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Fixing mistake with stencil cutoffs not being squ squared

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This commit is contained in:
Joel Clemmer
2020-11-26 15:58:05 -07:00
parent 9b9e5022d6
commit 73a6bb3621
8 changed files with 26 additions and 26 deletions
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10
src/nstencil.cpp
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@ -82,7 +82,7 @@ NStencil::NStencil(LAMMPS *lmp) : Pointers(lmp)
stencil_half = nullptr;
stencil_skip = nullptr;
stencil_bin_type = nullptr;
stencil_cut = nullptr;
stencil_cutsq = nullptr;
dimension = domain->dimension;
}
@ -122,7 +122,7 @@ NStencil::~NStencil()
memory->destroy(stencil_half);
memory->destroy(stencil_skip);
memory->destroy(stencil_bin_type);
memory->destroy(stencil_cut);
memory->destroy(stencil_cutsq);
memory->destroy(stencil_sx_multi2);
memory->destroy(stencil_sy_multi2);
@ -280,8 +280,8 @@ void NStencil::create_setup()
"neighstencil:stencil_skip");
memory->create(stencil_bin_type, n+1, n+1,
"neighstencil:stencil_bin_type");
memory->create(stencil_cut, n+1, n+1,
"neighstencil:stencil_cut");
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 +346,7 @@ void NStencil::create_setup()
stencil_mbiny_multi2[i][j] = mbiny_multi2[bin_type];
stencil_mbinz_multi2[i][j] = mbinz_multi2[bin_type];
stencil_range = stencil_cut[i][j];
stencil_range = sqrt(stencil_cutsq[i][j]);
sx = static_cast<int> (stencil_range*bininvx_multi2[bin_type]);
if (sx*binsizex < stencil_range) sx++;