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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3512 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2009-12-09 21:12:49 +00:00
parent 41f61f38c7
commit 8b6877e6d0
21 changed files with 885 additions and 363 deletions
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177
src/compute_reduce_region.cpp
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@ -18,6 +18,7 @@
#include "update.h"
#include "modify.h"
#include "domain.h"
#include "group.h"
#include "region.h"
#include "fix.h"
#include "input.h"
@ -29,7 +30,12 @@ using namespace LAMMPS_NS;
enum{SUM,MINN,MAXX};
enum{X,V,F,COMPUTE,FIX,VARIABLE};
enum{DUMMY0,INVOKED_SCALAR,INVOKED_VECTOR,DUMMMY3,INVOKED_PERATOM};
enum{GLOBAL,PERATOM,LOCAL};
#define INVOKED_VECTOR 2
#define INVOKED_ARRAY 4
#define INVOKED_PERATOM 8
#define INVOKED_LOCAL 16
#define BIG 1.0e20
@ -81,41 +87,118 @@ double ComputeReduceRegion::compute_one(int m)
} 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_vector = compute->vector_atom;
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2]))
if (flavor[m] == GLOBAL) {
if (j == 0) {
if (!(compute->invoked_flag & INVOKED_VECTOR)) {
compute->compute_vector();
compute->invoked_flag |= INVOKED_VECTOR;
}
double *compute_vector = compute->vector;
int n = compute->size_vector;
for (i = 0; i < n; i++)
combine(one,compute_vector[i]);
} else {
double **compute_array = compute->array_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]))
} else {
if (!(compute->invoked_flag & INVOKED_ARRAY)) {
compute->compute_array();
compute->invoked_flag |= INVOKED_ARRAY;
}
double **compute_array = compute->array;
int n = compute->size_array_rows;
int jm1 = j - 1;
for (i = 0; i < n; i++)
combine(one,compute_array[i][jm1]);
}
} else 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;
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]);
} else {
double **compute_array = compute->array_atom;
int n = nlocal;
int jm1 = j - 1;
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]);
}
} 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;
for (i = 0; i < n; i++)
combine(one,compute_vector[i]);
} else {
double **compute_array = compute->array_local;
int n = compute->size_local_rows;
int jm1 = j - 1;
for (i = 0; i < n; i++)
combine(one,compute_array[i][jm1]);
}
}
// access fix fields, check if frequency is a match
// check if fix 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");
Fix *fix = modify->fix[n];
if (j == 0) {
double *fix_vector = modify->fix[n]->vector_atom;
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2]))
if (flavor[m] == GLOBAL) {
if (j == 0) {
int n = fix->size_vector;
for (i = 0; i < n; i++)
combine(one,fix->compute_vector(i));
} else {
int n = fix->size_array_rows;
int jm1 = j - 1;
for (i = 0; i < nlocal; i++)
combine(one,fix->compute_array(i,jm1));
}
} else if (flavor[m] == PERATOM) {
if (j == 0) {
double *fix_vector = fix->vector_atom;
int n = nlocal;
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]);
} else {
double **fix_array = fix->array_atom;
int n = nlocal;
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_array[i][jm1]);
}
} else if (flavor[m] == LOCAL) {
if (j == 0) {
double *fix_vector = fix->vector_local;
int n = fix->size_local_rows;
for (i = 0; i < n; i++)
combine(one,fix_vector[i]);
} else {
double **fix_array = modify->fix[n]->array_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]))
} else {
double **fix_array = fix->array_local;
int n = fix->size_local_rows;
int jm1 = j - 1;
for (i = 0; i < n; i++)
combine(one,fix_array[i][jm1]);
}
}
// evaluate atom-style variable
@ -136,3 +219,47 @@ double ComputeReduceRegion::compute_one(int m)
return one;
}
/* ---------------------------------------------------------------------- */
double ComputeReduceRegion::count(int m)
{
int n = value2index[m];
int j = argindex[m];
int *mask = atom->mask;
int nlocal = atom->nlocal;
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] == GLOBAL) {
if (j == 0) return(1.0*compute->size_vector);
else return(1.0*compute->size_array_rows);
} else if (flavor[m] == PERATOM) {
return group->count(igroup,iregion);
} else if (flavor[m] == LOCAL) {
double ncount = compute->size_local_rows;
double 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] == GLOBAL) {
if (j == 0) return(1.0*fix->size_vector);
else return(1.0*fix->size_array_rows);
} else if (flavor[m] == PERATOM) {
return group->count(igroup,iregion);
} else if (flavor[m] == LOCAL) {
double ncount = fix->size_local_rows;
double ncountall;
MPI_Allreduce(&ncount,&ncountall,1,MPI_DOUBLE,MPI_SUM,world);
return ncountall;
}
} else if (which[m] == VARIABLE)
return group->count(igroup,iregion);
return 0.0;
}