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lammps/src/compute_reduce_region.cpp
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compute_reduce_region.cpp
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/* ----------------------------------------------------------------------
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 <stdlib.h>
#include "compute_reduce_region.h"
#include "atom.h"
#include "update.h"
#include "modify.h"
#include "domain.h"
#include "group.h"
#include "region.h"
#include "fix.h"
#include "input.h"
#include "variable.h"
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
enum{SUM,SUMSQ,MINN,MAXX,AVE,AVESQ}; // also in ComputeReduce
enum{X,V,F,COMPUTE,FIX,VARIABLE};
enum{PERATOM,LOCAL};
#define INVOKED_VECTOR 2
#define INVOKED_ARRAY 4
#define INVOKED_PERATOM 8
#define INVOKED_LOCAL 16
#define BIG 1.0e20
/* ---------------------------------------------------------------------- */
ComputeReduceRegion::ComputeReduceRegion(LAMMPS *lmp, int narg, char **arg) :
ComputeReduce(lmp, narg, arg) {}
/* ----------------------------------------------------------------------
calculate reduced value for one input M and return it
if flag = -1:
sum/min/max/ave all values in vector
for per-atom quantities, limit to atoms in group and region
if mode = MIN or MAX, also set index to which vector value wins
if flag >= 0: simply return vector[flag]
------------------------------------------------------------------------- */
double ComputeReduceRegion::compute_one(int m, int flag)
{
int i;
Region *region = domain->regions[iregion];
region->prematch();
// invoke the appropriate attribute,compute,fix,variable
// compute scalar quantity by summing over atom scalars
// only include atoms in group
index = -1;
double **x = atom->x;
int *mask = atom->mask;
int nlocal = atom->nlocal;
int n = value2index[m];
int j = argindex[m];
double one = 0.0;
if (mode == MINN) one = BIG;
if (mode == MAXX) one = -BIG;
if (which[m] == X) {
if (flag < 0) {
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2]))
combine(one,x[i][j],i);
} else one = x[flag][j];
} else if (which[m] == V) {
double **v = atom->v;
if (flag < 0) {
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2]))
combine(one,v[i][j],i);
} else one = v[flag][j];
} else if (which[m] == F) {
double **f = atom->f;
if (flag < 0) {
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2]))
combine(one,f[i][j],i);
} else one = f[flag][j];
// invoke compute if not previously invoked
} else if (which[m] == COMPUTE) {
Compute *compute = modify->compute[n];
if (flavor[m] == PERATOM) {
if (!(compute->invoked_flag & INVOKED_PERATOM)) {
compute->compute_peratom();
compute->invoked_flag |= INVOKED_PERATOM;
}
if (j == 0) {
double *compute_vector = compute->vector_atom;
int n = nlocal;
if (flag < 0) {
for (i = 0; i < n; i++)
if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2]))
combine(one,compute_vector[i],i);
} else one = compute_vector[flag];
} else {
double **compute_array = compute->array_atom;
int n = nlocal;
int jm1 = j - 1;
if (flag < 0) {
for (i = 0; i < n; i++)
if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2]))
combine(one,compute_array[i][jm1],i);
} else one = compute_array[flag][jm1];
}
} else if (flavor[m] == LOCAL) {
if (!(compute->invoked_flag & INVOKED_LOCAL)) {
compute->compute_local();
compute->invoked_flag |= INVOKED_LOCAL;
}
if (j == 0) {
double *compute_vector = compute->vector_local;
int n = compute->size_local_rows;
if (flag < 0)
for (i = 0; i < n; i++)
combine(one,compute_vector[i],i);
else one = compute_vector[flag];
} else {
double **compute_array = compute->array_local;
int n = compute->size_local_rows;
int jm1 = j - 1;
if (flag < 0)
for (i = 0; i < n; i++)
combine(one,compute_array[i][jm1],i);
else one = compute_array[flag][jm1];
}
}
// check if fix frequency is a match
} else if (which[m] == FIX) {
if (update->ntimestep % modify->fix[n]->peratom_freq)
error->all(FLERR,"Fix used in compute reduce not computed at "
"compatible time");
Fix *fix = modify->fix[n];
if (flavor[m] == PERATOM) {
if (j == 0) {
double *fix_vector = fix->vector_atom;
int n = nlocal;
if (flag < 0) {
for (i = 0; i < n; i++)
if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2]))
combine(one,fix_vector[i],i);
} else one = fix_vector[flag];
} else {
double **fix_array = fix->array_atom;
int jm1 = j - 1;
if (flag < 0) {
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2]))
combine(one,fix_array[i][jm1],i);
} else one = fix_array[flag][jm1];
}
} else if (flavor[m] == LOCAL) {
if (j == 0) {
double *fix_vector = fix->vector_local;
int n = fix->size_local_rows;
if (flag < 0)
for (i = 0; i < n; i++)
combine(one,fix_vector[i],i);
else one = fix_vector[flag];
} else {
double **fix_array = fix->array_local;
int n = fix->size_local_rows;
int jm1 = j - 1;
if (flag < 0)
for (i = 0; i < n; i++)
combine(one,fix_array[i][jm1],i);
else one = fix_array[flag][jm1];
}
}
// evaluate atom-style variable
} else if (which[m] == VARIABLE) {
if (atom->nmax > maxatom) {
maxatom = atom->nmax;
memory->destroy(varatom);
memory->create(varatom,maxatom,"reduce/region:varatom");
}
input->variable->compute_atom(n,igroup,varatom,1,0);
if (flag < 0) {
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2]))
combine(one,varatom[i],i);
} else one = varatom[flag];
}
return one;
}
/* ---------------------------------------------------------------------- */
bigint ComputeReduceRegion::count(int m)
{
int n = value2index[m];
if (which[m] == X || which[m] == V || which[m] == F)
return group->count(igroup,iregion);
else if (which[m] == COMPUTE) {
Compute *compute = modify->compute[n];
if (flavor[m] == PERATOM) {
return group->count(igroup,iregion);
} else if (flavor[m] == LOCAL) {
bigint ncount = compute->size_local_rows;
bigint ncountall;
MPI_Allreduce(&ncount,&ncountall,1,MPI_DOUBLE,MPI_SUM,world);
return ncountall;
}
} else if (which[m] == FIX) {
Fix *fix = modify->fix[n];
if (flavor[m] == PERATOM) {
return group->count(igroup,iregion);
} else if (flavor[m] == LOCAL) {
bigint ncount = fix->size_local_rows;
bigint ncountall;
MPI_Allreduce(&ncount,&ncountall,1,MPI_DOUBLE,MPI_SUM,world);
return ncountall;
}
} else if (which[m] == VARIABLE)
return group->count(igroup,iregion);
bigint dummy = 0;
return dummy;
}
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