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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2012-06-06 22:47:51 +00:00
parent f46eb9dedb
commit ef9e700545
1408 changed files with 58053 additions and 57983 deletions
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140
src/compute_reduce_region.cpp
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@ -5,7 +5,7 @@
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
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.
@ -80,24 +80,24 @@ double ComputeReduceRegion::compute_one(int m, int flag)
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);
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);
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);
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) {
@ -105,50 +105,50 @@ double ComputeReduceRegion::compute_one(int m, int flag)
if (flavor[m] == PERATOM) {
if (!(compute->invoked_flag & INVOKED_PERATOM)) {
compute->compute_peratom();
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];
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];
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;
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];
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];
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];
}
}
@ -161,42 +161,42 @@ double ComputeReduceRegion::compute_one(int m, int flag)
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];
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];
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];
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];
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) {
@ -209,8 +209,8 @@ double ComputeReduceRegion::compute_one(int m, int flag)
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);
if (mask[i] & groupbit && region->match(x[i][0],x[i][1],x[i][2]))
combine(one,varatom[i],i);
} else one = varatom[flag];
}