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compute_reduce_region.cpp
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Tue, May 20, 13:42

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 "region.h"
#include "fix.h"
#include "input.h"
#include "variable.h"
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
enum{SUM,MINN,MAXX};
enum{X,V,F,COMPUTE,FIX,VARIABLE};
enum{DUMMY0,INVOKED_SCALAR,INVOKED_VECTOR,DUMMMY3,INVOKED_PERATOM};
#define BIG 1.0e20
/* ---------------------------------------------------------------------- */
ComputeReduceRegion::ComputeReduceRegion(LAMMPS *lmp, int narg, char **arg) :
ComputeReduce(lmp, narg, arg) {}
/* ---------------------------------------------------------------------- */
double ComputeReduceRegion::compute_one(int m)
{
int i;
Region *region = domain->regions[iregion];
// invoke the appropriate attribute,compute,fix,variable
// compute scalar quantity by summing over atom scalars
// only include atoms in group
double **x = atom->x;
int *mask = atom->mask;
int nlocal = atom->nlocal;
int n = value2index[m];
int j = argindex[m];
double one;
if (mode == SUM) one = 0.0;
else if (mode == MINN) one = BIG;
else if (mode == MAXX) one = -BIG;
if (which[m] == X) {
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]);
} else if (which[m] == V) {
double **v = atom->v;
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]);
} else if (which[m] == F) {
double **f = atom->f;
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]);
// invoke compute if not previously invoked
} else if (which[m] == COMPUTE) {
Compute *compute = modify->compute[n];
if (!(compute->invoked_flag & INVOKED_PERATOM)) {
compute->compute_peratom();
compute->invoked_flag |= INVOKED_PERATOM;
}
if (j == 0) {
double *compute_scalar = compute->scalar_atom;
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2]))
combine(one,compute_scalar[i]);
} else {
double **compute_vector = compute->vector_atom;
int jm1 = j - 1;
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2]))
combine(one,compute_vector[i][jm1]);
}
// access fix fields, check if frequency is a match
} else if (which[m] == FIX) {
if (update->ntimestep % modify->fix[n]->peratom_freq)
error->all("Fix used in compute reduce not computed at compatible time");
if (j == 0) {
double *fix_scalar = modify->fix[n]->scalar_atom;
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2]))
combine(one,fix_scalar[i]);
} else {
double **fix_vector = modify->fix[n]->vector_atom;
int jm1 = j - 1;
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2]))
combine(one,fix_vector[i][jm1]);
}
// evaluate atom-style variable
} else if (which[m] == VARIABLE) {
if (nlocal > maxatom) {
maxatom = atom->nmax;
memory->sfree(varatom);
varatom = (double *)
memory->smalloc(maxatom*sizeof(double),"compute/reduce:varatom");
}
input->variable->compute_atom(n,igroup,varatom,1,0);
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]);
}
return one;
}

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