Debugging some compute property items, allow surface shifting inward

This commit is contained in:
jtclemm
2023-11-08 15:57:42 -07:00
parent c922fcef5a
commit 73a3ae7602
4 changed files with 48 additions and 19 deletions

View File

@ -351,7 +351,6 @@ void FixRHEO::initial_integrate(int /*vflag*/)
// Shifting atoms
if (shift_flag) {
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_NO_SHIFT) continue;
@ -407,6 +406,9 @@ void FixRHEO::pre_force(int /*vflag*/)
// Calculate surfaces, update status
if (surface_flag) compute_surface->compute_peratom();
if (shift_flag)
compute_vshift->correct_surfaces();
}
/* ---------------------------------------------------------------------- */