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updated omega treatment 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3980 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps 2010-04-12 15:05:00 +00:00
parent ffb6bd7271
commit 6bd79b1c2e
1 changed files with 10 additions and 2 deletions
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12
src/fix_nh.cpp
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@ -913,6 +913,10 @@ void FixNH::remap()
int *mask = atom->mask;
int nlocal = atom->nlocal;
// omega is not used, except for book-keeping
for (int i = 0; i < 6; i++) omega[i] += dto*omega_dot[i];
// convert pertinent atoms and rigid bodies to lamda coords
if (allremap) domain->x2lamda(nlocal);
@ -1851,6 +1855,7 @@ void FixNH::nh_omega_dot()
if (deviatoric_flag) compute_deviatoric();
for (int i = 0; i < 3; i++) {
if (p_flag[i]) {
if (mtk_flag) mtk_term = mvv_current[i]/(atom->natoms*volume) * nktv2p;
else mtk_term = 0.0;
@ -1860,13 +1865,15 @@ void FixNH::nh_omega_dot()
omega_dot[i] += f_omega*dthalf;
omega_dot[i] *= pdrag_factor;
}
omega[i] += dthalf*omega_dot[i];
factor[i] = exp(-dthalf*omega_dot[i]*mtk_factor);
dilation[i] = exp(dto*omega_dot[i]);
}
if (pstyle == TRICLINIC) {
for (int i = 3; i < 6; i++) {
if (p_flag[i]) {
f_omega = p_current[i]*volume/(omega_mass[i] * nktv2p);
if (deviatoric_flag)
@ -1874,9 +1881,10 @@ void FixNH::nh_omega_dot()
omega_dot[i] += f_omega*dthalf;
omega_dot[i] *= pdrag_factor;
}
omega[i] += dthalf*omega_dot[i];
factor[i] = -dthalf*omega_dot[i];
dilation[i] = dto*omega_dot[i];
}
}
}