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Fixing various errors, reorganizing status variable

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This commit is contained in:
jtclemm
2023-05-12 23:33:02 -06:00
parent 35418afd6b
commit dfc47a5501
16 changed files with 113 additions and 120 deletions
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34
src/RHEO/fix_rheo.cpp
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@ -210,6 +210,8 @@ void FixRHEO::setup_pre_force(int /*vflag*/)
// Calculate surfaces
if (surface_flag) compute_surface->compute_peratom();
pre_force(0);
}
/* ---------------------------------------------------------------------- */
@ -258,8 +260,6 @@ void FixRHEO::setup(int /*vflag*/)
error->one(FLERR, "Fix rheo/viscosity does not fully cover all atoms");
if (!t_coverage_flag)
error->one(FLERR, "Fix rheo/thermal does not fully cover all atoms");
pre_force(0);
}
/* ---------------------------------------------------------------------- */
@ -283,7 +283,8 @@ void FixRHEO::initial_integrate(int /*vflag*/)
double **gradr = compute_grad->gradr;
double **gradv = compute_grad->gradv;
double **vshift;
if (shift_flag) compute_vshift->vshift;
if (shift_flag)
vshift = compute_vshift->vshift;
int nlocal = atom->nlocal;
int rmass_flag = atom->rmass_flag;
@ -294,7 +295,7 @@ void FixRHEO::initial_integrate(int /*vflag*/)
//Density Half-step
for (i = 0; i < nlocal; i++) {
if (status[i] & STATUS_NO_FORCE) continue;
if (status[i] & STATUS_NO_INTEGRATION) continue;
if (mask[i] & groupbit) {
if (rmass_flag) {
@ -331,8 +332,8 @@ void FixRHEO::initial_integrate(int /*vflag*/)
if (!rhosum_flag) {
for (i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
if (status[i] & STATUS_NO_FORCE) continue;
if (!(status[i] & STATUS_FLUID)) continue;
if (status[i] & STATUS_NO_INTEGRATION) continue;
if (status[i] & PHASECHECK) continue;
divu = 0;
for (a = 0; a < dim; a++) {
@ -348,7 +349,7 @@ void FixRHEO::initial_integrate(int /*vflag*/)
compute_vshift->correct_surfaces(); // Could this be moved to preforce after the surface fix runs?
for (i = 0; i < nlocal; i++) {
if (!(status[i] & STATUS_SHIFT)) continue;
if (status[i] & STATUS_NO_SHIFT) continue;
if (mask[i] & groupbit) {
for (a = 0; a < dim; a++) {
@ -387,18 +388,13 @@ void FixRHEO::pre_force(int /*vflag*/)
if (shift_flag)
compute_vshift->compute_peratom();
// Remove extra shifting/no force options
// Remove temporary options
int *mask = atom->mask;
int *status = atom->status;
int nall = atom->nlocal + atom->nghost;
for (int i = 0; i < nall; i++) {
if (mask[i] & groupbit) {
status[i] &= ~STATUS_NO_FORCE;
if (status[i] & STATUS_FLUID)
status[i] &= ~STATUS_SHIFT;
}
}
for (int i = 0; i < nall; i++)
if (mask[i] & groupbit)
status[i] &= OPTIONSMASK;
// Calculate surfaces, update status
if (surface_flag) compute_surface->compute_peratom();
@ -433,7 +429,7 @@ void FixRHEO::final_integrate()
// Update velocity
for (i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
if (status[i] & STATUS_NO_FORCE) continue;
if (status[i] & STATUS_NO_INTEGRATION) continue;
if (rmass_flag) {
dtfm = dtf / rmass[i];
@ -451,8 +447,8 @@ void FixRHEO::final_integrate()
if (!rhosum_flag) {
for (i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
if (status[i] & STATUS_NO_FORCE) continue;
if (!(status[i] & STATUS_FLUID)) continue;
if (status[i] & STATUS_NO_INTEGRATION) continue;
if (status[i] & PHASECHECK) continue;
divu = 0;
for (a = 0; a < dim; a++) {