diff --git a/src/nstencil.h b/src/nstencil.h index 28c7fb0ec2..5bff8cbfac 100644 --- a/src/nstencil.h +++ b/src/nstencil.h @@ -41,7 +41,7 @@ class NStencil : protected Pointers { double cutoff_custom; // cutoff set by requestor - // Arrays to store options for multi2 itype-jtype stencils + // Arrays to store options for multi itype-jtype stencils 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 @@ -107,7 +107,7 @@ class NStencil : protected Pointers { void copy_bin_info(); // copy info from NBin class double bin_distance(int, int, int); // distance between bin corners - // methods for multi2 NStencil + // methods for multi NStencil double bin_distance_multi(int, int, int, int); // distance between bin corners for different types void copy_bin_info_multi(); // copy multi info from NBin class diff --git a/src/nstencil_full_multi2_2d.cpp b/src/nstencil_full_multi_2d.cpp similarity index 77% rename from src/nstencil_full_multi2_2d.cpp rename to src/nstencil_full_multi_2d.cpp index 658dba1c28..9712db7ac8 100644 --- a/src/nstencil_full_multi2_2d.cpp +++ b/src/nstencil_full_multi_2d.cpp @@ -11,7 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "nstencil_full_multi2_2d.h" +#include "nstencil_full_multi_2d.h" #include "neighbor.h" #include "neigh_list.h" #include "nbin.h" @@ -23,11 +23,11 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -NStencilFullMulti22d::NStencilFullMulti22d(LAMMPS *lmp) : NStencil(lmp) {} +NStencilFullMulti2d::NStencilFullMulti2d(LAMMPS *lmp) : NStencil(lmp) {} /* ---------------------------------------------------------------------- */ -void NStencilFullMulti22d::set_stencil_properties() +void NStencilFullMulti2d::set_stencil_properties() { int n = atom->ntypes; int i, j; @@ -47,7 +47,7 @@ void NStencilFullMulti22d::set_stencil_properties() create stencils based on bin geometry and cutoff ------------------------------------------------------------------------- */ -void NStencilFullMulti22d::create() +void NStencilFullMulti2d::create() { int itype, jtype, bin_type, i, j, k, ns; int n = atom->ntypes; @@ -60,11 +60,11 @@ void NStencilFullMulti22d::create() ns = 0; - sx = stencil_sx_multi2[itype][jtype]; - sy = stencil_sy_multi2[itype][jtype]; + sx = stencil_sx_multi[itype][jtype]; + sy = stencil_sy_multi[itype][jtype]; - mbinx = stencil_mbinx_multi2[itype][jtype]; - mbiny = stencil_mbiny_multi2[itype][jtype]; + mbinx = stencil_mbinx_multi[itype][jtype]; + mbiny = stencil_mbiny_multi[itype][jtype]; bin_type = stencil_bin_type[itype][jtype]; @@ -72,10 +72,10 @@ void NStencilFullMulti22d::create() for (j = -sy; j <= sy; j++) for (i = -sx; i <= sx; i++) - if (bin_distance_multi2(i,j,0,bin_type) < cutsq) - stencil_multi2[itype][jtype][ns++] = j*mbinx + i; + if (bin_distance_multi(i,j,0,bin_type) < cutsq) + stencil_multi[itype][jtype][ns++] = j*mbinx + i; - nstencil_multi2[itype][jtype] = ns; + nstencil_multi[itype][jtype] = ns; } } } diff --git a/src/nstencil_full_multi2_3d.h b/src/nstencil_full_multi_2d.h similarity index 73% rename from src/nstencil_full_multi2_3d.h rename to src/nstencil_full_multi_2d.h index fb6a19ec6f..9990716b3a 100644 --- a/src/nstencil_full_multi2_3d.h +++ b/src/nstencil_full_multi_2d.h @@ -13,22 +13,22 @@ #ifdef NSTENCIL_CLASS -NStencilStyle(full/multi2/3d, - NStencilFullMulti23d, NS_FULL | NS_MULTI2 | NS_3D | NS_ORTHO | NS_TRI) +NStencilStyle(full/multi/2d, + NStencilFullMulti2d, NS_FULL | NS_MULTI | NS_2D | NS_ORTHO | NS_TRI) #else -#ifndef LMP_NSTENCIL_FULL_MULTI2_3D_H -#define LMP_NSTENCIL_FULL_MULTI2_3D_H +#ifndef LMP_NSTENCIL_FULL_MULTI_2D_H +#define LMP_NSTENCIL_FULL_MULTI_2D_H #include "nstencil.h" namespace LAMMPS_NS { -class NStencilFullMulti23d : public NStencil { +class NStencilFullMulti2d : public NStencil { public: - NStencilFullMulti23d(class LAMMPS *); - ~NStencilFullMulti23d(){} + NStencilFullMulti2d(class LAMMPS *); + ~NStencilFullMulti2d() {} void create(); protected: diff --git a/src/nstencil_full_multi2_3d.cpp b/src/nstencil_full_multi_3d.cpp similarity index 75% rename from src/nstencil_full_multi2_3d.cpp rename to src/nstencil_full_multi_3d.cpp index 7bbe5208f2..b3f8db53b7 100644 --- a/src/nstencil_full_multi2_3d.cpp +++ b/src/nstencil_full_multi_3d.cpp @@ -11,7 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "nstencil_full_multi2_3d.h" +#include "nstencil_full_multi_3d.h" #include "neighbor.h" #include "neigh_list.h" #include "nbin.h" @@ -23,11 +23,11 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -NStencilFullMulti23d::NStencilFullMulti23d(LAMMPS *lmp) : NStencil(lmp) {} +NStencilFullMulti3d::NStencilFullMulti3d(LAMMPS *lmp) : NStencil(lmp) {} /* ---------------------------------------------------------------------- */ -void NStencilFullMulti23d::set_stencil_properties() +void NStencilFullMulti3d::set_stencil_properties() { int n = atom->ntypes; int i, j; @@ -48,7 +48,7 @@ void NStencilFullMulti23d::set_stencil_properties() create stencils based on bin geometry and cutoff ------------------------------------------------------------------------- */ -void NStencilFullMulti23d::create() +void NStencilFullMulti3d::create() { int itype, jtype, bin_type, i, j, k, ns; int n = atom->ntypes; @@ -61,13 +61,13 @@ void NStencilFullMulti23d::create() ns = 0; - sx = stencil_sx_multi2[itype][jtype]; - sy = stencil_sy_multi2[itype][jtype]; - sz = stencil_sz_multi2[itype][jtype]; + sx = stencil_sx_multi[itype][jtype]; + sy = stencil_sy_multi[itype][jtype]; + sz = stencil_sz_multi[itype][jtype]; - mbinx = stencil_mbinx_multi2[itype][jtype]; - mbiny = stencil_mbiny_multi2[itype][jtype]; - mbinz = stencil_mbinz_multi2[itype][jtype]; + mbinx = stencil_mbinx_multi[itype][jtype]; + mbiny = stencil_mbiny_multi[itype][jtype]; + mbinz = stencil_mbinz_multi[itype][jtype]; bin_type = stencil_bin_type[itype][jtype]; @@ -76,11 +76,11 @@ void NStencilFullMulti23d::create() for (k = -sz; k <= sz; k++) for (j = -sy; j <= sy; j++) for (i = -sx; i <= sx; i++) - if (bin_distance_multi2(i,j,k,bin_type) < cutsq) - stencil_multi2[itype][jtype][ns++] = + if (bin_distance_multi(i,j,k,bin_type) < cutsq) + stencil_multi[itype][jtype][ns++] = k*mbiny*mbinx + j*mbinx + i; - nstencil_multi2[itype][jtype] = ns; + nstencil_multi[itype][jtype] = ns; } } } diff --git a/src/nstencil_half_multi2_2d.h b/src/nstencil_full_multi_3d.h similarity index 73% rename from src/nstencil_half_multi2_2d.h rename to src/nstencil_full_multi_3d.h index 8e79fd0541..ed3401b2bd 100644 --- a/src/nstencil_half_multi2_2d.h +++ b/src/nstencil_full_multi_3d.h @@ -13,22 +13,22 @@ #ifdef NSTENCIL_CLASS -NStencilStyle(half/multi2/2d, - NStencilHalfMulti22d, NS_HALF | NS_MULTI2 | NS_2D | NS_ORTHO) +NStencilStyle(full/multi/3d, + NStencilFullMulti3d, NS_FULL | NS_MULTI | NS_3D | NS_ORTHO | NS_TRI) #else -#ifndef LMP_NSTENCIL_HALF_MULTI2_2D_H -#define LMP_NSTENCIL_HALF_MULTI2_2D_H +#ifndef LMP_NSTENCIL_FULL_MULTI_3D_H +#define LMP_NSTENCIL_FULL_MULTI_3D_H #include "nstencil.h" namespace LAMMPS_NS { -class NStencilHalfMulti22d : public NStencil { +class NStencilFullMulti3d : public NStencil { public: - NStencilHalfMulti22d(class LAMMPS *); - ~NStencilHalfMulti22d() {} + NStencilFullMulti3d(class LAMMPS *); + ~NStencilFullMulti3d(){} void create(); protected: diff --git a/src/nstencil_half_multi2_2d_tri.h b/src/nstencil_half_multi2_2d_tri.h deleted file mode 100755 index 4072c6d31b..0000000000 --- a/src/nstencil_half_multi2_2d_tri.h +++ /dev/null @@ -1,45 +0,0 @@ -/* -*- c++ -*- ---------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#ifdef NSTENCIL_CLASS - -NStencilStyle(half/multi2/2d/tri, - NStencilHalfMulti22dTri, NS_HALF | NS_MULTI2 | NS_2D | NS_TRI) - -#else - -#ifndef LMP_NSTENCIL_HALF_MULTI2_2D_TRI_H -#define LMP_NSTENCIL_HALF_MULTI2_2D_TRI_H - -#include "nstencil.h" - -namespace LAMMPS_NS { - -class NStencilHalfMulti22dTri : public NStencil { - public: - NStencilHalfMulti22dTri(class LAMMPS *); - ~NStencilHalfMulti22dTri() {} - void create(); - - protected: - void set_stencil_properties(); -}; - -} - -#endif -#endif - -/* ERROR/WARNING messages: - -*/ diff --git a/src/nstencil_half_multi2_3d_tri.h b/src/nstencil_half_multi2_3d_tri.h deleted file mode 100755 index de449ce1d8..0000000000 --- a/src/nstencil_half_multi2_3d_tri.h +++ /dev/null @@ -1,45 +0,0 @@ -/* -*- c++ -*- ---------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#ifdef NSTENCIL_CLASS - -NStencilStyle(half/multi2/3d/tri, - NStencilHalfMulti23dTri, NS_HALF | NS_MULTI2 | NS_3D | NS_TRI) - -#else - -#ifndef LMP_NSTENCIL_HALF_MULTI2_3D_TRI_H -#define LMP_NSTENCIL_HALF_MULTI2_3D_TRI_H - -#include "nstencil.h" - -namespace LAMMPS_NS { - -class NStencilHalfMulti23dTri : public NStencil { - public: - NStencilHalfMulti23dTri(class LAMMPS *); - ~NStencilHalfMulti23dTri() {} - void create(); - - protected: - void set_stencil_properties(); -}; - -} - -#endif -#endif - -/* ERROR/WARNING messages: - -*/ diff --git a/src/nstencil_half_multi2_2d.cpp b/src/nstencil_half_multi_2d.cpp similarity index 78% rename from src/nstencil_half_multi2_2d.cpp rename to src/nstencil_half_multi_2d.cpp index f240d87b54..0b320394b7 100644 --- a/src/nstencil_half_multi2_2d.cpp +++ b/src/nstencil_half_multi_2d.cpp @@ -11,7 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "nstencil_half_multi2_2d.h" +#include "nstencil_half_multi_2d.h" #include "neighbor.h" #include "neigh_list.h" #include "nbin.h" @@ -23,12 +23,12 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -NStencilHalfMulti22d::NStencilHalfMulti22d(LAMMPS *lmp) : +NStencilHalfMulti2d::NStencilHalfMulti2d(LAMMPS *lmp) : NStencil(lmp) {} /* ---------------------------------------------------------------------- */ -void NStencilHalfMulti22d::set_stencil_properties() +void NStencilHalfMulti2d::set_stencil_properties() { int n = atom->ntypes; int i, j; @@ -59,7 +59,7 @@ void NStencilHalfMulti22d::set_stencil_properties() create stencils based on bin geometry and cutoff ------------------------------------------------------------------------- */ -void NStencilHalfMulti22d::create() +void NStencilHalfMulti2d::create() { int itype, jtype, bin_type, i, j, ns; int n = atom->ntypes; @@ -72,11 +72,11 @@ void NStencilHalfMulti22d::create() ns = 0; - sx = stencil_sx_multi2[itype][jtype]; - sy = stencil_sy_multi2[itype][jtype]; + sx = stencil_sx_multi[itype][jtype]; + sy = stencil_sy_multi[itype][jtype]; - mbinx = stencil_mbinx_multi2[itype][jtype]; - mbiny = stencil_mbiny_multi2[itype][jtype]; + mbinx = stencil_mbinx_multi[itype][jtype]; + mbiny = stencil_mbiny_multi[itype][jtype]; bin_type = stencil_bin_type[itype][jtype]; @@ -86,17 +86,17 @@ void NStencilHalfMulti22d::create() for (j = 0; j <= sy; j++) for (i = -sx; i <= sx; i++) if (j > 0 || (j == 0 && i > 0)) { - if (bin_distance_multi2(i,j,0,bin_type) < cutsq) - stencil_multi2[itype][jtype][ns++] = j*mbinx + i; + if (bin_distance_multi(i,j,0,bin_type) < cutsq) + stencil_multi[itype][jtype][ns++] = j*mbinx + i; } } else { for (j = -sy; j <= sy; j++) for (i = -sx; i <= sx; i++) - if (bin_distance_multi2(i,j,0,bin_type) < cutsq) - stencil_multi2[itype][jtype][ns++] = j*mbinx + i; + if (bin_distance_multi(i,j,0,bin_type) < cutsq) + stencil_multi[itype][jtype][ns++] = j*mbinx + i; } - nstencil_multi2[itype][jtype] = ns; + nstencil_multi[itype][jtype] = ns; } } } diff --git a/src/nstencil_half_multi2_3d.h b/src/nstencil_half_multi_2d.h similarity index 73% rename from src/nstencil_half_multi2_3d.h rename to src/nstencil_half_multi_2d.h index 6a0d8f90a2..2c18bb7b07 100644 --- a/src/nstencil_half_multi2_3d.h +++ b/src/nstencil_half_multi_2d.h @@ -13,22 +13,22 @@ #ifdef NSTENCIL_CLASS -NStencilStyle(half/multi2/3d, - NStencilHalfMulti23d, NS_HALF | NS_MULTI2 | NS_3D | NS_ORTHO) +NStencilStyle(half/multi/2d, + NStencilHalfMulti2d, NS_HALF | NS_MULTI | NS_2D | NS_ORTHO) #else -#ifndef LMP_NSTENCIL_HALF_MULTI2_3D_H -#define LMP_NSTENCIL_HALF_MULTI2_3D_H +#ifndef LMP_NSTENCIL_HALF_MULTI_2D_H +#define LMP_NSTENCIL_HALF_MULTI_2D_H #include "nstencil.h" namespace LAMMPS_NS { -class NStencilHalfMulti23d : public NStencil { +class NStencilHalfMulti2d : public NStencil { public: - NStencilHalfMulti23d(class LAMMPS *); - ~NStencilHalfMulti23d() {} + NStencilHalfMulti2d(class LAMMPS *); + ~NStencilHalfMulti2d() {} void create(); protected: diff --git a/src/nstencil_half_multi2_2d_tri.cpp b/src/nstencil_half_multi_2d_tri.cpp similarity index 78% rename from src/nstencil_half_multi2_2d_tri.cpp rename to src/nstencil_half_multi_2d_tri.cpp index 7143378305..95b0b483c5 100755 --- a/src/nstencil_half_multi2_2d_tri.cpp +++ b/src/nstencil_half_multi_2d_tri.cpp @@ -11,7 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "nstencil_half_multi2_2d_tri.h" +#include "nstencil_half_multi_2d_tri.h" #include "neighbor.h" #include "neigh_list.h" #include "nbin.h" @@ -23,12 +23,12 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -NStencilHalfMulti22dTri::NStencilHalfMulti22dTri(LAMMPS *lmp) : +NStencilHalfMulti2dTri::NStencilHalfMulti2dTri(LAMMPS *lmp) : NStencil(lmp) {} /* ---------------------------------------------------------------------- */ -void NStencilHalfMulti22dTri::set_stencil_properties() +void NStencilHalfMulti2dTri::set_stencil_properties() { int n = atom->ntypes; int i, j; @@ -59,7 +59,7 @@ void NStencilHalfMulti22dTri::set_stencil_properties() create stencils based on bin geometry and cutoff ------------------------------------------------------------------------- */ -void NStencilHalfMulti22dTri::create() +void NStencilHalfMulti2dTri::create() { int itype, jtype, bin_type, i, j, ns; int n = atom->ntypes; @@ -72,11 +72,11 @@ void NStencilHalfMulti22dTri::create() ns = 0; - sx = stencil_sx_multi2[itype][jtype]; - sy = stencil_sy_multi2[itype][jtype]; + sx = stencil_sx_multi[itype][jtype]; + sy = stencil_sy_multi[itype][jtype]; - mbinx = stencil_mbinx_multi2[itype][jtype]; - mbiny = stencil_mbiny_multi2[itype][jtype]; + mbinx = stencil_mbinx_multi[itype][jtype]; + mbiny = stencil_mbiny_multi[itype][jtype]; bin_type = stencil_bin_type[itype][jtype]; @@ -85,16 +85,16 @@ void NStencilHalfMulti22dTri::create() if (stencil_half[itype][jtype]) { for (j = 0; j <= sy; j++) for (i = -sx; i <= sx; i++) - if (bin_distance_multi2(i,j,0,bin_type) < cutsq) - stencil_multi2[itype][jtype][ns++] = j*mbinx + i; + if (bin_distance_multi(i,j,0,bin_type) < cutsq) + stencil_multi[itype][jtype][ns++] = j*mbinx + i; } else { for (j = -sy; j <= sy; j++) for (i = -sx; i <= sx; i++) - if (bin_distance_multi2(i,j,0,bin_type) < cutsq) - stencil_multi2[itype][jtype][ns++] = j*mbinx + i; + if (bin_distance_multi(i,j,0,bin_type) < cutsq) + stencil_multi[itype][jtype][ns++] = j*mbinx + i; } - nstencil_multi2[itype][jtype] = ns; + nstencil_multi[itype][jtype] = ns; } } } diff --git a/src/nstencil_half_multi_2d_tri.h b/src/nstencil_half_multi_2d_tri.h new file mode 100755 index 0000000000..3cd49caa9d --- /dev/null +++ b/src/nstencil_half_multi_2d_tri.h @@ -0,0 +1,45 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef NSTENCIL_CLASS + +NStencilStyle(half/multi/2d/tri, + NStencilHalfMulti2dTri, NS_HALF | NS_MULTI | NS_2D | NS_TRI) + +#else + +#ifndef LMP_NSTENCIL_HALF_MULTI_2D_TRI_H +#define LMP_NSTENCIL_HALF_MULTI_2D_TRI_H + +#include "nstencil.h" + +namespace LAMMPS_NS { + +class NStencilHalfMulti2dTri : public NStencil { + public: + NStencilHalfMulti2dTri(class LAMMPS *); + ~NStencilHalfMulti2dTri() {} + void create(); + + protected: + void set_stencil_properties(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +*/ diff --git a/src/nstencil_half_multi2_3d.cpp b/src/nstencil_half_multi_3d.cpp similarity index 78% rename from src/nstencil_half_multi2_3d.cpp rename to src/nstencil_half_multi_3d.cpp index 83ecb24cba..1f94fb16cd 100644 --- a/src/nstencil_half_multi2_3d.cpp +++ b/src/nstencil_half_multi_3d.cpp @@ -11,7 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "nstencil_half_multi2_3d.h" +#include "nstencil_half_multi_3d.h" #include "neighbor.h" #include "neigh_list.h" #include "nbin.h" @@ -23,12 +23,12 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -NStencilHalfMulti23d::NStencilHalfMulti23d(LAMMPS *lmp) : +NStencilHalfMulti3d::NStencilHalfMulti3d(LAMMPS *lmp) : NStencil(lmp) {} /* ---------------------------------------------------------------------- */ -void NStencilHalfMulti23d::set_stencil_properties() +void NStencilHalfMulti3d::set_stencil_properties() { int n = atom->ntypes; int i, j; @@ -59,7 +59,7 @@ void NStencilHalfMulti23d::set_stencil_properties() create stencils based on bin geometry and cutoff ------------------------------------------------------------------------- */ -void NStencilHalfMulti23d::create() +void NStencilHalfMulti3d::create() { int itype, jtype, bin_type, i, j, k, ns; int n = atom->ntypes; @@ -72,13 +72,13 @@ void NStencilHalfMulti23d::create() ns = 0; - sx = stencil_sx_multi2[itype][jtype]; - sy = stencil_sy_multi2[itype][jtype]; - sz = stencil_sz_multi2[itype][jtype]; + sx = stencil_sx_multi[itype][jtype]; + sy = stencil_sy_multi[itype][jtype]; + sz = stencil_sz_multi[itype][jtype]; - mbinx = stencil_mbinx_multi2[itype][jtype]; - mbiny = stencil_mbiny_multi2[itype][jtype]; - mbinz = stencil_mbinz_multi2[itype][jtype]; + mbinx = stencil_mbinx_multi[itype][jtype]; + mbiny = stencil_mbiny_multi[itype][jtype]; + mbinz = stencil_mbinz_multi[itype][jtype]; bin_type = stencil_bin_type[itype][jtype]; @@ -89,20 +89,20 @@ void NStencilHalfMulti23d::create() for (j = -sy; j <= sy; j++) for (i = -sx; i <= sx; i++) if (k > 0 || j > 0 || (j == 0 && i > 0)) { - if (bin_distance_multi2(i,j,k,bin_type) < cutsq) - stencil_multi2[itype][jtype][ns++] = + if (bin_distance_multi(i,j,k,bin_type) < cutsq) + stencil_multi[itype][jtype][ns++] = k*mbiny*mbinx + j*mbinx + i; } } else { for (k = -sz; k <= sz; k++) for (j = -sy; j <= sy; j++) for (i = -sx; i <= sx; i++) - if (bin_distance_multi2(i,j,k,bin_type) < cutsq) - stencil_multi2[itype][jtype][ns++] = + if (bin_distance_multi(i,j,k,bin_type) < cutsq) + stencil_multi[itype][jtype][ns++] = k*mbiny*mbinx + j*mbinx + i; } - nstencil_multi2[itype][jtype] = ns; + nstencil_multi[itype][jtype] = ns; } } } diff --git a/src/nstencil_full_multi2_2d.h b/src/nstencil_half_multi_3d.h similarity index 73% rename from src/nstencil_full_multi2_2d.h rename to src/nstencil_half_multi_3d.h index 46e12db039..a020192243 100644 --- a/src/nstencil_full_multi2_2d.h +++ b/src/nstencil_half_multi_3d.h @@ -13,22 +13,22 @@ #ifdef NSTENCIL_CLASS -NStencilStyle(full/multi2/2d, - NStencilFullMulti22d, NS_FULL | NS_MULTI2 | NS_2D | NS_ORTHO | NS_TRI) +NStencilStyle(half/multi/3d, + NStencilHalfMulti3d, NS_HALF | NS_MULTI | NS_3D | NS_ORTHO) #else -#ifndef LMP_NSTENCIL_FULL_MULTI2_2D_H -#define LMP_NSTENCIL_FULL_MULTI2_2D_H +#ifndef LMP_NSTENCIL_HALF_MULTI_3D_H +#define LMP_NSTENCIL_HALF_MULTI_3D_H #include "nstencil.h" namespace LAMMPS_NS { -class NStencilFullMulti22d : public NStencil { +class NStencilHalfMulti3d : public NStencil { public: - NStencilFullMulti22d(class LAMMPS *); - ~NStencilFullMulti22d() {} + NStencilHalfMulti3d(class LAMMPS *); + ~NStencilHalfMulti3d() {} void create(); protected: diff --git a/src/nstencil_half_multi2_3d_tri.cpp b/src/nstencil_half_multi_3d_tri.cpp similarity index 77% rename from src/nstencil_half_multi2_3d_tri.cpp rename to src/nstencil_half_multi_3d_tri.cpp index 33915d4741..30e59e92e8 100755 --- a/src/nstencil_half_multi2_3d_tri.cpp +++ b/src/nstencil_half_multi_3d_tri.cpp @@ -11,7 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "nstencil_half_multi2_3d_tri.h" +#include "nstencil_half_multi_3d_tri.h" #include "neighbor.h" #include "neigh_list.h" #include "nbin.h" @@ -23,12 +23,12 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -NStencilHalfMulti23dTri::NStencilHalfMulti23dTri(LAMMPS *lmp) : +NStencilHalfMulti3dTri::NStencilHalfMulti3dTri(LAMMPS *lmp) : NStencil(lmp) {} /* ---------------------------------------------------------------------- */ -void NStencilHalfMulti23dTri::set_stencil_properties() +void NStencilHalfMulti3dTri::set_stencil_properties() { int n = atom->ntypes; int i, j; @@ -59,7 +59,7 @@ void NStencilHalfMulti23dTri::set_stencil_properties() create stencils based on bin geometry and cutoff ------------------------------------------------------------------------- */ -void NStencilHalfMulti23dTri::create() +void NStencilHalfMulti3dTri::create() { int itype, jtype, bin_type, i, j, k, ns; int n = atom->ntypes; @@ -72,13 +72,13 @@ void NStencilHalfMulti23dTri::create() ns = 0; - sx = stencil_sx_multi2[itype][jtype]; - sy = stencil_sy_multi2[itype][jtype]; - sz = stencil_sz_multi2[itype][jtype]; + sx = stencil_sx_multi[itype][jtype]; + sy = stencil_sy_multi[itype][jtype]; + sz = stencil_sz_multi[itype][jtype]; - mbinx = stencil_mbinx_multi2[itype][jtype]; - mbiny = stencil_mbiny_multi2[itype][jtype]; - mbinz = stencil_mbinz_multi2[itype][jtype]; + mbinx = stencil_mbinx_multi[itype][jtype]; + mbiny = stencil_mbiny_multi[itype][jtype]; + mbinz = stencil_mbinz_multi[itype][jtype]; bin_type = stencil_bin_type[itype][jtype]; @@ -88,19 +88,19 @@ void NStencilHalfMulti23dTri::create() for (k = 0; k <= sz; k++) for (j = -sy; j <= sy; j++) for (i = -sx; i <= sx; i++) - if (bin_distance_multi2(i,j,k,bin_type) < cutsq) - stencil_multi2[itype][jtype][ns++] = + if (bin_distance_multi(i,j,k,bin_type) < cutsq) + stencil_multi[itype][jtype][ns++] = k*mbiny*mbinx + j*mbinx + i; } else { for (k = -sz; k <= sz; k++) for (j = -sy; j <= sy; j++) for (i = -sx; i <= sx; i++) - if (bin_distance_multi2(i,j,k,bin_type) < cutsq) - stencil_multi2[itype][jtype][ns++] = + if (bin_distance_multi(i,j,k,bin_type) < cutsq) + stencil_multi[itype][jtype][ns++] = k*mbiny*mbinx + j*mbinx + i; } - nstencil_multi2[itype][jtype] = ns; + nstencil_multi[itype][jtype] = ns; } } } diff --git a/src/nstencil_half_multi_3d_tri.h b/src/nstencil_half_multi_3d_tri.h new file mode 100755 index 0000000000..eb76e6fb2c --- /dev/null +++ b/src/nstencil_half_multi_3d_tri.h @@ -0,0 +1,45 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef NSTENCIL_CLASS + +NStencilStyle(half/multi/3d/tri, + NStencilHalfMulti3dTri, NS_HALF | NS_MULTI | NS_3D | NS_TRI) + +#else + +#ifndef LMP_NSTENCIL_HALF_MULTI_3D_TRI_H +#define LMP_NSTENCIL_HALF_MULTI_3D_TRI_H + +#include "nstencil.h" + +namespace LAMMPS_NS { + +class NStencilHalfMulti3dTri : public NStencil { + public: + NStencilHalfMulti3dTri(class LAMMPS *); + ~NStencilHalfMulti3dTri() {} + void create(); + + protected: + void set_stencil_properties(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +*/