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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4322 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2010-06-18 20:09:44 +00:00
parent 6d6a62213e
commit 79d83814e3
1 changed files with 54 additions and 59 deletions
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113
src/compute_reduce.cpp
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@ -488,8 +488,8 @@ double ComputeReduce::compute_one(int m, int flag)
// only include atoms in group for atom properties and per-atom quantities
index = -1;
int n = value2index[m];
int j = argindex[m];
int vidx = value2index[m];
int aidx = argindex[m];
int *mask = atom->mask;
int nlocal = atom->nlocal;
@ -504,50 +504,50 @@ double ComputeReduce::compute_one(int m, int flag)
double **x = atom->x;
if (flag < 0) {
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) combine(one,x[i][j],i);
} else one = x[flag][j];
if (mask[i] & groupbit) combine(one,x[i][aidx],i);
} else one = x[flag][aidx];
} else if (which[m] == V) {
double **v = atom->v;
if (flag < 0) {
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) combine(one,v[i][j],i);
} else one = v[flag][j];
if (mask[i] & groupbit) combine(one,v[i][aidx],i);
} else one = v[flag][aidx];
} else if (which[m] == F) {
double **f = atom->f;
if (flag < 0) {
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) combine(one,f[i][j],i);
} else one = f[flag][j];
if (mask[i] & groupbit) combine(one,f[i][aidx],i);
} else one = f[flag][aidx];
// invoke compute if not previously invoked
} else if (which[m] == COMPUTE) {
Compute *compute = modify->compute[n];
Compute *compute = modify->compute[vidx];
if (flavor[m] == GLOBAL) {
if (j == 0) {
if (aidx == 0) {
if (!(compute->invoked_flag & INVOKED_VECTOR)) {
compute->compute_vector();
compute->invoked_flag |= INVOKED_VECTOR;
}
double *compute_vector = compute->vector;
double *comp_vec = compute->vector;
int n = compute->size_vector;
if (flag < 0)
for (i = 0; i < n; i++)
combine(one,compute_vector[i],i);
else one = compute_vector[flag];
combine(one,comp_vec[i],i);
else one = comp_vec[flag];
} else {
if (!(compute->invoked_flag & INVOKED_ARRAY)) {
compute->compute_array();
compute->invoked_flag |= INVOKED_ARRAY;
}
double **compute_array = compute->array;
double **carray = compute->array;
int n = compute->size_array_rows;
int jm1 = j - 1;
int aidx_1 = aidx - 1;
if (flag < 0)
for (i = 0; i < n; i++)
combine(one,compute_array[i][jm1],i);
else one = compute_array[flag][jm1];
combine(one,carray[i][aidx_1],i);
else one = carray[flag][aidx_1];
}
} else if (flavor[m] == PERATOM) {
@ -556,21 +556,21 @@ double ComputeReduce::compute_one(int m, int flag)
compute->invoked_flag |= INVOKED_PERATOM;
}
if (j == 0) {
double *compute_vector = compute->vector_atom;
if (aidx == 0) {
double *comp_vec = compute->vector_atom;
int n = nlocal;
if (flag < 0) {
for (i = 0; i < n; i++)
if (mask[i] & groupbit) combine(one,compute_vector[i],i);
} else one = compute_vector[flag];
if (mask[i] & groupbit) combine(one,comp_vec[i],i);
} else one = comp_vec[flag];
} else {
double **compute_array = compute->array_atom;
double **carray_atom = compute->array_atom;
int n = nlocal;
int jm1 = j - 1;
int aidxm1 = aidx - 1;
if (flag < 0) {
for (i = 0; i < n; i++)
if (mask[i] & groupbit) combine(one,compute_array[i][jm1],i);
} else one = compute_array[flag][jm1];
if (mask[i] & groupbit) combine(one,carray_atom[i][aidxm1],i);
} else one = carray_atom[flag][aidxm1];
}
} else if (flavor[m] == LOCAL) {
@ -579,49 +579,48 @@ double ComputeReduce::compute_one(int m, int flag)
compute->invoked_flag |= INVOKED_LOCAL;
}
if (j == 0) {
double *compute_vector = compute->vector_local;
if (aidx == 0) {
double *comp_vec = 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];
combine(one,comp_vec[i],i);
else one = comp_vec[flag];
} else {
double **compute_array = compute->array_local;
double **carray_local = compute->array_local;
int n = compute->size_local_rows;
int jm1 = j - 1;
int aidxm1 = aidx - 1;
if (flag < 0)
for (i = 0; i < n; i++)
combine(one,compute_array[i][jm1],i);
else one = compute_array[flag][jm1];
combine(one,carray_local[i][aidxm1],i);
else one = carray_local[flag][aidxm1];
}
}
// access fix fields, check if fix frequency is a match
} else if (which[m] == FIX) {
if (update->ntimestep % modify->fix[n]->peratom_freq)
if (update->ntimestep % modify->fix[vidx]->peratom_freq)
error->all("Fix used in compute reduce not computed at compatible time");
Fix *fix = modify->fix[n];
Fix *fix = modify->fix[vidx];
if (flavor[m] == GLOBAL) {
if (j == 0) {
if (aidx == 0) {
int n = fix->size_vector;
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;
int aidxm1 = aidx - 1;
if (flag < 0)
for (i = 0; i < nlocal; i++)
combine(one,fix->compute_array(i,jm1),i);
else one = fix->compute_array(flag,jm1);
combine(one,fix->compute_array(i,aidxm1),i);
else one = fix->compute_array(flag,aidxm1);
}
} else if (flavor[m] == PERATOM) {
if (j == 0) {
if (aidx == 0) {
double *fix_vector = fix->vector_atom;
int n = nlocal;
if (flag < 0) {
@ -630,16 +629,15 @@ double ComputeReduce::compute_one(int m, int flag)
} else one = fix_vector[flag];
} else {
double **fix_array = fix->array_atom;
int n = nlocal;
int jm1 = j - 1;
int aidxm1 = aidx - 1;
if (flag < 0) {
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) combine(one,fix_array[i][jm1],i);
} else one = fix_array[flag][jm1];
if (mask[i] & groupbit) combine(one,fix_array[i][aidxm1],i);
} else one = fix_array[flag][aidxm1];
}
} else if (flavor[m] == LOCAL) {
if (j == 0) {
if (aidx == 0) {
double *fix_vector = fix->vector_local;
int n = fix->size_local_rows;
if (flag < 0)
@ -649,11 +647,11 @@ double ComputeReduce::compute_one(int m, int flag)
} else {
double **fix_array = fix->array_local;
int n = fix->size_local_rows;
int jm1 = j - 1;
int aidxm1 = aidx - 1;
if (flag < 0)
for (i = 0; i < n; i++)
combine(one,fix_array[i][jm1],i);
else one = fix_array[flag][jm1];
combine(one,fix_array[i][aidxm1],i);
else one = fix_array[flag][aidxm1];
}
}
@ -667,7 +665,7 @@ double ComputeReduce::compute_one(int m, int flag)
memory->smalloc(maxatom*sizeof(double),"reduce:varatom");
}
input->variable->compute_atom(n,igroup,varatom,1,0);
input->variable->compute_atom(vidx,igroup,varatom,1,0);
if (flag < 0) {
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) combine(one,varatom[i],i);
@ -681,18 +679,15 @@ double ComputeReduce::compute_one(int m, int flag)
double ComputeReduce::count(int m)
{
int n = value2index[m];
int j = argindex[m];
int *mask = atom->mask;
int nlocal = atom->nlocal;
int vidx = value2index[m];
int aidx = argindex[m];
if (which[m] == X || which[m] == V || which[m] == F)
return group->count(igroup);
else if (which[m] == COMPUTE) {
Compute *compute = modify->compute[n];
Compute *compute = modify->compute[vidx];
if (flavor[m] == GLOBAL) {
if (j == 0) return(1.0*compute->size_vector);
if (aidx == 0) return(1.0*compute->size_vector);
else return(1.0*compute->size_array_rows);
} else if (flavor[m] == PERATOM) {
return group->count(igroup);
@ -703,9 +698,9 @@ double ComputeReduce::count(int m)
return ncountall;
}
} else if (which[m] == FIX) {
Fix *fix = modify->fix[n];
Fix *fix = modify->fix[vidx];
if (flavor[m] == GLOBAL) {
if (j == 0) return(1.0*fix->size_vector);
if (aidx == 0) return(1.0*fix->size_vector);
else return(1.0*fix->size_array_rows);
} else if (flavor[m] == PERATOM) {
return group->count(igroup);