3(ex,ey,cross);
    if (MathExtra::dot3(cross,ez) < 0.0) MathExtra::negate3(ez);

    // if any principal moment < scaled EPSILON, set to 0.0

    double max;
    max = MAX(idiag[0],idiag[1]);
    max = MAX(max,idiag[2]);

    if (idiag[0] < EPSILON*max) idiag[0] = 0.0;
    if (idiag[1] < EPSILON*max) idiag[1] = 0.0;
    if (idiag[2] < EPSILON*max) idiag[2] = 0.0;

    // calculate omega using diagonalized inertia matrix

    MathExtra::angmom_to_omega(angmom,ex,ey,ez,idiag,w);
  }
}