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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14449 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-01-15 15:53:23 +00:00
parent bfa988207e
commit 984a1afa72
7 changed files with 114 additions and 49 deletions
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36
src/fix_nh_sphere.cpp
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@ -91,6 +91,42 @@ void FixNHSphere::nve_v()
}
}
/* ----------------------------------------------------------------------
perform full-step update of position with dipole orientation, if requested
-----------------------------------------------------------------------*/
void FixNHSphere::nve_x()
{
// standard nve_x position update
FixNH::nve_x();
// update mu for dipoles
// d_mu/dt = omega cross mu
// renormalize mu to dipole length
if (dipole_flag) {
double msq,scale,g[3];
double **mu = atom->mu;
double **omega = atom->omega;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
if (mu[i][3] > 0.0) {
g[0] = mu[i][0] + dtv * (omega[i][1]*mu[i][2]-omega[i][2]*mu[i][1]);
g[1] = mu[i][1] + dtv * (omega[i][2]*mu[i][0]-omega[i][0]*mu[i][2]);
g[2] = mu[i][2] + dtv * (omega[i][0]*mu[i][1]-omega[i][1]*mu[i][0]);
msq = g[0]*g[0] + g[1]*g[1] + g[2]*g[2];
scale = mu[i][3]/sqrt(msq);
mu[i][0] = g[0]*scale;
mu[i][1] = g[1]*scale;
mu[i][2] = g[2]*scale;
}
}
}
/* ----------------------------------------------------------------------
perform half-step scaling of rotatonal velocities
-----------------------------------------------------------------------*/