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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@879 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-09-19 17:05:32 +00:00
parent 2470b792d6
commit eb48cef9f4
1 changed files with 25 additions and 8 deletions
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33
src/fix_ave_spatial.cpp
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@ -315,23 +315,21 @@ void FixAveSpatial::end_of_step()
// perform the computation for one sample
// sum within each layer, only include atoms in fix group
// insure array index is within bounds (since atoms can be outside box)
// if scaleflag = REDUCED, convert box coords to lamda coords
// DENSITY_MASS adds mass to values
// DENSITY_NUM adds 1 to values
// ATOM adds atom vector to values
// COMPUTE adds its vector to values
// if scaleflag = REDUCED, box coords -> lamda coords before computing layer
double **x = atom->x;
int *mask = atom->mask;
int nlocal = atom->nlocal;
if (scaleflag == REDUCED) domain->x2lamda(nlocal);
// DENSITY_MASS adds mass to values
if (which == DENSITY_MASS) {
int *type = atom->type;
double *mass = atom->mass;
double *rmass = atom->rmass;
if (scaleflag == REDUCED) domain->x2lamda(nlocal);
for (i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
ilayer = static_cast<int> ((x[i][dim] - offset) * invdelta);
@ -343,7 +341,14 @@ void FixAveSpatial::end_of_step()
}
}
if (scaleflag == REDUCED) domain->lamda2x(nlocal);
// DENSITY_NUM adds 1 to values
} else if (which == DENSITY_NUM) {
if (scaleflag == REDUCED) domain->x2lamda(nlocal);
for (i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
ilayer = static_cast<int> ((x[i][dim] - offset) * invdelta);
@ -354,6 +359,10 @@ void FixAveSpatial::end_of_step()
}
}
if (scaleflag == REDUCED) domain->lamda2x(nlocal);
// ATOM (VX,FX,etc) adds atom attribute to values
} else if (which != COMPUTE) {
double *vector;
int nstride = 3;
@ -364,6 +373,8 @@ void FixAveSpatial::end_of_step()
else if (which == FY) vector = &atom->f[0][1];
else if (which == FZ) vector = &atom->f[0][2];
if (scaleflag == REDUCED) domain->x2lamda(nlocal);
m = 0;
for (i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
@ -376,12 +387,18 @@ void FixAveSpatial::end_of_step()
m += nstride;
}
if (scaleflag == REDUCED) domain->lamda2x(nlocal);
// COMPUTE adds its compute scalar or vector quantity to values
} else {
if (precompute) precompute->compute_peratom();
compute->compute_peratom();
double *scalar = compute->scalar_atom;
double **vector = compute->vector_atom;
if (scaleflag == REDUCED) domain->x2lamda(nlocal);
m = 0;
for (i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
@ -395,9 +412,9 @@ void FixAveSpatial::end_of_step()
values_one[ilayer][j] += vector[i][j];
}
}
}
if (scaleflag == REDUCED) domain->lamda2x(nlocal);
if (scaleflag == REDUCED) domain->lamda2x(nlocal);
}
// average a single sample