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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1610 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2008-03-18 00:06:24 +00:00
parent e790a0e9f3
commit 8f133431b8
1 changed files with 42 additions and 12 deletions
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54
src/compute_temp_sphere.cpp
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@ -135,26 +135,56 @@ void ComputeTempSphere::compute_vector()
invoked |= INVOKED_VECTOR;
double **v = atom->v;
double **omega = atom->omega;
double *mass = atom->mass;
double *rmass = atom->rmass;
double *radius = atom->radius;
int *type = atom->type;
int *mask = atom->mask;
int nlocal = atom->nlocal;
double massone,t[6];
double massone,inertiaone,t[6];
for (i = 0; i < 6; i++) t[i] = 0.0;
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
if (mass) massone = mass[type[i]];
else massone = rmass[i];
t[0] += massone * v[i][0]*v[i][0];
t[1] += massone * v[i][1]*v[i][1];
t[2] += massone * v[i][2]*v[i][2];
t[3] += massone * v[i][0]*v[i][1];
t[4] += massone * v[i][0]*v[i][2];
t[5] += massone * v[i][1]*v[i][2];
}
if (mass) {
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
massone = mass[type[i]];
t[0] += massone * v[i][0]*v[i][0];
t[1] += massone * v[i][1]*v[i][1];
t[2] += massone * v[i][2]*v[i][2];
t[3] += massone * v[i][0]*v[i][1];
t[4] += massone * v[i][0]*v[i][2];
t[5] += massone * v[i][1]*v[i][2];
inertiaone = inertia[type[i]];
t[0] += massone * omega[i][0]*omega[i][0];
t[1] += massone * omega[i][1]*omega[i][1];
t[2] += massone * omega[i][2]*omega[i][2];
t[3] += massone * omega[i][0]*omega[i][1];
t[4] += massone * omega[i][0]*omega[i][2];
t[5] += massone * omega[i][1]*omega[i][2];
}
} else {
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
massone = rmass[i];
t[0] += massone * v[i][0]*v[i][0];
t[1] += massone * v[i][1]*v[i][1];
t[2] += massone * v[i][2]*v[i][2];
t[3] += massone * v[i][0]*v[i][1];
t[4] += massone * v[i][0]*v[i][2];
t[5] += massone * v[i][1]*v[i][2];
inertiaone = INERTIA*radius[i]*radius[i]*rmass[i];
t[0] += massone * omega[i][0]*omega[i][0];
t[1] += massone * omega[i][1]*omega[i][1];
t[2] += massone * omega[i][2]*omega[i][2];
t[3] += massone * omega[i][0]*omega[i][1];
t[4] += massone * omega[i][0]*omega[i][2];
t[5] += massone * omega[i][1]*omega[i][2];
}
}
MPI_Allreduce(t,vector,6,MPI_DOUBLE,MPI_SUM,world);
for (i = 0; i < 6; i++) vector[i] *= force->mvv2e;