honor NEWTON_ON/OFF request flags

This commit is contained in:
Axel Kohlmeyer
2022-03-08 05:07:57 -05:00
parent 369b8365bf
commit 795f24c3ff
2 changed files with 8 additions and 6 deletions

View File

@ -268,6 +268,8 @@ void NeighRequest::apply_flags(int flags)
if (flags & REQ_GHOST) { ghost = 1; } if (flags & REQ_GHOST) { ghost = 1; }
if (flags & REQ_SIZE) { size = 1; } if (flags & REQ_SIZE) { size = 1; }
if (flags & REQ_HISTORY) { history = 1; } if (flags & REQ_HISTORY) { history = 1; }
if (flags & REQ_NEWTON_ON) { newton = 1; }
if (flags & REQ_NEWTON_OFF) { newton = 2; }
if (flags & REQ_OCCASIONAL) { occasional = 1; } if (flags & REQ_OCCASIONAL) { occasional = 1; }
if (flags & REQ_RESPA_INOUT) { respainner = respaouter = 1; } if (flags & REQ_RESPA_INOUT) { respainner = respaouter = 1; }
if (flags & REQ_RESPA_ALL) { respainner = respamiddle = respaouter = 1; } if (flags & REQ_RESPA_ALL) { respainner = respamiddle = respaouter = 1; }
@ -276,17 +278,17 @@ void NeighRequest::apply_flags(int flags)
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
void NeighRequest::set_id(int _id)
{
id = _id;
}
void NeighRequest::set_cutoff(double _cutoff) void NeighRequest::set_cutoff(double _cutoff)
{ {
cut = 1; cut = 1;
cutoff = _cutoff; cutoff = _cutoff;
} }
void NeighRequest::set_id(int _id)
{
id = _id;
}
void NeighRequest::set_kokkos_device(int flag) void NeighRequest::set_kokkos_device(int flag)
{ {
kokkos_device = flag; kokkos_device = flag;

View File

@ -122,10 +122,10 @@ class NeighRequest : protected Pointers {
void copy_request(NeighRequest *, int); void copy_request(NeighRequest *, int);
void apply_flags(int); void apply_flags(int);
void set_cutoff(double);
void set_id(int); void set_id(int);
void set_kokkos_device(int); void set_kokkos_device(int);
void set_kokkos_host(int); void set_kokkos_host(int);
void set_cutoff(double);
void set_skip(int *, int **); void set_skip(int *, int **);
int get_size() const { return size; } int get_size() const { return size; }