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move enum{NSQ,BIN,MULTI} to the Neighbor class in neighbor.h

This commit is contained in:
Axel Kohlmeyer 2018-05-09 23:46:09 -04:00
parent d8138a5b4c
commit 994fd2af0e
9 changed files with 24 additions and 38 deletions
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2
src/KOKKOS/nbin_kokkos.cpp
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@ -23,8 +23,6 @@
using namespace LAMMPS_NS;
enum{NSQ,BIN,MULTI}; // also in Neighbor
#define SMALL 1.0e-6
#define CUT2BIN_RATIO 100

2
src/KOKKOS/neigh_list_kokkos.cpp
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@ -17,8 +17,6 @@
using namespace LAMMPS_NS;
enum{NSQ,BIN,MULTI};
/* ---------------------------------------------------------------------- */
template<class Device>

6
src/KOKKOS/neighbor_kokkos.cpp
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@ -33,8 +33,6 @@
using namespace LAMMPS_NS;
enum{NSQ,BIN,MULTI}; // also in neigh_list.cpp
/* ---------------------------------------------------------------------- */
NeighborKokkos::NeighborKokkos(LAMMPS *lmp) : Neighbor(lmp),
@ -98,7 +96,7 @@ void NeighborKokkos::init_cutneighsq_kokkos(int n)
void NeighborKokkos::create_kokkos_list(int i)
{
if (style != BIN)
if (style != Neighbor::BIN)
error->all(FLERR,"KOKKOS package only supports 'bin' neighbor lists");
if (requests[i]->kokkos_device) {
@ -300,7 +298,7 @@ void NeighborKokkos::build_kokkos(int topoflag)
// if bin then, atoms may have moved outside of proc domain & bin extent,
// leading to errors or even a crash
if (style != NSQ) {
if (style != Neighbor::NSQ) {
for (int i = 0; i < nbin; i++) {
neigh_bin[i]->bin_atoms_setup(nall);
neigh_bin[i]->bin_atoms();

4
src/USER-INTEL/fix_intel.cpp
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@ -55,8 +55,6 @@ using namespace FixConst;
#endif
#endif
enum{NSQ,BIN,MULTI};
/* ---------------------------------------------------------------------- */
FixIntel::FixIntel(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
@ -353,7 +351,7 @@ void FixIntel::init()
void FixIntel::setup(int vflag)
{
if (neighbor->style != BIN)
if (neighbor->style != Neighbor::BIN)
error->all(FLERR,
"Currently, neighbor style BIN must be used with Intel package.");
if (neighbor->exclude_setting() != 0)

4
src/nbin_standard.cpp
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@ -22,8 +22,6 @@
using namespace LAMMPS_NS;
enum{NSQ,BIN,MULTI}; // also in Neighbor
#define SMALL 1.0e-6
#define CUT2BIN_RATIO 100
@ -94,7 +92,7 @@ void NBinStandard::setup_bins(int style)
double binsize_optimal;
if (binsizeflag) binsize_optimal = binsize_user;
else if (style == BIN) binsize_optimal = 0.5*cutneighmax;
else if (style == Neighbor::BIN) binsize_optimal = 0.5*cutneighmax;
else binsize_optimal = 0.5*cutneighmin;
if (binsize_optimal == 0.0) binsize_optimal = bbox[0];
double binsizeinv = 1.0/binsize_optimal;

2
src/neigh_list.cpp
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@ -26,8 +26,6 @@ using namespace LAMMPS_NS;
#define PGDELTA 1
enum{NSQ,BIN,MULTI}; // also in Neighbor
/* ---------------------------------------------------------------------- */
NeighList::NeighList(LAMMPS *lmp) : Pointers(lmp)

33
src/neighbor.cpp
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@ -57,7 +57,6 @@ using namespace NeighConst;
#define BIG 1.0e20
enum{NSQ,BIN,MULTI}; // also in NBin, NeighList, NStencil
enum{NONE,ALL,PARTIAL,TEMPLATE};
static const char cite_neigh_multi[] =
@ -85,7 +84,7 @@ pairclass(NULL), pairnames(NULL), pairmasks(NULL)
firsttime = 1;
style = BIN;
style = Neighbor::BIN;
every = 1;
delay = 10;
dist_check = 1;
@ -651,7 +650,7 @@ int Neighbor::init_pair()
// at time of binning when neighbor lists are rebuilt,
// similar to what vanilla Nbin::coord2atom() does now in atom2bin
if (style == BIN) {
if (style == Neighbor::BIN) {
for (i = 0; i < nrequest; i++)
if (requests[i]->occasional && requests[i]->ghost)
error->all(FLERR,"Cannot request an occasional binned neighbor list "
@ -1420,7 +1419,7 @@ void Neighbor::print_pairwise_info()
bbox[1] = bboxhi[1]-bboxlo[1];
bbox[2] = bboxhi[2]-bboxlo[2];
if (binsizeflag) binsize = binsize_user;
else if (style == BIN) binsize = 0.5*cutneighmax;
else if (style == Neighbor::BIN) binsize = 0.5*cutneighmax;
else binsize = 0.5*cutneighmin;
if (binsize == 0.0) binsize = bbox[0];
@ -1445,7 +1444,7 @@ void Neighbor::print_pairwise_info()
oneatom, pgsize);
fprintf(out," master list distance cutoff = %g\n",cutneighmax);
fprintf(out," ghost atom cutoff = %g\n",cutghost);
if (style != NSQ)
if (style != Neighbor::NSQ)
fprintf(out," binsize = %g, bins = %g %g %g\n",binsize,
ceil(bbox[0]/binsize), ceil(bbox[1]/binsize),
ceil(bbox[2]/binsize));
@ -1595,7 +1594,7 @@ int Neighbor::choose_bin(NeighRequest *rq)
{
// no binning needed
if (style == NSQ) return 0;
if (style == Neighbor::NSQ) return 0;
if (rq->skip || rq->copy || rq->halffull) return 0;
// use request settings to match exactly one NBin class mask
@ -1635,7 +1634,7 @@ int Neighbor::choose_stencil(NeighRequest *rq)
{
// no stencil creation needed
if (style == NSQ) return 0;
if (style == Neighbor::NSQ) return 0;
if (rq->skip || rq->copy || rq->halffull) return 0;
// convert newton request to newtflag = on or off
@ -1686,9 +1685,9 @@ int Neighbor::choose_stencil(NeighRequest *rq)
// neighbor style is BIN or MULTI and must match
if (style == BIN) {
if (style == Neighbor::BIN) {
if (!(mask & NS_BIN)) continue;
} else if (style == MULTI) {
} else if (style == Neighbor::MULTI) {
if (!(mask & NS_MULTI)) continue;
}
@ -1817,11 +1816,11 @@ int Neighbor::choose_pair(NeighRequest *rq)
// neighbor style is one of NSQ,BIN,MULTI and must match
if (style == NSQ) {
if (style == Neighbor::NSQ) {
if (!(mask & NP_NSQ)) continue;
} else if (style == BIN) {
} else if (style == Neighbor::BIN) {
if (!(mask & NP_BIN)) continue;
} else if (style == MULTI) {
} else if (style == Neighbor::MULTI) {
if (!(mask & NP_MULTI)) continue;
}
@ -2063,7 +2062,7 @@ void Neighbor::build(int topoflag)
// if bin then, atoms may have moved outside of proc domain & bin extent,
// leading to errors or even a crash
if (style != NSQ) {
if (style != Neighbor::NSQ) {
for (int i = 0; i < nbin; i++) {
neigh_bin[i]->bin_atoms_setup(nall);
neigh_bin[i]->bin_atoms();
@ -2180,12 +2179,12 @@ void Neighbor::set(int narg, char **arg)
skin = force->numeric(FLERR,arg[0]);
if (skin < 0.0) error->all(FLERR,"Illegal neighbor command");
if (strcmp(arg[1],"nsq") == 0) style = NSQ;
else if (strcmp(arg[1],"bin") == 0) style = BIN;
else if (strcmp(arg[1],"multi") == 0) style = MULTI;
if (strcmp(arg[1],"nsq") == 0) style = Neighbor::NSQ;
else if (strcmp(arg[1],"bin") == 0) style = Neighbor::BIN;
else if (strcmp(arg[1],"multi") == 0) style = Neighbor::MULTI;
else error->all(FLERR,"Illegal neighbor command");
if (style == MULTI && lmp->citeme) lmp->citeme->add(cite_neigh_multi);
if (style == Neighbor::MULTI && lmp->citeme) lmp->citeme->add(cite_neigh_multi);
}
/* ----------------------------------------------------------------------

1
src/neighbor.h
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@ -21,6 +21,7 @@ namespace LAMMPS_NS {
class Neighbor : protected Pointers {
public:
enum{NSQ,BIN,MULTI};
int style; // 0,1,2 = nsq, bin, multi
int every; // build every this many steps
int delay; // delay build for this many steps

8
src/nstencil.cpp
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@ -22,8 +22,6 @@
using namespace LAMMPS_NS;
enum{NSQ,BIN,MULTI}; // also in Neighbor
/* ----------------------------------------------------------------------
NStencil classes
each has method to create a stencil = list of bin offsets
@ -161,7 +159,7 @@ void NStencil::create_setup()
// reallocate stencil structs if necessary
// for BIN and MULTI styles
if (neighstyle == BIN) {
if (neighstyle == Neighbor::BIN) {
if (smax > maxstencil) {
maxstencil = smax;
memory->destroy(stencil);
@ -227,10 +225,10 @@ double NStencil::bin_distance(int i, int j, int k)
bigint NStencil::memory_usage()
{
bigint bytes = 0;
if (neighstyle == BIN) {
if (neighstyle == Neighbor::BIN) {
bytes += memory->usage(stencil,maxstencil);
bytes += memory->usage(stencilxyz,maxstencil,3);
} else if (neighstyle == MULTI) {
} else if (neighstyle == Neighbor::MULTI) {
bytes += atom->ntypes*maxstencil_multi * sizeof(int);
bytes += atom->ntypes*maxstencil_multi * sizeof(double);
}