ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1725 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2008-04-08 22:55:40 +00:00
parent cfe0d02a30
commit 30f801f5cb
18 changed files with 93 additions and 151 deletions
Download Patch File Download Diff File Expand all files Collapse all files

30
src/fix_nvt_sphere.cpp
View File

@ -54,18 +54,14 @@ FixNVTSphere::~FixNVTSphere()
void FixNVTSphere::init()
{
FixNVT::init();
dtfrotate = dtf / INERTIA;
if (!atom->shape)
error->all("Fix nvt/sphere requires atom attribute shape");
double *mass = atom->mass;
double **shape = atom->shape;
for (int i = 1; i <= atom->ntypes; i++) {
for (int i = 1; i <= atom->ntypes; i++)
if (shape[i][0] != shape[i][1] || shape[i][0] != shape[i][2])
error->all("Fix nvt/sphere requires spherical particle shapes");
dttype[i] = dtfrotate / (0.25*shape[i][0]*shape[i][0]*mass[i]);
}
}
/* ---------------------------------------------------------------------- */
@ -101,6 +97,14 @@ void FixNVTSphere::initial_integrate(int vflag)
int nlocal = atom->nlocal;
if (igroup == atom->firstgroup) nlocal = atom->nfirst;
// recompute timesteps since dt may have changed or come via rRESPA
double dtfrotate = dtf / INERTIA;
int ntypes = atom->ntypes;
double **shape = atom->shape;
for (int i = 1; i <= ntypes; i++)
dttype[i] = dtfrotate / (0.25*shape[i][0]*shape[i][0]*mass[i]);
if (which == NOBIAS) {
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
@ -164,6 +168,14 @@ void FixNVTSphere::final_integrate()
int nlocal = atom->nlocal;
if (igroup == atom->firstgroup) nlocal = atom->nfirst;
// recompute timesteps since dt may have changed or come via rRESPA
double dtfrotate = dtf / INERTIA;
int ntypes = atom->ntypes;
double **shape = atom->shape;
for (int i = 1; i <= ntypes; i++)
dttype[i] = dtfrotate / (0.25*shape[i][0]*shape[i][0]*mass[i]);
if (which == NOBIAS) {
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
@ -211,11 +223,3 @@ void FixNVTSphere::final_integrate()
eta_dot += f_eta*dthalf;
eta_dot *= drag_factor;
}
/* ---------------------------------------------------------------------- */
void FixNVTSphere::reset_dt()
{
FixNVT::reset_dt();
dtfrotate = dtf / INERTIA;
}