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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1882 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2008-06-06 17:31:26 +00:00
parent 7a2e31d715
commit e7f99cb86a
3 changed files with 12 additions and 12 deletions
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6
src/ASPHERE/fix_npt_asphere.cpp
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@ -328,7 +328,7 @@ void FixNPTAsphere::omega_from_mq(double *q, double *m, double *inertia,
void FixNPTAsphere::calculate_inertia(double mass, double *shape, void FixNPTAsphere::calculate_inertia(double mass, double *shape,
double *inertia) double *inertia)
{ {
inertia[0] = mass*(shape[1]*shape[1]+shape[2]*shape[2])/5.0; inertia[0] = 0.2*mass*(shape[1]*shape[1]+shape[2]*shape[2]);
inertia[1] = mass*(shape[0]*shape[0]+shape[2]*shape[2])/5.0; inertia[1] = 0.2*mass*(shape[0]*shape[0]+shape[2]*shape[2]);
inertia[2] = mass*(shape[0]*shape[0]+shape[1]*shape[1])/5.0; inertia[2] = 0.2*mass*(shape[0]*shape[0]+shape[1]*shape[1]);
} }

12
src/ASPHERE/fix_nve_asphere.cpp
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@ -218,11 +218,11 @@ void FixNVEAsphere::calculate_inertia()
double **shape = atom->shape; double **shape = atom->shape;
for (int i = 1; i <= atom->ntypes; i++) { for (int i = 1; i <= atom->ntypes; i++) {
inertia[i][0] = mass[i] * inertia[i][0] = 0.2*mass[i] *
(shape[i][1]*shape[i][1]+shape[i][2]*shape[i][2]) / 5.0; (shape[i][1]*shape[i][1]+shape[i][2]*shape[i][2]);
inertia[i][1] = mass[i] * inertia[i][1] = 0.2*mass[i] *
(shape[i][0]*shape[i][0]+shape[i][2]*shape[i][2]) / 5.0; (shape[i][0]*shape[i][0]+shape[i][2]*shape[i][2]);
inertia[i][2] = mass[i] * inertia[i][2] = 0.2*mass[i] *
(shape[i][0]*shape[i][0]+shape[i][1]*shape[i][1]) / 5.0; (shape[i][0]*shape[i][0]+shape[i][1]*shape[i][1]);
} }
} }

6
src/ASPHERE/fix_nvt_asphere.cpp
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@ -276,7 +276,7 @@ void FixNVTAsphere::omega_from_mq(double *q, double *m, double *inertia,
void FixNVTAsphere::calculate_inertia(double mass, double *shape, void FixNVTAsphere::calculate_inertia(double mass, double *shape,
double *inertia) double *inertia)
{ {
inertia[0] = mass*(shape[1]*shape[1]+shape[2]*shape[2])/5.0; inertia[0] = 0.2*mass*(shape[1]*shape[1]+shape[2]*shape[2]);
inertia[1] = mass*(shape[0]*shape[0]+shape[2]*shape[2])/5.0; inertia[1] = 0.2*mass*(shape[0]*shape[0]+shape[2]*shape[2]);
inertia[2] = mass*(shape[0]*shape[0]+shape[1]*shape[1])/5.0; inertia[2] = 0.2*mass*(shape[0]*shape[0]+shape[1]*shape[1]);
} }