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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4553 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2010-08-20 21:51:07 +00:00
parent ec22dce59b
commit 5920f1e234
2 changed files with 30 additions and 9 deletions
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38
src/ASPHERE/fix_nh_asphere.cpp
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@ -177,14 +177,40 @@ void FixNHAsphere::calculate_inertia()
void FixNHAsphere::nve_v()
{
// standard nhc_nve_v velocity update
// standard nve_v velocity update
FixNH::nve_v();
double **angmom = atom->angmom;
double **torque = atom->torque;
int *mask = atom->mask;
int nlocal = atom->nlocal;
if (igroup == atom->firstgroup) nlocal = atom->nfirst;
// update angular momentum by 1/2 step for all particles
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
angmom[i][0] += dtf*torque[i][0];
angmom[i][1] += dtf*torque[i][1];
angmom[i][2] += dtf*torque[i][2];
}
}
}
/* ----------------------------------------------------------------------
perform full-step update of orientation
-----------------------------------------------------------------------*/
void FixNHAsphere::nve_x()
{
// standard nve_x position update
FixNH::nve_x();
int *type = atom->type;
double **quat = atom->quat;
double **angmom = atom->angmom;
double **torque = atom->torque;
int *mask = atom->mask;
int nlocal = atom->nlocal;
if (igroup == atom->firstgroup) nlocal = atom->nfirst;
@ -193,18 +219,12 @@ void FixNHAsphere::nve_v()
dtq = 0.5 * dtv;
// update angular momentum by 1/2 step for all particles
// update quaternion a full step via Richardson iteration
// returns new normalized quaternion
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
angmom[i][0] += dtf*torque[i][0];
angmom[i][1] += dtf*torque[i][1];
angmom[i][2] += dtf*torque[i][2];
if (mask[i] & groupbit)
richardson(quat[i],angmom[i],inertia[type[i]]);
}
}
}

1
src/ASPHERE/fix_nh_asphere.h
View File

@ -32,6 +32,7 @@ class FixNHAsphere : public FixNH {
void omega_from_mq(double *, double *, double *, double *);
void calculate_inertia();
void nve_v();
void nve_x();
void nh_v_temp();
};