whitespace fixes
This commit is contained in:
Axel Kohlmeyer
118
src/nstencil.cpp
118
src/nstencil.cpp
@ -31,7 +31,7 @@ using namespace LAMMPS_NS;
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sx,sy,sz = bin bounds = furthest the stencil could possibly extend
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calculated below in create_setup()
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3d creates xyz stencil, 2d creates xy stencil
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for full list or half list with newton off
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for full list or half list with newton off
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use a full stencil
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stencil is all surrounding bins including self
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regardless of triclinic
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@ -57,7 +57,7 @@ using namespace LAMMPS_NS;
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a half list with newton on has a half same-collection stencil
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a full list or half list with newton off has a full same-collection stencil
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cross collection stencils are always full to allow small-to-large lookups
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for orthogonal boxes, a half stencil includes bins to the "upper right" of central bin
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for orthogonal boxes, a half stencil includes bins to the "upper right" of central bin
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for triclinic, a half stencil includes bins in the z (3D) or y (2D) plane of self and above
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cutoff is not cutneighmaxsq, but max cutoff for that atom collection
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no versions that allow ghost on (any need for it?)
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@ -74,15 +74,15 @@ NStencil::NStencil(LAMMPS *lmp) : Pointers(lmp)
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nstencil_multi_old = nullptr;
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stencil_multi_old = nullptr;
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distsq_multi_old = nullptr;
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nstencil_multi = nullptr;
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stencil_multi = nullptr;
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maxstencil_multi = nullptr;
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flag_half_multi = nullptr;
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flag_skip_multi = nullptr;
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bin_collection_multi = nullptr;
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maxcollections = 0;
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dimension = domain->dimension;
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@ -106,9 +106,9 @@ NStencil::~NStencil()
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delete [] stencil_multi_old;
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delete [] distsq_multi_old;
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}
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if (maxstencil_multi) {
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memory->destroy(nstencil_multi);
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for (int i = 0; i < maxcollections; i++) {
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for (int j = 0; j < maxcollections; j++)
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@ -120,7 +120,7 @@ NStencil::~NStencil()
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memory->destroy(flag_half_multi);
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memory->destroy(flag_skip_multi);
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memory->destroy(bin_collection_multi);
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memory->destroy(stencil_sx_multi);
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memory->destroy(stencil_sy_multi);
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memory->destroy(stencil_sz_multi);
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@ -128,7 +128,7 @@ NStencil::~NStencil()
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memory->destroy(stencil_mbinx_multi);
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memory->destroy(stencil_mbiny_multi);
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memory->destroy(stencil_mbinz_multi);
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memory->destroy(stencil_binsizex_multi);
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memory->destroy(stencil_binsizey_multi);
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memory->destroy(stencil_binsizez_multi);
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@ -154,7 +154,7 @@ void NStencil::copy_neighbor_info()
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cutneighmaxsq = neighbor->cutneighmaxsq;
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cuttypesq = neighbor->cuttypesq;
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cutneighsq = neighbor->cutneighsq;
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ncollections = neighbor->ncollections;
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collection = neighbor->collection;
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cutcollectionsq = neighbor->cutcollectionsq;
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@ -209,15 +209,15 @@ void NStencil::copy_bin_info_multi()
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void NStencil::create_setup()
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{
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if (neighstyle != Neighbor::MULTI){
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if (nb) copy_bin_info();
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last_stencil = update->ntimestep;
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// sx,sy,sz = max range of stencil in each dim
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// smax = max possible size of entire 3d stencil
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// stencil will be empty if cutneighmax = 0.0
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sx = static_cast<int> (cutneighmax*bininvx);
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if (sx*binsizex < cutneighmax) sx++;
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sy = static_cast<int> (cutneighmax*bininvy);
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@ -225,12 +225,12 @@ void NStencil::create_setup()
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sz = static_cast<int> (cutneighmax*bininvz);
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if (sz*binsizez < cutneighmax) sz++;
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if (dimension == 2) sz = 0;
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int smax = (2*sx+1) * (2*sy+1) * (2*sz+1);
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// reallocate stencil structs if necessary
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// for BIN and MULTI_OLD styles
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if (neighstyle == Neighbor::BIN) {
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if (smax > maxstencil) {
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maxstencil = smax;
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@ -241,7 +241,7 @@ void NStencil::create_setup()
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memory->create(stencilxyz,maxstencil,3,"neighstencil:stencilxyz");
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}
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}
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} else {
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int i;
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int n = atom->ntypes;
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@ -271,19 +271,19 @@ void NStencil::create_setup()
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int i, j, bin_collection, smax;
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double stencil_range;
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int n = ncollections;
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if (nb) copy_bin_info_multi();
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// Deallocate arrays if previously allocated
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if((n > maxcollections) && stencil_multi){
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if((n > maxcollections) && stencil_multi){
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memory->destroy(nstencil_multi);
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for (i = 0; i < maxcollections; i++) {
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for (j = 0; j < maxcollections; j++)
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memory->destroy(stencil_multi[i][j]);
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delete [] stencil_multi[i];
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}
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delete [] stencil_multi;
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memory->destroy(maxstencil_multi);
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delete [] stencil_multi;
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memory->destroy(maxstencil_multi);
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memory->destroy(flag_half_multi);
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memory->destroy(flag_skip_multi);
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memory->destroy(bin_collection_multi);
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@ -295,39 +295,39 @@ void NStencil::create_setup()
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memory->destroy(stencil_binsizez_multi);
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memory->destroy(stencil_mbinx_multi);
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memory->destroy(stencil_mbiny_multi);
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memory->destroy(stencil_mbinz_multi);
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}
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// Allocate arrays
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if (!maxstencil_multi) {
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memory->create(flag_half_multi, n, n,
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memory->destroy(stencil_mbinz_multi);
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}
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// Allocate arrays
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if (!maxstencil_multi) {
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memory->create(flag_half_multi, n, n,
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"neighstencil:flag_half_multi");
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memory->create(flag_skip_multi, n, n,
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memory->create(flag_skip_multi, n, n,
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"neighstencil:flag_skip_multi");
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memory->create(bin_collection_multi, n, n,
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memory->create(bin_collection_multi, n, n,
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"neighstencil:bin_collection_multi");
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memory->create(stencil_sx_multi, n, n,
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"neighstencil:stencil_sx_multi");
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memory->create(stencil_sy_multi, n, n,
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memory->create(stencil_sx_multi, n, n,
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"neighstencil:stencil_sx_multi");
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memory->create(stencil_sy_multi, n, n,
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"neighstencil:stencil_sy_multi");
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memory->create(stencil_sz_multi, n, n,
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memory->create(stencil_sz_multi, n, n,
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"neighstencil:stencil_sz_multi");
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memory->create(stencil_binsizex_multi, n, n,
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memory->create(stencil_binsizex_multi, n, n,
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"neighstencil:stencil_binsizex_multi");
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memory->create(stencil_binsizey_multi, n, n,
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memory->create(stencil_binsizey_multi, n, n,
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"neighstencil:stencil_binsizey_multi");
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memory->create(stencil_binsizez_multi, n, n,
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memory->create(stencil_binsizez_multi, n, n,
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"neighstencil:stencil_binsizez_multi");
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memory->create(stencil_mbinx_multi, n, n,
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memory->create(stencil_mbinx_multi, n, n,
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"neighstencil:stencil_mbinx_multi");
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memory->create(stencil_mbiny_multi, n, n,
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memory->create(stencil_mbiny_multi, n, n,
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"neighstencil:stencil_mbiny_multi");
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memory->create(stencil_mbinz_multi, n, n,
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memory->create(stencil_mbinz_multi, n, n,
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"neighstencil:stencil_mbinz_multi");
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memory->create(maxstencil_multi, n, n, "neighstencil::maxstencil_multi");
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memory->create(nstencil_multi, n, n, "neighstencil::nstencil_multi");
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stencil_multi = new int**[n]();
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@ -338,38 +338,38 @@ void NStencil::create_setup()
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nstencil_multi[i][j] = 0;
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stencil_multi[i][j] = nullptr;
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}
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}
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maxcollections = n;
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}
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maxcollections = n;
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}
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// Skip all stencils by default, initialize smax
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for (i = 0; i < n; i++) {
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for (j = 0; j < n; j++) {
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flag_skip_multi[i][j] = 1;
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flag_skip_multi[i][j] = 1;
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}
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}
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// Determine which stencils need to be built
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set_stencil_properties();
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set_stencil_properties();
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for (i = 0; i < n; i++) {
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for (j = 0; j < n; j++) {
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// Skip creation of unused stencils
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// Skip creation of unused stencils
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if (flag_skip_multi[i][j]) continue;
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// Copy bin info for this pair of atom collections
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bin_collection = bin_collection_multi[i][j];
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stencil_binsizex_multi[i][j] = binsizex_multi[bin_collection];
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stencil_binsizey_multi[i][j] = binsizey_multi[bin_collection];
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stencil_binsizez_multi[i][j] = binsizez_multi[bin_collection];
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stencil_mbinx_multi[i][j] = mbinx_multi[bin_collection];
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stencil_mbiny_multi[i][j] = mbiny_multi[bin_collection];
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stencil_mbinz_multi[i][j] = mbinz_multi[bin_collection];
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stencil_range = sqrt(cutcollectionsq[i][j]);
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sx = static_cast<int> (stencil_range*bininvx_multi[bin_collection]);
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if (sx*binsizex_multi[bin_collection] < stencil_range) sx++;
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sy = static_cast<int> (stencil_range*bininvy_multi[bin_collection]);
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@ -377,13 +377,13 @@ void NStencil::create_setup()
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sz = static_cast<int> (stencil_range*bininvz_multi[bin_collection]);
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if (sz*binsizez_multi[bin_collection] < stencil_range) sz++;
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if (dimension == 2) sz = 0;
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stencil_sx_multi[i][j] = sx;
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stencil_sy_multi[i][j] = sy;
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stencil_sz_multi[i][j] = sz;
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smax = ((2*sx+1) * (2*sy+1) * (2*sz+1));
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smax = ((2*sx+1) * (2*sy+1) * (2*sz+1));
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if (smax > maxstencil_multi[i][j]) {
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maxstencil_multi[i][j] = smax;
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if(stencil_multi[i][j])
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