From 1c52ff15c37df375d8b91b1f1b7c81aefed481da Mon Sep 17 00:00:00 2001 From: Joel Clemmer Date: Sat, 19 Dec 2020 17:39:20 -0700 Subject: [PATCH] Renaming multi nstencils to multi/old --- src/nstencil.cpp | 232 +++++++++--------- src/nstencil.h | 60 +++-- ..._2d.cpp => nstencil_full_multi_old_2d.cpp} | 12 +- src/nstencil_full_multi_old_2d.h | 43 ++++ ..._3d.cpp => nstencil_full_multi_old_3d.cpp} | 12 +- src/nstencil_full_multi_old_3d.h | 43 ++++ src/nstencil_half_multi_3d.h | 42 ---- src/nstencil_half_multi_3d_tri.h | 42 ---- ..._2d.cpp => nstencil_half_multi_old_2d.cpp} | 14 +- ..._2d_tri.h => nstencil_half_multi_old_2d.h} | 14 +- ...cpp => nstencil_half_multi_old_2d_tri.cpp} | 14 +- ..._2d.h => nstencil_half_multi_old_2d_tri.h} | 14 +- ..._3d.cpp => nstencil_half_multi_old_3d.cpp} | 14 +- ...ulti_2d.h => nstencil_half_multi_old_3d.h} | 15 +- ...cpp => nstencil_half_multi_old_3d_tri.cpp} | 14 +- ..._3d.h => nstencil_half_multi_old_3d_tri.h} | 15 +- 16 files changed, 298 insertions(+), 302 deletions(-) rename src/{nstencil_full_multi_2d.cpp => nstencil_full_multi_old_2d.cpp} (83%) create mode 100644 src/nstencil_full_multi_old_2d.h rename src/{nstencil_full_multi_3d.cpp => nstencil_full_multi_old_3d.cpp} (84%) create mode 100644 src/nstencil_full_multi_old_3d.h delete mode 100644 src/nstencil_half_multi_3d.h delete mode 100644 src/nstencil_half_multi_3d_tri.h rename src/{nstencil_half_multi_2d.cpp => nstencil_half_multi_old_2d.cpp} (84%) rename src/{nstencil_half_multi_2d_tri.h => nstencil_half_multi_old_2d.h} (71%) rename src/{nstencil_half_multi_2d_tri.cpp => nstencil_half_multi_old_2d_tri.cpp} (82%) rename src/{nstencil_half_multi_2d.h => nstencil_half_multi_old_2d_tri.h} (69%) rename src/{nstencil_half_multi_3d.cpp => nstencil_half_multi_old_3d.cpp} (84%) rename src/{nstencil_full_multi_2d.h => nstencil_half_multi_old_3d.h} (71%) rename src/{nstencil_half_multi_3d_tri.cpp => nstencil_half_multi_old_3d_tri.cpp} (83%) rename src/{nstencil_full_multi_3d.h => nstencil_half_multi_old_3d_tri.h} (69%) diff --git a/src/nstencil.cpp b/src/nstencil.cpp index 6fece15dcd..42ddbaff30 100644 --- a/src/nstencil.cpp +++ b/src/nstencil.cpp @@ -46,12 +46,12 @@ using namespace LAMMPS_NS; in 2d is all bins in y-plane of self and above, but not below stencil includes self no versions that allow ghost on (no callers need it?) - for multi: + for multi/old: create one stencil for each atom type stencil follows same rules for half/full, newton on/off, triclinic cutoff is not cutneighmaxsq, but max cutoff for that atom type no versions that allow ghost on (any need for it?) - for multi2: + for multi: create one stencil for each itype-jtype pairing the full/half stencil label refers to the same-type stencil a half list with newton on has a half same-type stencil @@ -68,16 +68,16 @@ NStencil::NStencil(LAMMPS *lmp) : Pointers(lmp) last_stencil = -1; xyzflag = 0; - maxstencil = maxstencil_multi = 0; + maxstencil = maxstencil_multi_old = 0; stencil = nullptr; stencilxyz = nullptr; - nstencil_multi = nullptr; - stencil_multi = nullptr; - distsq_multi = nullptr; + nstencil_multi_old = nullptr; + stencil_multi_old = nullptr; + distsq_multi_old = nullptr; - nstencil_multi2 = nullptr; - stencil_multi2 = nullptr; - maxstencil_multi2 = nullptr; + nstencil_multi = nullptr; + stencil_multi = nullptr; + maxstencil_multi = nullptr; stencil_half = nullptr; stencil_skip = nullptr; @@ -93,46 +93,46 @@ NStencil::~NStencil() memory->destroy(stencil); memory->destroy(stencilxyz); - if (stencil_multi) { + if (stencil_multi_old) { int n = atom->ntypes; for (int i = 1; i <= n; i++) { - memory->destroy(stencil_multi[i]); - memory->destroy(distsq_multi[i]); + memory->destroy(stencil_multi_old[i]); + memory->destroy(distsq_multi_old[i]); } - delete [] nstencil_multi; - delete [] stencil_multi; - delete [] distsq_multi; + delete [] nstencil_multi_old; + delete [] stencil_multi_old; + delete [] distsq_multi_old; } - if (stencil_multi2) { + if (stencil_multi) { int n = atom->ntypes; - memory->destroy(nstencil_multi2); + memory->destroy(nstencil_multi); for (int i = 1; i <= n; i++) { for (int j = 0; j <= n; j++) { if (! stencil_skip[i][j]) - memory->destroy(stencil_multi2[i][j]); + memory->destroy(stencil_multi[i][j]); } - delete [] stencil_multi2[i]; + delete [] stencil_multi[i]; } - delete [] stencil_multi2; - memory->destroy(maxstencil_multi2); + delete [] stencil_multi; + memory->destroy(maxstencil_multi); memory->destroy(stencil_half); memory->destroy(stencil_skip); memory->destroy(stencil_bin_type); - memory->destroy(stencil_sx_multi2); - memory->destroy(stencil_sy_multi2); - memory->destroy(stencil_sz_multi2); + memory->destroy(stencil_sx_multi); + memory->destroy(stencil_sy_multi); + memory->destroy(stencil_sz_multi); - memory->destroy(stencil_mbinx_multi2); - memory->destroy(stencil_mbiny_multi2); - memory->destroy(stencil_mbinz_multi2); + memory->destroy(stencil_mbinx_multi); + memory->destroy(stencil_mbiny_multi); + memory->destroy(stencil_mbinz_multi); - memory->destroy(stencil_binsizex_multi2); - memory->destroy(stencil_binsizey_multi2); - memory->destroy(stencil_binsizez_multi2); + memory->destroy(stencil_binsizex_multi); + memory->destroy(stencil_binsizey_multi); + memory->destroy(stencil_binsizez_multi); } } @@ -183,20 +183,20 @@ void NStencil::copy_bin_info() } /* ---------------------------------------------------------------------- - copy needed info for multi2 from NBin class to this stencil class + copy needed info for multi from NBin class to this stencil class ------------------------------------------------------------------------- */ -void NStencil::copy_bin_info_multi2() +void NStencil::copy_bin_info_multi() { - mbinx_multi2 = nb->mbinx_multi2; - mbiny_multi2 = nb->mbiny_multi2; - mbinz_multi2 = nb->mbinz_multi2; - binsizex_multi2 = nb->binsizex_multi2; - binsizey_multi2 = nb->binsizey_multi2; - binsizez_multi2 = nb->binsizez_multi2; - bininvx_multi2 = nb->bininvx_multi2; - bininvy_multi2 = nb->bininvy_multi2; - bininvz_multi2 = nb->bininvz_multi2; + mbinx_multi = nb->mbinx_multi; + mbiny_multi = nb->mbiny_multi; + mbinz_multi = nb->mbinz_multi; + binsizex_multi = nb->binsizex_multi; + binsizey_multi = nb->binsizey_multi; + binsizez_multi = nb->binsizez_multi; + bininvx_multi = nb->bininvx_multi; + bininvy_multi = nb->bininvy_multi; + bininvz_multi = nb->bininvz_multi; } /* ---------------------------------------------------------------------- @@ -207,7 +207,7 @@ void NStencil::copy_bin_info_multi2() void NStencil::create_setup() { - if (neighstyle != Neighbor::MULTI2){ + if (neighstyle != Neighbor::MULTI){ if (nb) copy_bin_info(); last_stencil = update->ntimestep; @@ -242,25 +242,25 @@ void NStencil::create_setup() } else { int i; int n = atom->ntypes; - if (maxstencil_multi == 0) { - nstencil_multi = new int[n+1]; - stencil_multi = new int*[n+1]; - distsq_multi = new double*[n+1]; + if (maxstencil_multi_old == 0) { + nstencil_multi_old = new int[n+1]; + stencil_multi_old = new int*[n+1]; + distsq_multi_old = new double*[n+1]; for (i = 1; i <= n; i++) { - nstencil_multi[i] = 0; - stencil_multi[i] = nullptr; - distsq_multi[i] = nullptr; + nstencil_multi_old[i] = 0; + stencil_multi_old[i] = nullptr; + distsq_multi_old[i] = nullptr; } } - if (smax > maxstencil_multi) { - maxstencil_multi = smax; + if (smax > maxstencil_multi_old) { + maxstencil_multi_old = smax; for (i = 1; i <= n; i++) { - memory->destroy(stencil_multi[i]); - memory->destroy(distsq_multi[i]); - memory->create(stencil_multi[i],maxstencil_multi, - "neighstencil:stencil_multi"); - memory->create(distsq_multi[i],maxstencil_multi, - "neighstencil:distsq_multi"); + memory->destroy(stencil_multi_old[i]); + memory->destroy(distsq_multi_old[i]); + memory->create(stencil_multi_old[i],maxstencil_multi_old, + "neighstencil:stencil_multi_old"); + memory->create(distsq_multi_old[i],maxstencil_multi_old, + "neighstencil:distsq_multi_old"); } } } @@ -269,7 +269,7 @@ void NStencil::create_setup() double stencil_range; int n = atom->ntypes; - if(nb) copy_bin_info_multi2(); + if(nb) copy_bin_info_multi(); // Allocate arrays to store stencil information memory->create(stencil_half, n+1, n+1, @@ -279,26 +279,26 @@ void NStencil::create_setup() memory->create(stencil_bin_type, n+1, n+1, "neighstencil:stencil_bin_type"); - memory->create(stencil_sx_multi2, n+1, n+1, - "neighstencil:stencil_sx_multi2"); - memory->create(stencil_sy_multi2, n+1, n+1, - "neighstencil:stencil_sy_multi2"); - memory->create(stencil_sz_multi2, n+1, n+1, - "neighstencil:stencil_sz_multi2"); + memory->create(stencil_sx_multi, n+1, n+1, + "neighstencil:stencil_sx_multi"); + memory->create(stencil_sy_multi, n+1, n+1, + "neighstencil:stencil_sy_multi"); + memory->create(stencil_sz_multi, n+1, n+1, + "neighstencil:stencil_sz_multi"); - memory->create(stencil_binsizex_multi2, n+1, n+1, - "neighstencil:stencil_binsizex_multi2"); - memory->create(stencil_binsizey_multi2, n+1, n+1, - "neighstencil:stencil_binsizey_multi2"); - memory->create(stencil_binsizez_multi2, n+1, n+1, - "neighstencil:stencil_binsizez_multi2"); + memory->create(stencil_binsizex_multi, n+1, n+1, + "neighstencil:stencil_binsizex_multi"); + memory->create(stencil_binsizey_multi, n+1, n+1, + "neighstencil:stencil_binsizey_multi"); + memory->create(stencil_binsizez_multi, n+1, n+1, + "neighstencil:stencil_binsizez_multi"); - memory->create(stencil_mbinx_multi2, n+1, n+1, - "neighstencil:stencil_mbinx_multi2"); - memory->create(stencil_mbiny_multi2, n+1, n+1, - "neighstencil:stencil_mbiny_multi2"); - memory->create(stencil_mbinz_multi2, n+1, n+1, - "neighstencil:stencil_mbinz_multi2"); + memory->create(stencil_mbinx_multi, n+1, n+1, + "neighstencil:stencil_mbinx_multi"); + memory->create(stencil_mbiny_multi, n+1, n+1, + "neighstencil:stencil_mbiny_multi"); + memory->create(stencil_mbinz_multi, n+1, n+1, + "neighstencil:stencil_mbinz_multi"); // Skip all stencils by default, initialize smax for (i = 1; i <= n; i++) { @@ -312,15 +312,15 @@ void NStencil::create_setup() // Allocate arrays to store stencils - if (!maxstencil_multi2) { - memory->create(maxstencil_multi2, n+1, n+1, "neighstencil::stencil_multi2"); - memory->create(nstencil_multi2, n+1, n+1, "neighstencil::nstencil_multi2"); - stencil_multi2 = new int**[n+1](); + if (!maxstencil_multi) { + memory->create(maxstencil_multi, n+1, n+1, "neighstencil::stencil_multi"); + memory->create(nstencil_multi, n+1, n+1, "neighstencil::nstencil_multi"); + stencil_multi = new int**[n+1](); for (i = 1; i <= n; ++i) { - stencil_multi2[i] = new int*[n+1](); + stencil_multi[i] = new int*[n+1](); for (j = 1; j <= n; ++j) { - maxstencil_multi2[i][j] = 0; - nstencil_multi2[i][j] = 0; + maxstencil_multi[i][j] = 0; + nstencil_multi[i][j] = 0; } } } @@ -334,34 +334,34 @@ void NStencil::create_setup() // Copy bin info for this particular pair of types bin_type = stencil_bin_type[i][j]; - stencil_binsizex_multi2[i][j] = binsizex_multi2[bin_type]; - stencil_binsizey_multi2[i][j] = binsizey_multi2[bin_type]; - stencil_binsizez_multi2[i][j] = binsizez_multi2[bin_type]; + stencil_binsizex_multi[i][j] = binsizex_multi[bin_type]; + stencil_binsizey_multi[i][j] = binsizey_multi[bin_type]; + stencil_binsizez_multi[i][j] = binsizez_multi[bin_type]; - stencil_mbinx_multi2[i][j] = mbinx_multi2[bin_type]; - stencil_mbiny_multi2[i][j] = mbiny_multi2[bin_type]; - stencil_mbinz_multi2[i][j] = mbinz_multi2[bin_type]; + stencil_mbinx_multi[i][j] = mbinx_multi[bin_type]; + stencil_mbiny_multi[i][j] = mbiny_multi[bin_type]; + stencil_mbinz_multi[i][j] = mbinz_multi[bin_type]; stencil_range = sqrt(cutneighsq[i][j]); - sx = static_cast (stencil_range*bininvx_multi2[bin_type]); - if (sx*binsizex_multi2[bin_type] < stencil_range) sx++; - sy = static_cast (stencil_range*bininvy_multi2[bin_type]); - if (sy*binsizey_multi2[bin_type] < stencil_range) sy++; - sz = static_cast (stencil_range*bininvz_multi2[bin_type]); - if (sz*binsizez_multi2[bin_type] < stencil_range) sz++; + sx = static_cast (stencil_range*bininvx_multi[bin_type]); + if (sx*binsizex_multi[bin_type] < stencil_range) sx++; + sy = static_cast (stencil_range*bininvy_multi[bin_type]); + if (sy*binsizey_multi[bin_type] < stencil_range) sy++; + sz = static_cast (stencil_range*bininvz_multi[bin_type]); + if (sz*binsizez_multi[bin_type] < stencil_range) sz++; - stencil_sx_multi2[i][j] = sx; - stencil_sy_multi2[i][j] = sy; - stencil_sz_multi2[i][j] = sz; + stencil_sx_multi[i][j] = sx; + stencil_sy_multi[i][j] = sy; + stencil_sz_multi[i][j] = sz; smax = ((2*sx+1) * (2*sy+1) * (2*sz+1)); - if (smax > maxstencil_multi2[i][j]) { - maxstencil_multi2[i][j] = smax; - memory->destroy(stencil_multi2[i][j]); - memory->create(stencil_multi2[i][j], smax, - "neighstencil::stencil_multi2"); + if (smax > maxstencil_multi[i][j]) { + maxstencil_multi[i][j] = smax; + memory->destroy(stencil_multi[i][j]); + memory->create(stencil_multi[i][j], smax, + "neighstencil::stencil_multi"); } } } @@ -396,21 +396,21 @@ double NStencil::bin_distance(int i, int j, int k) compute closest distance for a given atom type ------------------------------------------------------------------------- */ -double NStencil::bin_distance_multi2(int i, int j, int k, int type) +double NStencil::bin_distance_multi(int i, int j, int k, int type) { double delx,dely,delz; - if (i > 0) delx = (i-1)*binsizex_multi2[type]; + if (i > 0) delx = (i-1)*binsizex_multi[type]; else if (i == 0) delx = 0.0; - else delx = (i+1)*binsizex_multi2[type]; + else delx = (i+1)*binsizex_multi[type]; - if (j > 0) dely = (j-1)*binsizey_multi2[type]; + if (j > 0) dely = (j-1)*binsizey_multi[type]; else if (j == 0) dely = 0.0; - else dely = (j+1)*binsizey_multi2[type]; + else dely = (j+1)*binsizey_multi[type]; - if (k > 0) delz = (k-1)*binsizez_multi2[type]; + if (k > 0) delz = (k-1)*binsizez_multi[type]; else if (k == 0) delz = 0.0; - else delz = (k+1)*binsizez_multi2[type]; + else delz = (k+1)*binsizez_multi[type]; return (delx*delx + dely*dely + delz*delz); } @@ -423,16 +423,16 @@ double NStencil::memory_usage() if (neighstyle == Neighbor::BIN) { bytes += memory->usage(stencil,maxstencil); bytes += memory->usage(stencilxyz,maxstencil,3); + } else if (neighstyle == Neighbor::MULTI_OLD) { + bytes += atom->ntypes*maxstencil_multi_old * sizeof(int); + bytes += atom->ntypes*maxstencil_multi_old * sizeof(double); } else if (neighstyle == Neighbor::MULTI) { - bytes += atom->ntypes*maxstencil_multi * sizeof(int); - bytes += atom->ntypes*maxstencil_multi * sizeof(double); - } else if (neighstyle == Neighbor::MULTI2) { int n = atom->ntypes; 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); + bytes += maxstencil_multi[i][j] * sizeof(int); + bytes += maxstencil_multi[i][j] * sizeof(int); + bytes += maxstencil_multi[i][j] * sizeof(double); } } bytes += 2 * n * n * sizeof(bool); diff --git a/src/nstencil.h b/src/nstencil.h index 60e584b2a0..28c7fb0ec2 100644 --- a/src/nstencil.h +++ b/src/nstencil.h @@ -27,21 +27,17 @@ class NStencil : protected Pointers { int nstencil; // # of bins in stencil int *stencil; // list of bin offsets int **stencilxyz; // bin offsets in xyz dims - int *nstencil_multi; // # bins in each type-based multi stencil - int **stencil_multi; // list of bin offsets in each stencil - double **distsq_multi; // sq distances to bins in each stencil - int ** nstencil_multi2; // # bins bins in each itype-jtype multi2 stencil - int *** stencil_multi2; // list of bin offsets in each multi2 stencil - int ** maxstencil_multi2; // max stencil size for each multi2 stencil - - // Note distsq_multi is used in multi to quickly skip bins beyond interaction cutoff - // Not quite sure why bins are beyond this distance? Have to think - // Probably not needed for multi2 since bins are more efficiently chosen + int *nstencil_multi_old; // # bins in each type-based old multi stencil + int **stencil_multi_old; // list of bin offsets in each stencil + double **distsq_multi_old; // sq distances to bins in each stencil + int ** nstencil_multi; // # bins bins in each itype-jtype multi stencil + int *** stencil_multi; // list of bin offsets in each multi stencil + int ** maxstencil_multi; // max stencil size for each multi stencil int sx,sy,sz; // extent of stencil in each dim - int **stencil_sx_multi2; // analogs for each multi2 stencil - int **stencil_sy_multi2; - int **stencil_sz_multi2; + int **stencil_sx_multi; // analogs for each multi stencil + int **stencil_sy_multi; + int **stencil_sz_multi; double cutoff_custom; // cutoff set by requestor @@ -77,32 +73,32 @@ class NStencil : protected Pointers { double binsizex,binsizey,binsizez; double bininvx,bininvy,bininvz; - // data from NBin class for multi2 + // data from NBin class for multi - int *mbinx_multi2; - int *mbiny_multi2; - int *mbinz_multi2; - double *binsizex_multi2; - double *binsizey_multi2; - double *binsizez_multi2; - double *bininvx_multi2; - double *bininvy_multi2; - double *bininvz_multi2; + int *mbinx_multi; + int *mbiny_multi; + int *mbinz_multi; + double *binsizex_multi; + double *binsizey_multi; + double *binsizez_multi; + double *bininvx_multi; + double *bininvy_multi; + double *bininvz_multi; // Stored bin information for each stencil - int **stencil_mbinx_multi2; - int **stencil_mbiny_multi2; - int **stencil_mbinz_multi2; - double **stencil_binsizex_multi2; - double **stencil_binsizey_multi2; - double **stencil_binsizez_multi2; + int **stencil_mbinx_multi; + int **stencil_mbiny_multi; + int **stencil_mbinz_multi; + double **stencil_binsizex_multi; + double **stencil_binsizey_multi; + double **stencil_binsizez_multi; // data common to all NStencil variants int xyzflag; // 1 if stencilxyz is allocated int maxstencil; // max size of stencil - int maxstencil_multi; // max sizes of stencils + int maxstencil_multi_old; // max sizes of stencils int dimension; @@ -113,8 +109,8 @@ class NStencil : protected Pointers { // methods for multi2 NStencil - double bin_distance_multi2(int, int, int, int); // distance between bin corners for different types - void copy_bin_info_multi2(); // copy mult2 info from NBin class + 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 virtual void set_stencil_properties(){} // determine which stencils to build and how }; diff --git a/src/nstencil_full_multi_2d.cpp b/src/nstencil_full_multi_old_2d.cpp similarity index 83% rename from src/nstencil_full_multi_2d.cpp rename to src/nstencil_full_multi_old_2d.cpp index b71ca5e55d..ec2dba322e 100644 --- a/src/nstencil_full_multi_2d.cpp +++ b/src/nstencil_full_multi_old_2d.cpp @@ -11,20 +11,20 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "nstencil_full_multi_2d.h" +#include "nstencil_full_multi_old_2d.h" #include "atom.h" using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -NStencilFullMulti2d::NStencilFullMulti2d(LAMMPS *lmp) : NStencil(lmp) {} +NStencilFullMultiOld2d::NStencilFullMultiOld2d(LAMMPS *lmp) : NStencil(lmp) {} /* ---------------------------------------------------------------------- create stencil based on bin geometry and cutoff ------------------------------------------------------------------------- */ -void NStencilFullMulti2d::create() +void NStencilFullMultiOld2d::create() { int i,j,n; double rsq,typesq; @@ -34,8 +34,8 @@ void NStencilFullMulti2d::create() int ntypes = atom->ntypes; for (int itype = 1; itype <= ntypes; itype++) { typesq = cuttypesq[itype]; - s = stencil_multi[itype]; - distsq = distsq_multi[itype]; + s = stencil_multi_old[itype]; + distsq = distsq_multi_old[itype]; n = 0; for (j = -sy; j <= sy; j++) for (i = -sx; i <= sx; i++) { @@ -45,6 +45,6 @@ void NStencilFullMulti2d::create() s[n++] = j*mbinx + i; } } - nstencil_multi[itype] = n; + nstencil_multi_old[itype] = n; } } diff --git a/src/nstencil_full_multi_old_2d.h b/src/nstencil_full_multi_old_2d.h new file mode 100644 index 0000000000..d75df8bce7 --- /dev/null +++ b/src/nstencil_full_multi_old_2d.h @@ -0,0 +1,43 @@ +/* -*- 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(full/multi/old/2d, + NStencilFullMultiOld2d, + NS_FULL | NS_MULTI_OLD | NS_2D | NS_ORTHO | NS_TRI) + +#else + +#ifndef LMP_NSTENCIL_FULL_MULTI_OLD_2D_H +#define LMP_NSTENCIL_FULL_MULTI_OLD_2D_H + +#include "nstencil.h" + +namespace LAMMPS_NS { + +class NStencilFullMultiOld2d : public NStencil { + public: + NStencilFullMultiOld2d(class LAMMPS *); + ~NStencilFullMultiOld2d() {} + void create(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +*/ diff --git a/src/nstencil_full_multi_3d.cpp b/src/nstencil_full_multi_old_3d.cpp similarity index 84% rename from src/nstencil_full_multi_3d.cpp rename to src/nstencil_full_multi_old_3d.cpp index 2c63476ae6..2bfd962261 100644 --- a/src/nstencil_full_multi_3d.cpp +++ b/src/nstencil_full_multi_old_3d.cpp @@ -11,20 +11,20 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "nstencil_full_multi_3d.h" +#include "nstencil_full_multi_old_3d.h" #include "atom.h" using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -NStencilFullMulti3d::NStencilFullMulti3d(LAMMPS *lmp) : NStencil(lmp) {} +NStencilFullMultiOld3d::NStencilFullMultiOld3d(LAMMPS *lmp) : NStencil(lmp) {} /* ---------------------------------------------------------------------- create stencil based on bin geometry and cutoff ------------------------------------------------------------------------- */ -void NStencilFullMulti3d::create() +void NStencilFullMultiOld3d::create() { int i,j,k,n; double rsq,typesq; @@ -34,8 +34,8 @@ void NStencilFullMulti3d::create() int ntypes = atom->ntypes; for (int itype = 1; itype <= ntypes; itype++) { typesq = cuttypesq[itype]; - s = stencil_multi[itype]; - distsq = distsq_multi[itype]; + s = stencil_multi_old[itype]; + distsq = distsq_multi_old[itype]; n = 0; for (k = -sz; k <= sz; k++) for (j = -sy; j <= sy; j++) @@ -46,6 +46,6 @@ void NStencilFullMulti3d::create() s[n++] = k*mbiny*mbinx + j*mbinx + i; } } - nstencil_multi[itype] = n; + nstencil_multi_old[itype] = n; } } diff --git a/src/nstencil_full_multi_old_3d.h b/src/nstencil_full_multi_old_3d.h new file mode 100644 index 0000000000..bcc6f551a0 --- /dev/null +++ b/src/nstencil_full_multi_old_3d.h @@ -0,0 +1,43 @@ +/* -*- 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(full/multi/old/3d, + NStencilFullMultiOld3d, + NS_FULL | NS_MULTI_OLD | NS_3D | NS_ORTHO | NS_TRI) + +#else + +#ifndef LMP_NSTENCIL_FULL_MULTI_OLD_3D_H +#define LMP_NSTENCIL_FULL_MULTI_OLD_3D_H + +#include "nstencil.h" + +namespace LAMMPS_NS { + +class NStencilFullMultiOld3d : public NStencil { + public: + NStencilFullMultiOld3d(class LAMMPS *); + ~NStencilFullMultiOld3d() {} + void create(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +*/ diff --git a/src/nstencil_half_multi_3d.h b/src/nstencil_half_multi_3d.h deleted file mode 100644 index 51cf9d5c29..0000000000 --- a/src/nstencil_half_multi_3d.h +++ /dev/null @@ -1,42 +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/multi/3d, - NStencilHalfMulti3d, NS_HALF | NS_MULTI | NS_3D | NS_ORTHO) - -#else - -#ifndef LMP_NSTENCIL_HALF_MULTI_3D_H -#define LMP_NSTENCIL_HALF_MULTI_3D_H - -#include "nstencil.h" - -namespace LAMMPS_NS { - -class NStencilHalfMulti3d : public NStencil { - public: - NStencilHalfMulti3d(class LAMMPS *); - ~NStencilHalfMulti3d() {} - void create(); -}; - -} - -#endif -#endif - -/* ERROR/WARNING messages: - -*/ diff --git a/src/nstencil_half_multi_3d_tri.h b/src/nstencil_half_multi_3d_tri.h deleted file mode 100644 index f33f65cfea..0000000000 --- a/src/nstencil_half_multi_3d_tri.h +++ /dev/null @@ -1,42 +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/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(); -}; - -} - -#endif -#endif - -/* ERROR/WARNING messages: - -*/ diff --git a/src/nstencil_half_multi_2d.cpp b/src/nstencil_half_multi_old_2d.cpp similarity index 84% rename from src/nstencil_half_multi_2d.cpp rename to src/nstencil_half_multi_old_2d.cpp index 6642c2decd..18efc14703 100644 --- a/src/nstencil_half_multi_2d.cpp +++ b/src/nstencil_half_multi_old_2d.cpp @@ -11,21 +11,21 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "nstencil_half_multi_2d.h" +#include "nstencil_half_multi_old_2d.h" #include "atom.h" using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -NStencilHalfMulti2d:: -NStencilHalfMulti2d(LAMMPS *lmp) : NStencil(lmp) {} +NStencilHalfMultiOld2d:: +NStencilHalfMultiOld2d(LAMMPS *lmp) : NStencil(lmp) {} /* ---------------------------------------------------------------------- create stencil based on bin geometry and cutoff ------------------------------------------------------------------------- */ -void NStencilHalfMulti2d::create() +void NStencilHalfMultiOld2d::create() { int i,j,n; double rsq,typesq; @@ -35,8 +35,8 @@ void NStencilHalfMulti2d::create() int ntypes = atom->ntypes; for (int itype = 1; itype <= ntypes; itype++) { typesq = cuttypesq[itype]; - s = stencil_multi[itype]; - distsq = distsq_multi[itype]; + s = stencil_multi_old[itype]; + distsq = distsq_multi_old[itype]; n = 0; for (j = 0; j <= sy; j++) for (i = -sx; i <= sx; i++) @@ -47,6 +47,6 @@ void NStencilHalfMulti2d::create() s[n++] = j*mbinx + i; } } - nstencil_multi[itype] = n; + nstencil_multi_old[itype] = n; } } diff --git a/src/nstencil_half_multi_2d_tri.h b/src/nstencil_half_multi_old_2d.h similarity index 71% rename from src/nstencil_half_multi_2d_tri.h rename to src/nstencil_half_multi_old_2d.h index 776c42e96b..ef9e127978 100644 --- a/src/nstencil_half_multi_2d_tri.h +++ b/src/nstencil_half_multi_old_2d.h @@ -13,22 +13,22 @@ #ifdef NSTENCIL_CLASS -NStencilStyle(half/multi/2d/tri, - NStencilHalfMulti2dTri, NS_HALF | NS_MULTI | NS_2D | NS_TRI) +NStencilStyle(half/multi/old/2d, + NStencilHalfMultiOld2d, NS_HALF | NS_MULTI_OLD | NS_2D | NS_ORTHO) #else -#ifndef LMP_NSTENCIL_HALF_MULTI_2D_TRI_H -#define LMP_NSTENCIL_HALF_MULTI_2D_TRI_H +#ifndef LMP_NSTENCIL_HALF_MULTI_OLD_2D_H +#define LMP_NSTENCIL_HALF_MULTI_OLD_2D_H #include "nstencil.h" namespace LAMMPS_NS { -class NStencilHalfMulti2dTri : public NStencil { +class NStencilHalfMultiOld2d : public NStencil { public: - NStencilHalfMulti2dTri(class LAMMPS *); - ~NStencilHalfMulti2dTri() {} + NStencilHalfMultiOld2d(class LAMMPS *); + ~NStencilHalfMultiOld2d() {} void create(); }; diff --git a/src/nstencil_half_multi_2d_tri.cpp b/src/nstencil_half_multi_old_2d_tri.cpp similarity index 82% rename from src/nstencil_half_multi_2d_tri.cpp rename to src/nstencil_half_multi_old_2d_tri.cpp index f9ed49404c..24056c2ada 100644 --- a/src/nstencil_half_multi_2d_tri.cpp +++ b/src/nstencil_half_multi_old_2d_tri.cpp @@ -11,21 +11,21 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "nstencil_half_multi_2d_tri.h" +#include "nstencil_half_multi_old_2d_tri.h" #include "atom.h" using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -NStencilHalfMulti2dTri:: -NStencilHalfMulti2dTri(LAMMPS *lmp) : NStencil(lmp) {} +NStencilHalfMultiOld2dTri:: +NStencilHalfMultiOld2dTri(LAMMPS *lmp) : NStencil(lmp) {} /* ---------------------------------------------------------------------- create stencil based on bin geometry and cutoff ------------------------------------------------------------------------- */ -void NStencilHalfMulti2dTri::create() +void NStencilHalfMultiOld2dTri::create() { int i,j,n; double rsq,typesq; @@ -35,8 +35,8 @@ void NStencilHalfMulti2dTri::create() int ntypes = atom->ntypes; for (int itype = 1; itype <= ntypes; itype++) { typesq = cuttypesq[itype]; - s = stencil_multi[itype]; - distsq = distsq_multi[itype]; + s = stencil_multi_old[itype]; + distsq = distsq_multi_old[itype]; n = 0; for (j = 0; j <= sy; j++) for (i = -sx; i <= sx; i++) { @@ -46,6 +46,6 @@ void NStencilHalfMulti2dTri::create() s[n++] = j*mbinx + i; } } - nstencil_multi[itype] = n; + nstencil_multi_old[itype] = n; } } diff --git a/src/nstencil_half_multi_2d.h b/src/nstencil_half_multi_old_2d_tri.h similarity index 69% rename from src/nstencil_half_multi_2d.h rename to src/nstencil_half_multi_old_2d_tri.h index 128d37a2e9..0c79ae8c96 100644 --- a/src/nstencil_half_multi_2d.h +++ b/src/nstencil_half_multi_old_2d_tri.h @@ -13,22 +13,22 @@ #ifdef NSTENCIL_CLASS -NStencilStyle(half/multi/2d, - NStencilHalfMulti2d, NS_HALF | NS_MULTI | NS_2D | NS_ORTHO) +NStencilStyle(half/multi/old/2d/tri, + NStencilHalfMultiOld2dTri, NS_HALF | NS_MULTI_OLD | NS_2D | NS_TRI) #else -#ifndef LMP_NSTENCIL_HALF_MULTI_2D_H -#define LMP_NSTENCIL_HALF_MULTI_2D_H +#ifndef LMP_NSTENCIL_HALF_MULTI_OLD_2D_TRI_H +#define LMP_NSTENCIL_HALF_MULTI_OLD_2D_TRI_H #include "nstencil.h" namespace LAMMPS_NS { -class NStencilHalfMulti2d : public NStencil { +class NStencilHalfMultiOld2dTri : public NStencil { public: - NStencilHalfMulti2d(class LAMMPS *); - ~NStencilHalfMulti2d() {} + NStencilHalfMultiOld2dTri(class LAMMPS *); + ~NStencilHalfMultiOld2dTri() {} void create(); }; diff --git a/src/nstencil_half_multi_3d.cpp b/src/nstencil_half_multi_old_3d.cpp similarity index 84% rename from src/nstencil_half_multi_3d.cpp rename to src/nstencil_half_multi_old_3d.cpp index 119398f960..ebdd09674d 100644 --- a/src/nstencil_half_multi_3d.cpp +++ b/src/nstencil_half_multi_old_3d.cpp @@ -11,21 +11,21 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "nstencil_half_multi_3d.h" +#include "nstencil_half_multi_old_3d.h" #include "atom.h" using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -NStencilHalfMulti3d:: -NStencilHalfMulti3d(LAMMPS *lmp) : NStencil(lmp) {} +NStencilHalfMultiOld3d:: +NStencilHalfMultiOld3d(LAMMPS *lmp) : NStencil(lmp) {} /* ---------------------------------------------------------------------- create stencil based on bin geometry and cutoff ------------------------------------------------------------------------- */ -void NStencilHalfMulti3d::create() +void NStencilHalfMultiOld3d::create() { int i,j,k,n; double rsq,typesq; @@ -35,8 +35,8 @@ void NStencilHalfMulti3d::create() int ntypes = atom->ntypes; for (int itype = 1; itype <= ntypes; itype++) { typesq = cuttypesq[itype]; - s = stencil_multi[itype]; - distsq = distsq_multi[itype]; + s = stencil_multi_old[itype]; + distsq = distsq_multi_old[itype]; n = 0; for (k = 0; k <= sz; k++) for (j = -sy; j <= sy; j++) @@ -48,6 +48,6 @@ void NStencilHalfMulti3d::create() s[n++] = k*mbiny*mbinx + j*mbinx + i; } } - nstencil_multi[itype] = n; + nstencil_multi_old[itype] = n; } } diff --git a/src/nstencil_full_multi_2d.h b/src/nstencil_half_multi_old_3d.h similarity index 71% rename from src/nstencil_full_multi_2d.h rename to src/nstencil_half_multi_old_3d.h index 2c28bb56bf..b37134b4cc 100644 --- a/src/nstencil_full_multi_2d.h +++ b/src/nstencil_half_multi_old_3d.h @@ -13,23 +13,22 @@ #ifdef NSTENCIL_CLASS -NStencilStyle(full/multi/2d, - NStencilFullMulti2d, - NS_FULL | NS_MULTI | NS_2D | NS_ORTHO | NS_TRI) +NStencilStyle(half/multi_old/3d, + NStencilHalfMultiOld3d, NS_HALF | NS_MULTI_OLD | NS_3D | NS_ORTHO) #else -#ifndef LMP_NSTENCIL_FULL_MULTI_2D_H -#define LMP_NSTENCIL_FULL_MULTI_2D_H +#ifndef LMP_NSTENCIL_HALF_MULTI_OLD_3D_H +#define LMP_NSTENCIL_HALF_MULTI_OLD_3D_H #include "nstencil.h" namespace LAMMPS_NS { -class NStencilFullMulti2d : public NStencil { +class NStencilHalfMultiOld3d : public NStencil { public: - NStencilFullMulti2d(class LAMMPS *); - ~NStencilFullMulti2d() {} + NStencilHalfMultiOld3d(class LAMMPS *); + ~NStencilHalfMultiOld3d() {} void create(); }; diff --git a/src/nstencil_half_multi_3d_tri.cpp b/src/nstencil_half_multi_old_3d_tri.cpp similarity index 83% rename from src/nstencil_half_multi_3d_tri.cpp rename to src/nstencil_half_multi_old_3d_tri.cpp index ca31a5a073..27dd320c6b 100644 --- a/src/nstencil_half_multi_3d_tri.cpp +++ b/src/nstencil_half_multi_old_3d_tri.cpp @@ -11,21 +11,21 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include "nstencil_half_multi_3d_tri.h" +#include "nstencil_half_multi_old_3d_tri.h" #include "atom.h" using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -NStencilHalfMulti3dTri:: -NStencilHalfMulti3dTri(LAMMPS *lmp) : NStencil(lmp) {} +NStencilHalfMultiOld3dTri:: +NStencilHalfMultiOld3dTri(LAMMPS *lmp) : NStencil(lmp) {} /* ---------------------------------------------------------------------- create stencil based on bin geometry and cutoff ------------------------------------------------------------------------- */ -void NStencilHalfMulti3dTri::create() +void NStencilHalfMultiOld3dTri::create() { int i,j,k,n; double rsq,typesq; @@ -35,8 +35,8 @@ void NStencilHalfMulti3dTri::create() int ntypes = atom->ntypes; for (int itype = 1; itype <= ntypes; itype++) { typesq = cuttypesq[itype]; - s = stencil_multi[itype]; - distsq = distsq_multi[itype]; + s = stencil_multi_old[itype]; + distsq = distsq_multi_old[itype]; n = 0; for (k = 0; k <= sz; k++) for (j = -sy; j <= sy; j++) @@ -47,6 +47,6 @@ void NStencilHalfMulti3dTri::create() s[n++] = k*mbiny*mbinx + j*mbinx + i; } } - nstencil_multi[itype] = n; + nstencil_multi_old[itype] = n; } } diff --git a/src/nstencil_full_multi_3d.h b/src/nstencil_half_multi_old_3d_tri.h similarity index 69% rename from src/nstencil_full_multi_3d.h rename to src/nstencil_half_multi_old_3d_tri.h index b2edfd8b0d..cbc98a8ba8 100644 --- a/src/nstencil_full_multi_3d.h +++ b/src/nstencil_half_multi_old_3d_tri.h @@ -13,23 +13,22 @@ #ifdef NSTENCIL_CLASS -NStencilStyle(full/multi/3d, - NStencilFullMulti3d, - NS_FULL | NS_MULTI | NS_3D | NS_ORTHO | NS_TRI) +NStencilStyle(half/multi/old/3d/tri, + NStencilHalfMultiOld3dTri, NS_HALF | NS_MULTI_OLD | NS_3D | NS_TRI) #else -#ifndef LMP_NSTENCIL_FULL_MULTI_3D_H -#define LMP_NSTENCIL_FULL_MULTI_3D_H +#ifndef LMP_NSTENCIL_HALF_MULTI_OLD_3D_TRI_H +#define LMP_NSTENCIL_HALF_MULTI_OLD_3D_TRI_H #include "nstencil.h" namespace LAMMPS_NS { -class NStencilFullMulti3d : public NStencil { +class NStencilHalfMultiOld3dTri : public NStencil { public: - NStencilFullMulti3d(class LAMMPS *); - ~NStencilFullMulti3d() {} + NStencilHalfMultiOld3dTri(class LAMMPS *); + ~NStencilHalfMultiOld3dTri() {} void create(); };