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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3617 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2009-12-24 15:19:06 +00:00
parent 4e7957e744
commit 551c157b4a
4 changed files with 271 additions and 92 deletions
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124
src/compute_reduce_region.cpp
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@ -44,9 +44,16 @@ enum{GLOBAL,PERATOM,LOCAL};
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)
double ComputeReduceRegion::compute_one(int m, int flag)
{
int i;
@ -56,6 +63,7 @@ double ComputeReduceRegion::compute_one(int m)
// 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;
@ -69,19 +77,25 @@ double ComputeReduceRegion::compute_one(int m)
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]);
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;
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]);
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;
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]);
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
@ -96,8 +110,10 @@ double ComputeReduceRegion::compute_one(int m)
}
double *compute_vector = compute->vector;
int n = compute->size_vector;
for (i = 0; i < n; i++)
combine(one,compute_vector[i]);
if (flag < 0)
for (i = 0; i < n; i++)
combine(one,compute_vector[i],i);
else one = compute_vector[flag];
} else {
if (!(compute->invoked_flag & INVOKED_ARRAY)) {
compute->compute_array();
@ -106,8 +122,10 @@ double ComputeReduceRegion::compute_one(int m)
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]);
if (flag < 0)
for (i = 0; i < n; i++)
combine(one,compute_array[i][jm1],i);
else one = compute_array[flag][jm1];
}
} else if (flavor[m] == PERATOM) {
@ -119,16 +137,20 @@ double ComputeReduceRegion::compute_one(int m)
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]);
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;
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]);
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) {
@ -140,14 +162,18 @@ double ComputeReduceRegion::compute_one(int m)
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]);
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;
for (i = 0; i < n; i++)
combine(one,compute_array[i][jm1]);
if (flag < 0)
for (i = 0; i < n; i++)
combine(one,compute_array[i][jm1],i);
else one = compute_array[flag][jm1];
}
}
@ -161,43 +187,55 @@ double ComputeReduceRegion::compute_one(int m)
if (flavor[m] == GLOBAL) {
if (j == 0) {
int n = fix->size_vector;
for (i = 0; i < n; i++)
combine(one,fix->compute_vector(i));
if (flag < 0)
for (i = 0; i < n; i++)
combine(one,fix->compute_vector(i),i);
else one = fix->compute_vector(flag);
} else {
int n = fix->size_array_rows;
int jm1 = j - 1;
for (i = 0; i < nlocal; i++)
combine(one,fix->compute_array(i,jm1));
if (flag < 0)
for (i = 0; i < nlocal; i++)
combine(one,fix->compute_array(i,jm1),i);
else one = fix->compute_array(flag,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]);
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 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]);
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;
for (i = 0; i < n; i++)
combine(one,fix_vector[i]);
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;
for (i = 0; i < n; i++)
combine(one,fix_array[i][jm1]);
if (flag < 0)
for (i = 0; i < n; i++)
combine(one,fix_array[i][jm1],i);
else one = fix_array[flag][jm1];
}
}
@ -212,9 +250,11 @@ double ComputeReduceRegion::compute_one(int m)
}
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]);
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;