diff --git a/src/nstencil.cpp b/src/nstencil.cpp index 57aff6a71b..e362662dde 100644 --- a/src/nstencil.cpp +++ b/src/nstencil.cpp @@ -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 (stencil_range*bininvx_multi2[bin_type]); if (sx*binsizex < stencil_range) sx++; diff --git a/src/nstencil.h b/src/nstencil.h index 68c7702f79..3c10221603 100644 --- a/src/nstencil.h +++ b/src/nstencil.h @@ -49,7 +49,7 @@ 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_cut; // cutoff used for stencil size + double **stencil_cutsq; // cutoff used for stencil size NStencil(class LAMMPS *); virtual ~NStencil(); diff --git a/src/nstencil_full_multi2_2d.cpp b/src/nstencil_full_multi2_2d.cpp index 0170fc5cab..a10798677d 100644 --- a/src/nstencil_full_multi2_2d.cpp +++ b/src/nstencil_full_multi2_2d.cpp @@ -37,7 +37,7 @@ void NStencilFullMulti22d::set_stencil_properties() stencil_half[i][i] = 0; stencil_skip[i][i] = 0; stencil_bin_type[i][i] = i; - stencil_cut[i][i] = sqrt(cutneighsq[i][i]); + stencil_cutsq[i][i] = cutneighsq[i][i]; } // smaller -> larger => use existing newtoff stencil in larger bin @@ -52,10 +52,10 @@ void NStencilFullMulti22d::set_stencil_properties() stencil_skip[i][j] = 0; if(cutneighsq[i][i] <= cutneighsq[j][j]){ - stencil_cut[i][j] = sqrt(cutneighsq[j][j]); + stencil_cutsq[i][j] = cutneighsq[j][j]; stencil_bin_type[i][j] = j; } else { - stencil_cut[i][j] = sqrt(cutneighsq[i][j]); + stencil_cutsq[i][j] = cutneighsq[i][j]; stencil_bin_type[i][j] = j; } } @@ -87,7 +87,7 @@ void NStencilFullMulti22d::create() bin_type = stencil_bin_type[itype][jtype]; - cutsq = stencil_cut[itype][jtype]; + cutsq = stencil_cutsq[itype][jtype]; for (j = -sy; j <= sy; j++) for (i = -sx; i <= sx; i++) diff --git a/src/nstencil_full_multi2_3d.cpp b/src/nstencil_full_multi2_3d.cpp index 72da5b379f..7e224be7ab 100644 --- a/src/nstencil_full_multi2_3d.cpp +++ b/src/nstencil_full_multi2_3d.cpp @@ -37,7 +37,7 @@ void NStencilFullMulti23d::set_stencil_properties() stencil_half[i][i] = 0; stencil_skip[i][i] = 0; stencil_bin_type[i][i] = i; - stencil_cut[i][i] = sqrt(cutneighsq[i][i]); + stencil_cutsq[i][i] = cutneighsq[i][i]; } // smaller -> larger => use existing newtoff stencil in larger bin @@ -52,10 +52,10 @@ void NStencilFullMulti23d::set_stencil_properties() stencil_skip[i][j] = 0; if(cutneighsq[i][i] <= cutneighsq[j][j]){ - stencil_cut[i][j] = sqrt(cutneighsq[j][j]); + stencil_cutsq[i][j] = cutneighsq[j][j]; stencil_bin_type[i][j] = j; } else { - stencil_cut[i][j] = sqrt(cutneighsq[i][j]); + stencil_cutsq[i][j] = cutneighsq[i][j]; stencil_bin_type[i][j] = j; } } @@ -89,7 +89,7 @@ void NStencilFullMulti23d::create() bin_type = stencil_bin_type[itype][jtype]; - cutsq = stencil_cut[itype][jtype]; + cutsq = stencil_cutsq[itype][jtype]; for (k = -sz; k <= sz; k++) for (j = -sy; j <= sy; j++) diff --git a/src/nstencil_half_multi2_2d.cpp b/src/nstencil_half_multi2_2d.cpp index 2a84fc0e34..7ea058e70b 100644 --- a/src/nstencil_half_multi2_2d.cpp +++ b/src/nstencil_half_multi2_2d.cpp @@ -38,7 +38,7 @@ void NStencilHalfMulti22d::set_stencil_properties() stencil_half[i][i] = 1; stencil_skip[i][i] = 0; stencil_bin_type[i][i] = i; - stencil_cut[i][i] = sqrt(cutneighsq[i][i]); + stencil_cutsq[i][i] = cutneighsq[i][i]; } // Cross types: use full stencil, looking one way through hierarchy @@ -52,7 +52,7 @@ void NStencilHalfMulti22d::set_stencil_properties() if(cutneighsq[i][i] > cutneighsq[j][j]) continue; stencil_skip[i][j] = 0; - stencil_cut[i][j] = sqrt(cutneighsq[i][j]); + stencil_cutsq[i][j] = cutneighsq[i][j]; if(cutneighsq[i][i] == cutneighsq[j][j]){ stencil_half[i][j] = 1; @@ -90,7 +90,7 @@ void NStencilHalfMulti22d::create() bin_type = stencil_bin_type[itype][jtype]; - cutsq = stencil_cut[itype][jtype]; + cutsq = stencil_cutsq[itype][jtype]; if (stencil_half[itype][jtype]) { for (j = 0; j <= sy; j++) diff --git a/src/nstencil_half_multi2_2d_tri.cpp b/src/nstencil_half_multi2_2d_tri.cpp index f91e0f6524..fb974877af 100755 --- a/src/nstencil_half_multi2_2d_tri.cpp +++ b/src/nstencil_half_multi2_2d_tri.cpp @@ -38,7 +38,7 @@ void NStencilHalfMulti22dTri::set_stencil_properties() stencil_half[i][i] = 1; stencil_skip[i][i] = 0; stencil_bin_type[i][i] = i; - stencil_cut[i][i] = sqrt(cutneighsq[i][i]); + stencil_cutsq[i][i] = cutneighsq[i][i]; } // Cross types: use full stencil, looking one way through hierarchy @@ -52,7 +52,7 @@ void NStencilHalfMulti22dTri::set_stencil_properties() if(cutneighsq[i][i] > cutneighsq[j][j]) continue; stencil_skip[i][j] = 0; - stencil_cut[i][j] = sqrt(cutneighsq[i][j]); + stencil_cutsq[i][j] = cutneighsq[i][j]; if(cutneighsq[i][i] == cutneighsq[j][j]){ stencil_half[i][j] = 1; @@ -90,7 +90,7 @@ void NStencilHalfMulti22dTri::create() bin_type = stencil_bin_type[itype][jtype]; - cutsq = stencil_cut[itype][jtype]; + cutsq = stencil_cutsq[itype][jtype]; if (stencil_half[itype][jtype]) { for (j = 0; j <= sy; j++) diff --git a/src/nstencil_half_multi2_3d.cpp b/src/nstencil_half_multi2_3d.cpp index fb6b5d8cd9..92cdc4e5e6 100644 --- a/src/nstencil_half_multi2_3d.cpp +++ b/src/nstencil_half_multi2_3d.cpp @@ -38,7 +38,7 @@ void NStencilHalfMulti23d::set_stencil_properties() stencil_half[i][i] = 1; stencil_skip[i][i] = 0; stencil_bin_type[i][i] = i; - stencil_cut[i][i] = sqrt(cutneighsq[i][i]); + stencil_cutsq[i][i] = cutneighsq[i][i]; } // Cross types: use full stencil, looking one way through hierarchy @@ -52,7 +52,7 @@ void NStencilHalfMulti23d::set_stencil_properties() if(cutneighsq[i][i] > cutneighsq[j][j]) continue; stencil_skip[i][j] = 0; - stencil_cut[i][j] = sqrt(cutneighsq[i][j]); + stencil_cutsq[i][j] = cutneighsq[i][j]; if(cutneighsq[i][i] == cutneighsq[j][j]){ stencil_half[i][j] = 1; @@ -92,7 +92,7 @@ void NStencilHalfMulti23d::create() bin_type = stencil_bin_type[itype][jtype]; - cutsq = stencil_cut[itype][jtype]; + cutsq = stencil_cutsq[itype][jtype]; if (stencil_half[itype][jtype]) { for (k = 0; k <= sz; k++) diff --git a/src/nstencil_half_multi2_3d_tri.cpp b/src/nstencil_half_multi2_3d_tri.cpp index 013688081e..d114635113 100755 --- a/src/nstencil_half_multi2_3d_tri.cpp +++ b/src/nstencil_half_multi2_3d_tri.cpp @@ -38,7 +38,7 @@ void NStencilHalfMulti23dTri::set_stencil_properties() stencil_half[i][i] = 1; stencil_skip[i][i] = 0; stencil_bin_type[i][i] = i; - stencil_cut[i][i] = sqrt(cutneighsq[i][i]); + stencil_cutsq[i][i] = cutneighsq[i][i]; } // Cross types: use full stencil, looking one way through hierarchy @@ -52,7 +52,7 @@ void NStencilHalfMulti23dTri::set_stencil_properties() if(cutneighsq[i][i] > cutneighsq[j][j]) continue; stencil_skip[i][j] = 0; - stencil_cut[i][j] = sqrt(cutneighsq[i][j]); + stencil_cutsq[i][j] = cutneighsq[i][j]; if(cutneighsq[i][i] == cutneighsq[j][j]){ stencil_half[i][j] = 1; @@ -92,7 +92,7 @@ void NStencilHalfMulti23dTri::create() bin_type = stencil_bin_type[itype][jtype]; - cutsq = stencil_cut[itype][jtype]; + cutsq = stencil_cutsq[itype][jtype]; if (stencil_half[itype][jtype]) { for (k = 0; k <= sz; k++)