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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2589 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2009-02-12 21:36:52 +00:00
parent 0b60bfbf51
commit 94ddc19477
39 changed files with 1506 additions and 1426 deletions
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76
src/fix_nve_sphere.cpp
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@ -92,8 +92,8 @@ void FixNVESphere::init()
if (atom->mass && !atom->shape)
error->all("Fix nve/sphere requires atom attribute shape");
if (!atom->mass && (!atom->radius_flag || !atom->rmass_flag))
error->all("Fix nve/sphere requires atom attributes radius, rmass");
if (atom->rmass && !atom->radius_flag)
error->all("Fix nve/sphere requires atom attribute radius");
if (atom->mass) {
double **shape = atom->shape;
@ -137,7 +137,25 @@ void FixNVESphere::initial_integrate(int vflag)
// update v,x,omega for all particles
// d_omega/dt = torque / inertia
if (mass) {
if (rmass) {
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
dtfm = dtf / rmass[i];
v[i][0] += dtfm * f[i][0];
v[i][1] += dtfm * f[i][1];
v[i][2] += dtfm * f[i][2];
x[i][0] += dtv * v[i][0];
x[i][1] += dtv * v[i][1];
x[i][2] += dtv * v[i][2];
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) {
itype = type[i];
@ -155,24 +173,6 @@ void FixNVESphere::initial_integrate(int vflag)
omega[i][2] += dtirotate * torque[i][2];
}
}
} else {
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
dtfm = dtf / rmass[i];
v[i][0] += dtfm * f[i][0];
v[i][1] += dtfm * f[i][1];
v[i][2] += dtfm * f[i][2];
x[i][0] += dtv * v[i][0];
x[i][1] += dtv * v[i][1];
x[i][2] += dtv * v[i][2];
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];
}
}
}
// update mu for dipoles
@ -228,7 +228,23 @@ void FixNVESphere::final_integrate()
dttype[i] = dtfrotate / (shape[i][0]*shape[i][0]*mass[i]);
}
if (mass) {
if (rmass) {
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
dtfm = dtf / rmass[i];
v[i][0] += dtfm * f[i][0];
v[i][1] += dtfm * f[i][1];
v[i][2] += dtfm * f[i][2];
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 {
dtfrotate = dtf / INERTIA;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
itype = type[i];
@ -243,21 +259,5 @@ void FixNVESphere::final_integrate()
omega[i][2] += dtirotate * torque[i][2];
}
}
} else {
dtfrotate = dtf / INERTIA;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
dtfm = dtf / rmass[i];
v[i][0] += dtfm * f[i][0];
v[i][1] += dtfm * f[i][1];
v[i][2] += dtfm * f[i][2];
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];
}
}
}
}