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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5932 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-04-13 21:40:14 +00:00
parent e45fbd89d1
commit 819524ebd6
71 changed files with 1167 additions and 2718 deletions
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97
src/fix_nh_sphere.cpp
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@ -31,12 +31,8 @@ using namespace LAMMPS_NS;
FixNHSphere::FixNHSphere(LAMMPS *lmp, int narg, char **arg) :
FixNH(lmp, narg, arg)
{
if (!atom->omega_flag || !atom->torque_flag)
error->all("Fix nvt/nph/npt sphere requires "
"atom attributes omega, torque");
if (!atom->radius_flag && !atom->avec->shape_type)
error->all("Fix nvt/nph/npt sphere requires "
"atom attribute diameter or shape");
if (!atom->sphere_flag)
error->all("Fix nvt/nph/npt sphere requires atom style sphere");
}
/* ---------------------------------------------------------------------- */
@ -45,36 +41,17 @@ void FixNHSphere::init()
{
int i,itype;
// check that all particles are finite-size and spherical
// check that all particles are finite-size
// no point particles allowed
if (atom->radius_flag) {
double *radius = atom->radius;
int *mask = atom->mask;
int nlocal = atom->nlocal;
double *radius = atom->radius;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
if (radius[i] == 0.0)
error->one("Fix nvt/sphere requires extended particles");
}
} else {
double **shape = atom->shape;
int *type = atom->type;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
itype = type[i];
if (shape[itype][0] == 0.0)
error->one("Fix nvt/sphere requires extended particles");
if (shape[itype][0] != shape[itype][1] ||
shape[itype][0] != shape[itype][2])
error->one("Fix nvt/sphere requires spherical particle shapes");
}
}
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
if (radius[i] == 0.0)
error->one("Fix nvt/sphere requires extended particles");
FixNH::init();
}
@ -93,9 +70,6 @@ void FixNHSphere::nve_v()
double **torque = atom->torque;
double *radius = atom->radius;
double *rmass = atom->rmass;
double *mass = atom->mass;
double **shape = atom->shape;
int *type = atom->type;
int *mask = atom->mask;
int nlocal = atom->nlocal;
if (igroup == atom->firstgroup) nlocal = atom->nfirst;
@ -104,57 +78,18 @@ void FixNHSphere::nve_v()
double dtfrotate = dtf / INERTIA;
double dtirotate;
int itype;
// update omega for all particles
// d_omega/dt = torque / inertia
// 4 cases depending on radius vs shape and rmass vs mass
if (radius) {
if (rmass) {
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
dtirotate = dtfrotate / (radius[i]*radius[i]*rmass[i]);
omega[i][0] += dtirotate*torque[i][0];
omega[i][1] += dtirotate*torque[i][1];
omega[i][2] += dtirotate*torque[i][2];
}
}
} else {
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
dtirotate = dtfrotate / (radius[i]*radius[i]*mass[type[i]]);
omega[i][0] += dtirotate*torque[i][0];
omega[i][1] += dtirotate*torque[i][1];
omega[i][2] += dtirotate*torque[i][2];
}
}
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
dtirotate = dtfrotate / (radius[i]*radius[i]*rmass[i]);
omega[i][0] += dtirotate*torque[i][0];
omega[i][1] += dtirotate*torque[i][1];
omega[i][2] += dtirotate*torque[i][2];
}
} else {
if (rmass) {
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
itype = type[i];
dtirotate = dtfrotate / (shape[itype][0]*shape[itype][0]*rmass[i]);
omega[i][0] += dtirotate*torque[i][0];
omega[i][1] += dtirotate*torque[i][1];
omega[i][2] += dtirotate*torque[i][2];
}
}
} else {
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
itype = type[i];
dtirotate = dtfrotate /
(shape[itype][0]*shape[itype][0]*mass[itype]);
omega[i][0] += dtirotate*torque[i][0];
omega[i][1] += dtirotate*torque[i][1];
omega[i][2] += dtirotate*torque[i][2];
}
}
}
}
}
/* ----------------------------------------------------------------------