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Simplifying stencils

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This commit is contained in:
Joel Clemmer
2020-11-29 16:07:20 -07:00
parent f8d35139c3
commit cea20da5be
8 changed files with 20 additions and 102 deletions
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6
src/nstencil.cpp
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@ -82,7 +82,6 @@ NStencil::NStencil(LAMMPS *lmp) : Pointers(lmp)
stencil_half = nullptr;
stencil_skip = nullptr;
stencil_bin_type = nullptr;
stencil_cutsq = nullptr;
dimension = domain->dimension;
}
@ -122,7 +121,6 @@ NStencil::~NStencil()
memory->destroy(stencil_half);
memory->destroy(stencil_skip);
memory->destroy(stencil_bin_type);
memory->destroy(stencil_cutsq);
memory->destroy(stencil_sx_multi2);
memory->destroy(stencil_sy_multi2);
@ -280,8 +278,6 @@ void NStencil::create_setup()
"neighstencil:stencil_skip");
memory->create(stencil_bin_type, n+1, n+1,
"neighstencil:stencil_bin_type");
memory->create(stencil_cutsq, n+1, n+1,
"neighstencil:stencil_cutsq");
memory->create(stencil_sx_multi2, n+1, n+1,
"neighstencil:stencil_sx_multi2");
@ -346,7 +342,7 @@ void NStencil::create_setup()
stencil_mbiny_multi2[i][j] = mbiny_multi2[bin_type];
stencil_mbinz_multi2[i][j] = mbinz_multi2[bin_type];
stencil_range = sqrt(stencil_cutsq[i][j]);
stencil_range = sqrt(cutneighsq[i][j]);
sx = static_cast<int> (stencil_range*bininvx_multi2[bin_type]);
if (sx*binsizex < stencil_range) sx++;

1
src/nstencil.h
View File

@ -49,7 +49,6 @@ class NStencil : protected Pointers {
bool **stencil_half; // flag creation of a half stencil for itype-jtype
bool **stencil_skip; // skip creation of itype-jtype stencils (for newton on)
int **stencil_bin_type; // what type to use for bin information
double **stencil_cutsq; // cutoff used for stencil size
NStencil(class LAMMPS *);
virtual ~NStencil();

23
src/nstencil_full_multi2_2d.cpp
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@ -32,32 +32,13 @@ void NStencilFullMulti22d::set_stencil_properties()
int n = atom->ntypes;
int i, j;
// like -> like => use half stencil
for (i = 1; i <= n; i++) {
stencil_half[i][i] = 0;
stencil_skip[i][i] = 0;
stencil_bin_type[i][i] = i;
stencil_cutsq[i][i] = cutneighsq[i][i];
}
// smaller -> larger => use existing newtoff stencil in larger bin
// larger -> smaller => use multi-like stencil for small-large in smaller bin
// If types are same cutoff, use existing like-like stencil.
// Always look up neighbor using full stencil and neighbor's bin
for (i = 1; i <= n; i++) {
for (j = 1; j <= n; j++) {
if(i == j) continue;
stencil_half[i][j] = 0;
stencil_skip[i][j] = 0;
if(cutneighsq[i][i] <= cutneighsq[j][j]){
stencil_cutsq[i][j] = cutneighsq[j][j];
stencil_bin_type[i][j] = j;
} else {
stencil_cutsq[i][j] = cutneighsq[i][j];
stencil_bin_type[i][j] = j;
}
}
}
}
@ -87,7 +68,7 @@ void NStencilFullMulti22d::create()
bin_type = stencil_bin_type[itype][jtype];
cutsq = stencil_cutsq[itype][jtype];
cutsq = cutneighsq[itype][jtype];
for (j = -sy; j <= sy; j++)
for (i = -sx; i <= sx; i++)

24
src/nstencil_full_multi2_3d.cpp
View File

@ -32,32 +32,14 @@ void NStencilFullMulti23d::set_stencil_properties()
int n = atom->ntypes;
int i, j;
// like -> like => use half stencil
for (i = 1; i <= n; i++) {
stencil_half[i][i] = 0;
stencil_skip[i][i] = 0;
stencil_bin_type[i][i] = i;
stencil_cutsq[i][i] = cutneighsq[i][i];
}
// smaller -> larger => use existing newtoff stencil in larger bin
// larger -> smaller => use multi-like stencil for small-large in smaller bin
// If types are same cutoff, use existing like-like stencil.
// Always look up neighbor using full stencil and neighbor's bin
// Stencil cutoff set by i-j cutoff
for (i = 1; i <= n; i++) {
for (j = 1; j <= n; j++) {
if(i == j) continue;
stencil_half[i][j] = 0;
stencil_skip[i][j] = 0;
if(cutneighsq[i][i] <= cutneighsq[j][j]){
stencil_cutsq[i][j] = cutneighsq[j][j];
stencil_bin_type[i][j] = j;
} else {
stencil_cutsq[i][j] = cutneighsq[i][j];
stencil_bin_type[i][j] = j;
}
}
}
}
@ -89,7 +71,7 @@ void NStencilFullMulti23d::create()
bin_type = stencil_bin_type[itype][jtype];
cutsq = stencil_cutsq[itype][jtype];
cutsq = cutneighsq[itype][jtype];
for (k = -sz; k <= sz; k++)
for (j = -sy; j <= sy; j++)

16
src/nstencil_half_multi2_2d.cpp
View File

@ -33,26 +33,16 @@ void NStencilHalfMulti22d::set_stencil_properties()
int n = atom->ntypes;
int i, j;
// like -> like => use half stencil
for (i = 1; i <= n; i++) {
stencil_half[i][i] = 1;
stencil_skip[i][i] = 0;
stencil_bin_type[i][i] = i;
stencil_cutsq[i][i] = cutneighsq[i][i];
}
// Cross types: use full stencil, looking one way through hierarchy
// smaller -> larger => use full stencil in larger bin
// larger -> smaller => no nstecil required
// If cut offs are same, use existing type-type stencil
// larger -> smaller => no nstencil required
// If cut offs are same, use half stencil
for (i = 1; i <= n; i++) {
for (j = 1; j <= n; j++) {
if(i == j) continue;
if(cutneighsq[i][i] > cutneighsq[j][j]) continue;
stencil_skip[i][j] = 0;
stencil_cutsq[i][j] = cutneighsq[i][j];
if(cutneighsq[i][i] == cutneighsq[j][j]){
stencil_half[i][j] = 1;
@ -90,7 +80,7 @@ void NStencilHalfMulti22d::create()
bin_type = stencil_bin_type[itype][jtype];
cutsq = stencil_cutsq[itype][jtype];
cutsq = cutneighsq[itype][jtype];
if (stencil_half[itype][jtype]) {
for (j = 0; j <= sy; j++)

16
src/nstencil_half_multi2_2d_tri.cpp
View File

@ -33,26 +33,16 @@ void NStencilHalfMulti22dTri::set_stencil_properties()
int n = atom->ntypes;
int i, j;
// like -> like => use half stencil
for (i = 1; i <= n; i++) {
stencil_half[i][i] = 1;
stencil_skip[i][i] = 0;
stencil_bin_type[i][i] = i;
stencil_cutsq[i][i] = cutneighsq[i][i];
}
// Cross types: use full stencil, looking one way through hierarchy
// smaller -> larger => use full stencil in larger bin
// larger -> smaller => no nstecil required
// If cut offs are same, use existing type-type stencil
// larger -> smaller => no nstencil required
// If cut offs are same, use half stencil
for (i = 1; i <= n; i++) {
for (j = 1; j <= n; j++) {
if(i == j) continue;
if(cutneighsq[i][i] > cutneighsq[j][j]) continue;
stencil_skip[i][j] = 0;
stencil_cutsq[i][j] = cutneighsq[i][j];
if(cutneighsq[i][i] == cutneighsq[j][j]){
stencil_half[i][j] = 1;
@ -90,7 +80,7 @@ void NStencilHalfMulti22dTri::create()
bin_type = stencil_bin_type[itype][jtype];
cutsq = stencil_cutsq[itype][jtype];
cutsq = cutneighsq[itype][jtype];
if (stencil_half[itype][jtype]) {
for (j = 0; j <= sy; j++)

16
src/nstencil_half_multi2_3d.cpp
View File

@ -33,26 +33,16 @@ void NStencilHalfMulti23d::set_stencil_properties()
int n = atom->ntypes;
int i, j;
// like -> like => use half stencil
for (i = 1; i <= n; i++) {
stencil_half[i][i] = 1;
stencil_skip[i][i] = 0;
stencil_bin_type[i][i] = i;
stencil_cutsq[i][i] = cutneighsq[i][i];
}
// Cross types: use full stencil, looking one way through hierarchy
// smaller -> larger => use full stencil in larger bin
// larger -> smaller => no nstecil required
// If cut offs are same, use existing type-type stencil
// larger -> smaller => no nstencil required
// If cut offs are same, use half stencil
for (i = 1; i <= n; i++) {
for (j = 1; j <= n; j++) {
if(i == j) continue;
if(cutneighsq[i][i] > cutneighsq[j][j]) continue;
stencil_skip[i][j] = 0;
stencil_cutsq[i][j] = cutneighsq[i][j];
if(cutneighsq[i][i] == cutneighsq[j][j]){
stencil_half[i][j] = 1;
@ -92,7 +82,7 @@ void NStencilHalfMulti23d::create()
bin_type = stencil_bin_type[itype][jtype];
cutsq = stencil_cutsq[itype][jtype];
cutsq = cutneighsq[itype][jtype];
if (stencil_half[itype][jtype]) {
for (k = 0; k <= sz; k++)

16
src/nstencil_half_multi2_3d_tri.cpp
View File

@ -33,26 +33,16 @@ void NStencilHalfMulti23dTri::set_stencil_properties()
int n = atom->ntypes;
int i, j;
// like -> like => use half stencil
for (i = 1; i <= n; i++) {
stencil_half[i][i] = 1;
stencil_skip[i][i] = 0;
stencil_bin_type[i][i] = i;
stencil_cutsq[i][i] = cutneighsq[i][i];
}
// Cross types: use full stencil, looking one way through hierarchy
// smaller -> larger => use full stencil in larger bin
// larger -> smaller => no nstecil required
// If cut offs are same, use existing type-type stencil
// larger -> smaller => no nstencil required
// If cut offs are same, use half stencil
for (i = 1; i <= n; i++) {
for (j = 1; j <= n; j++) {
if(i == j) continue;
if(cutneighsq[i][i] > cutneighsq[j][j]) continue;
stencil_skip[i][j] = 0;
stencil_cutsq[i][j] = cutneighsq[i][j];
if(cutneighsq[i][i] == cutneighsq[j][j]){
stencil_half[i][j] = 1;
@ -92,7 +82,7 @@ void NStencilHalfMulti23dTri::create()
bin_type = stencil_bin_type[itype][jtype];
cutsq = stencil_cutsq[itype][jtype];
cutsq = cutneighsq[itype][jtype];
if (stencil_half[itype][jtype]) {
for (k = 0; k <= sz; k++)