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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5344 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-12-01 00:03:15 +00:00
parent 5d66783527
commit 4379417aba
5 changed files with 2 additions and 161 deletions
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14
src/compute_erotate_sphere.cpp
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@ -23,8 +23,7 @@
using namespace LAMMPS_NS;
//#define INERTIA 0.4 // moment of inertia for sphere
#define INERTIA (1.0/12.0) // moment of inertia for sphere
#define INERTIA 0.4 // moment of inertia for sphere
/* ---------------------------------------------------------------------- */
@ -38,13 +37,11 @@ ComputeERotateSphere::ComputeERotateSphere(LAMMPS *lmp, int narg, char **arg) :
// error checks
/*
if (!atom->omega_flag)
error->all("Compute erotate/sphere requires atom attribute omega");
if (!atom->radius_flag && !atom->avec->shape_type)
error->all("Compute erotate/sphere requires atom attribute "
"radius or shape");
*/
}
/* ---------------------------------------------------------------------- */
@ -56,7 +53,6 @@ void ComputeERotateSphere::init()
// if shape used, check that all particles are spherical
// point particles are allowed
/*
if (atom->radius == NULL) {
double **shape = atom->shape;
int *type = atom->type;
@ -72,7 +68,6 @@ void ComputeERotateSphere::init()
"spherical particle shapes");
}
}
*/
pfactor = 0.5 * force->mvv2e * INERTIA;
}
@ -117,13 +112,6 @@ double ComputeERotateSphere::compute_scalar()
} else {
if (rmass) {
for (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]) *
atom->length[i]*atom->length[i]*rmass[i];
}
} else if (rmass) {
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
itype = type[i];