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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2589 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2009-02-12 21:36:52 +00:00
parent 0b60bfbf51
commit 94ddc19477
39 changed files with 1506 additions and 1426 deletions
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16
src/compute_erotate_sphere.cpp
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@ -55,8 +55,8 @@ void ComputeERotateSphere::init()
if (atom->mass && !atom->shape)
error->all("Compute erotate/sphere requires atom attribute shape");
if (!atom->mass && (!atom->radius_flag || !atom->rmass_flag))
error->all("Compute erotate/sphere requires atom attributes radius, rmass");
if (atom->rmass && !atom->radius_flag)
error->all("Compute erotate/sphere requires atom attribute radius");
if (atom->mass) {
double *mass = atom->mass;
@ -86,16 +86,16 @@ double ComputeERotateSphere::compute_scalar()
double erotate = 0.0;
if (mass) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
erotate += (omega[i][0]*omega[i][0] + omega[i][1]*omega[i][1] +
omega[i][2]*omega[i][2]) * inertia[type[i]];
} else {
if (rmass) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
erotate += (omega[i][0]*omega[i][0] + omega[i][1]*omega[i][1] +
omega[i][2]*omega[i][2]) * radius[i]*radius[i]*rmass[i];
} else {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
erotate += (omega[i][0]*omega[i][0] + omega[i][1]*omega[i][1] +
omega[i][2]*omega[i][2]) * inertia[type[i]];
}
MPI_Allreduce(&erotate,&scalar,1,MPI_DOUBLE,MPI_SUM,world);