From f47524d4ccbf5277bcc0d7d78155a5adc6289399 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Fri, 20 Aug 2010 23:12:55 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4556 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/fix_nh_sphere.cpp | 18 ++++++------------ 1 file changed, 6 insertions(+), 12 deletions(-) diff --git a/src/fix_nh_sphere.cpp b/src/fix_nh_sphere.cpp index 241c97334a..956fbf8c58 100644 --- a/src/fix_nh_sphere.cpp +++ b/src/fix_nh_sphere.cpp @@ -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; } } }