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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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56
src/compute_temp_sphere.cpp
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@ -152,7 +152,14 @@ double ComputeTempSphere::compute_scalar()
double t = 0.0;
if (mass) {
if (rmass) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
t += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) * rmass[i];
t += (omega[i][0]*omega[i][0] + omega[i][1]*omega[i][1] +
omega[i][2]*omega[i][2]) * INERTIA*radius[i]*radius[i]*rmass[i];
}
} else {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
t += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) *
@ -160,13 +167,6 @@ double ComputeTempSphere::compute_scalar()
t += (omega[i][0]*omega[i][0] + omega[i][1]*omega[i][1] +
omega[i][2]*omega[i][2]) * inertia[type[i]];
}
} else {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
t += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) * rmass[i];
t += (omega[i][0]*omega[i][0] + omega[i][1]*omega[i][1] +
omega[i][2]*omega[i][2]) * INERTIA*radius[i]*radius[i]*rmass[i];
}
}
if (tempbias) tbias->restore_bias_all();
@ -202,26 +202,7 @@ void ComputeTempSphere::compute_vector()
double massone,inertiaone,t[6];
for (i = 0; i < 6; i++) t[i] = 0.0;
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] += inertiaone * omega[i][0]*omega[i][0];
t[1] += inertiaone * omega[i][1]*omega[i][1];
t[2] += inertiaone * omega[i][2]*omega[i][2];
t[3] += inertiaone * omega[i][0]*omega[i][1];
t[4] += inertiaone * omega[i][0]*omega[i][2];
t[5] += inertiaone * omega[i][1]*omega[i][2];
}
} else {
if (rmass) {
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
massone = rmass[i];
@ -240,6 +221,25 @@ void ComputeTempSphere::compute_vector()
t[4] += inertiaone * omega[i][0]*omega[i][2];
t[5] += inertiaone * omega[i][1]*omega[i][2];
}
} else {
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] += inertiaone * omega[i][0]*omega[i][0];
t[1] += inertiaone * omega[i][1]*omega[i][1];
t[2] += inertiaone * omega[i][2]*omega[i][2];
t[3] += inertiaone * omega[i][0]*omega[i][1];
t[4] += inertiaone * omega[i][0]*omega[i][2];
t[5] += inertiaone * omega[i][1]*omega[i][2];
}
}
if (tempbias) tbias->restore_bias_all();