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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4555 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2010-08-20 23:12:26 +00:00
parent d3a0da19c9
commit f081bb1cd3
1 changed files with 7 additions and 13 deletions
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20
src/ASPHERE/fix_nh_asphere.cpp
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@ -28,8 +28,6 @@
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
enum{NOBIAS,BIAS};
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
FixNHAsphere::FixNHAsphere(LAMMPS *lmp, int narg, char **arg) : FixNHAsphere::FixNHAsphere(LAMMPS *lmp, int narg, char **arg) :
@ -172,7 +170,7 @@ void FixNHAsphere::calculate_inertia()
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
perform half-step update of velocities perform half-step update of angular momentum
-----------------------------------------------------------------------*/ -----------------------------------------------------------------------*/
void FixNHAsphere::nve_v() void FixNHAsphere::nve_v()
@ -208,9 +206,9 @@ void FixNHAsphere::nve_x()
FixNH::nve_x(); FixNH::nve_x();
int *type = atom->type;
double **quat = atom->quat; double **quat = atom->quat;
double **angmom = atom->angmom; double **angmom = atom->angmom;
int *type = atom->type;
int *mask = atom->mask; int *mask = atom->mask;
int nlocal = atom->nlocal; int nlocal = atom->nlocal;
if (igroup == atom->firstgroup) nlocal = atom->nfirst; if (igroup == atom->firstgroup) nlocal = atom->nfirst;
@ -229,12 +227,12 @@ void FixNHAsphere::nve_x()
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
perform half-step temperature scaling of velocities perform half-step temperature scaling of angular momentum
-----------------------------------------------------------------------*/ -----------------------------------------------------------------------*/
void FixNHAsphere::nh_v_temp() void FixNHAsphere::nh_v_temp()
{ {
// standard nhc_nh_v velocity update // standard nh_v_temp scaling
FixNH::nh_v_temp(); FixNH::nh_v_temp();
@ -243,15 +241,11 @@ void FixNHAsphere::nh_v_temp()
int nlocal = atom->nlocal; int nlocal = atom->nlocal;
if (igroup == atom->firstgroup) nlocal = atom->nfirst; 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++) { for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) { if (mask[i] & groupbit) {
angmom[i][0] *= factor_rotate; angmom[i][0] *= factor_eta;
angmom[i][1] *= factor_rotate; angmom[i][1] *= factor_eta;
angmom[i][2] *= factor_rotate; angmom[i][2] *= factor_eta;
} }
} }
} }