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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4556 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-08-20 23:12:55 +00:00
parent f081bb1cd3
commit f47524d4cc
1 changed files with 6 additions and 12 deletions
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18
src/fix_nh_sphere.cpp
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@ -26,8 +26,6 @@ using namespace LAMMPS_NS;
#define INERTIA 0.4 // moment of inertia for sphere
enum{NOBIAS,BIAS};
/* ---------------------------------------------------------------------- */
FixNHSphere::FixNHSphere(LAMMPS *lmp, int narg, char **arg) :
@ -82,7 +80,7 @@ void FixNHSphere::init()
}
/* ----------------------------------------------------------------------
perform half-step update of velocities
perform half-step update of rotational velocities
-----------------------------------------------------------------------*/
void FixNHSphere::nve_v()
@ -160,12 +158,12 @@ void FixNHSphere::nve_v()
}
/* ----------------------------------------------------------------------
perform half-step scaling of velocities
perform half-step scaling of rotatonal velocities
-----------------------------------------------------------------------*/
void FixNHSphere::nh_v_temp()
{
// standard nh_v_temp velocity update
// standard nh_v_temp scaling
FixNH::nh_v_temp();
@ -174,15 +172,11 @@ void FixNHSphere::nh_v_temp()
int nlocal = atom->nlocal;
if (igroup == atom->firstgroup) nlocal = atom->nfirst;
// set timestep here since dt may have changed or come via rRESPA
double factor_rotate = exp(-dthalf*eta_dot[0]);
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
omega[i][0] *= factor_rotate;
omega[i][1] *= factor_rotate;
omega[i][2] *= factor_rotate;
omega[i][0] *= factor_eta;
omega[i][1] *= factor_eta;
omega[i][2] *= factor_eta;
}
}
}