diff --git a/src/nbin_standard.cpp b/src/nbin_standard.cpp index e63c8dcd56..07dfd3a6cb 100644 --- a/src/nbin_standard.cpp +++ b/src/nbin_standard.cpp @@ -19,6 +19,7 @@ #include "comm.h" #include "update.h" #include "error.h" +#include "memory.h" using namespace LAMMPS_NS; diff --git a/src/npair_half_multi2_newtoff.cpp b/src/npair_half_multi2_newtoff.cpp index 83a8054247..b44f2bcc62 100755 --- a/src/npair_half_multi2_newtoff.cpp +++ b/src/npair_half_multi2_newtoff.cpp @@ -87,7 +87,7 @@ void NPairHalfMulti2Newtoff::build(NeighList *list) // stores own/own pairs only once // stores own/ghost pairs on both procs - ibin = nb->atom2bin_type[itype][i]; + ibin = atom2bin_multi2[itype][i]; for (ktype = 1; ktype <= atom->ntypes; ktype++) { if (itype == ktype) { kbin = ibin; @@ -100,7 +100,7 @@ void NPairHalfMulti2Newtoff::build(NeighList *list) ns = nstencil_multi2[itype][ktype]; for (k = 0; k < ns; k++) { js = binhead_multi2[ktype][kbin + s[k]]; - for (j = js; j >=0; j = nb->bins_multi2[ktype][j]) { + for (j = js; j >=0; j = bins_multi2[ktype][j]) { if (j <= i) continue; jtype = type[j]; diff --git a/src/npair_half_size_multi2_newton.cpp b/src/npair_half_size_multi2_newton.cpp index 3b89c259ec..a1832f6a49 100755 --- a/src/npair_half_size_multi2_newton.cpp +++ b/src/npair_half_size_multi2_newton.cpp @@ -72,7 +72,7 @@ void NPairHalfSizeMulti2Newton::build(NeighList *list) // if j is owned atom, store by virtue of being ahead of i in list // if j is ghost, store if x[j] "above and to right of" x[i] - ibin = nb->atom2bin_multi2[itype][i]; + ibin = atom2bin_multi2[itype][i]; for (ktype = 1; ktype <= atom->ntypes; ktype++) { diff --git a/src/nstencil.cpp b/src/nstencil.cpp index bcde1024b3..033d79e279 100644 --- a/src/nstencil.cpp +++ b/src/nstencil.cpp @@ -182,15 +182,15 @@ void NStencil::copy_bin_info() void NStencil::copy_bin_info_multi2(int type) { - mbinx = nb->mbinx2[type]; - mbiny = nb->mbiny2[type]; - mbinz = nb->mbinz2[type]; - binsizex = nb->binsizex2[type]; - binsizey = nb->binsizey2[type]; - binsizez = nb->binsizez2[type]; - bininvx = nb->bininvx2[type]; - bininvy = nb->bininvy2[type]; - bininvz = nb->bininvz2[type]; + mbinx = nb->mbinx_multi2[type]; + mbiny = nb->mbiny_multi2[type]; + mbinz = nb->mbinz_multi2[type]; + binsizex = nb->binsizex_multi2[type]; + binsizey = nb->binsizey_multi2[type]; + binsizez = nb->binsizez_multi2[type]; + bininvx = nb->bininvx_multi2[type]; + bininvy = nb->bininvy_multi2[type]; + bininvz = nb->bininvz_multi2[type]; } /* ---------------------------------------------------------------------- @@ -284,8 +284,8 @@ void NStencil::create_setup() memory->create(binsizez_multi2, n+1, n+1, "neighstencil:binsizez_multi2"); - memory->create(mbinx_multi2, n+1, n+1,"neighstencil:mbinx_multi2"); - memory->create(mbiney_multi2, n+1, n+1, "neighstencil:mbiny_multi2"); + memory->create(mbinx_multi2, n+1, n+1, "neighstencil:mbinx_multi2"); + memory->create(mbiny_multi2, n+1, n+1, "neighstencil:mbiny_multi2"); memory->create(mbinz_multi2, n+1, n+1, "neighstencil:mbinz_multi2"); // Skip all stencils by default, initialize smax @@ -321,7 +321,7 @@ void NStencil::create_setup() // Copy bin info for this particular pair of types bin_type = stencil_bin_type[i][j]; - copy_bin_info_bytype(bin_type); + copy_bin_info_multi2(bin_type); binsizex_multi2[i][j] = binsizex; binsizey_multi2[i][j] = binsizey; @@ -393,8 +393,8 @@ double NStencil::memory_usage() bytes += atom->ntypes*maxstencil_multi * sizeof(double); } else if (neighstyle == Neighbor::MULTI2) { int n = atom->ntypes; - for (i = 1; i <= n; ++i) { - for (j = 1; j <= n; ++j) { + for (int i = 1; i <= n; i++) { + for (int j = 1; j <= n; j++) { bytes += maxstencil_multi2[i][j] * sizeof(int); bytes += maxstencil_multi2[i][j] * sizeof(int); bytes += maxstencil_multi2[i][j] * sizeof(double); diff --git a/src/nstencil.h b/src/nstencil.h index 158ced07d2..5f010cb377 100644 --- a/src/nstencil.h +++ b/src/nstencil.h @@ -102,8 +102,8 @@ class NStencil : protected Pointers { // methods for multi/tiered NStencil - void copy_bin_info_multi2(int); // copy mult/tiered info from NBin class - void set_stencil_properties(); // determine which stencils to build and how + void copy_bin_info_multi2(int); // copy mult/tiered info from NBin class + virtual void set_stencil_properties(){} // determine which stencils to build and how }; } diff --git a/src/nstencil_full_multi2_2d.cpp b/src/nstencil_full_multi2_2d.cpp index f62cddb0b5..ba503fd5f5 100644 --- a/src/nstencil_full_multi2_2d.cpp +++ b/src/nstencil_full_multi2_2d.cpp @@ -89,7 +89,7 @@ void NStencilFullMulti22d::create() for (j = -sy; j <= sy; j++) for (i = -sx; i <= sx; i++) if (bin_distance(i,j,0) < cutsq) - stencil_type[itype][jtype][ns++] = j*mbinx + i; + stencil_multi2[itype][jtype][ns++] = j*mbinx + i; nstencil_multi2[itype][jtype] = ns; } diff --git a/src/nstencil_full_multi2_2d.h b/src/nstencil_full_multi2_2d.h index b9f46056c5..46e12db039 100644 --- a/src/nstencil_full_multi2_2d.h +++ b/src/nstencil_full_multi2_2d.h @@ -28,7 +28,7 @@ namespace LAMMPS_NS { class NStencilFullMulti22d : public NStencil { public: NStencilFullMulti22d(class LAMMPS *); - ~NStencilFullMulti22d(); + ~NStencilFullMulti22d() {} void create(); protected: diff --git a/src/nstencil_full_multi2_3d.h b/src/nstencil_full_multi2_3d.h index 102471f2c7..fb6a19ec6f 100644 --- a/src/nstencil_full_multi2_3d.h +++ b/src/nstencil_full_multi2_3d.h @@ -28,7 +28,7 @@ namespace LAMMPS_NS { class NStencilFullMulti23d : public NStencil { public: NStencilFullMulti23d(class LAMMPS *); - ~NStencilFullMulti23d(); + ~NStencilFullMulti23d(){} void create(); protected: diff --git a/src/nstencil_half_multi2_2d.h b/src/nstencil_half_multi2_2d.h index ba3a471833..8e79fd0541 100644 --- a/src/nstencil_half_multi2_2d.h +++ b/src/nstencil_half_multi2_2d.h @@ -28,7 +28,7 @@ namespace LAMMPS_NS { class NStencilHalfMulti22d : public NStencil { public: NStencilHalfMulti22d(class LAMMPS *); - ~NStencilHalfMulti22d(); + ~NStencilHalfMulti22d() {} void create(); protected: diff --git a/src/nstencil_half_multi2_2d_tri.h b/src/nstencil_half_multi2_2d_tri.h index 1d25e56776..4072c6d31b 100755 --- a/src/nstencil_half_multi2_2d_tri.h +++ b/src/nstencil_half_multi2_2d_tri.h @@ -28,7 +28,7 @@ namespace LAMMPS_NS { class NStencilHalfMulti22dTri : public NStencil { public: NStencilHalfMulti22dTri(class LAMMPS *); - ~NStencilHalfMulti22dTri(); + ~NStencilHalfMulti22dTri() {} void create(); protected: diff --git a/src/nstencil_half_multi2_3d.cpp b/src/nstencil_half_multi2_3d.cpp index 02a65bd3a1..a129d6b53b 100644 --- a/src/nstencil_half_multi2_3d.cpp +++ b/src/nstencil_half_multi2_3d.cpp @@ -98,7 +98,7 @@ void NStencilHalfMulti23d::create() for (i = -sx; i <= sx; i++) if (k > 0 || j > 0 || (j == 0 && i > 0)) { if (bin_distance(i,j,k) < cutsq) - stencil_type[itype][jtype][ns++] = + stencil_multi2[itype][jtype][ns++] = k*mbiny*mbinx + j*mbinx + i; } } else { @@ -106,7 +106,7 @@ void NStencilHalfMulti23d::create() for (j = -sy; j <= sy; j++) for (i = -sx; i <= sx; i++) if (bin_distance(i,j,k) < cutsq) - stencil_type[itype][jtype][ns++] = + stencil_multi2[itype][jtype][ns++] = k*mbiny*mbinx + j*mbinx + i; } diff --git a/src/nstencil_half_multi2_3d.h b/src/nstencil_half_multi2_3d.h index 9cae8269cb..6a0d8f90a2 100644 --- a/src/nstencil_half_multi2_3d.h +++ b/src/nstencil_half_multi2_3d.h @@ -28,7 +28,7 @@ namespace LAMMPS_NS { class NStencilHalfMulti23d : public NStencil { public: NStencilHalfMulti23d(class LAMMPS *); - ~NStencilHalfMulti23d(); + ~NStencilHalfMulti23d() {} void create(); protected: diff --git a/src/nstencil_half_multi2_3d_tri.h b/src/nstencil_half_multi2_3d_tri.h index f4b37ebebe..de449ce1d8 100755 --- a/src/nstencil_half_multi2_3d_tri.h +++ b/src/nstencil_half_multi2_3d_tri.h @@ -28,7 +28,7 @@ namespace LAMMPS_NS { class NStencilHalfMulti23dTri : public NStencil { public: NStencilHalfMulti23dTri(class LAMMPS *); - ~NStencilHalfMulti23dTri(); + ~NStencilHalfMulti23dTri() {} void create(); protected: