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Misc comments, typos, and cleanups

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This commit is contained in:
Joel Clemmer
2021-01-12 23:04:14 -07:00
parent d5f34f6296
commit a25c77e512
18 changed files with 285 additions and 476 deletions
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29
src/nstencil.cpp
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@ -55,7 +55,7 @@ using namespace LAMMPS_NS;
create one stencil for each igroup-jgroup pairing
the full/half stencil label refers to the same-group stencil
a half list with newton on has a half same-group stencil
a full list or half list with newton of has a full same-group stencil
a full list or half list with newton off has a full same-group stencil
cross group stencils are always full to allow small-to-large lookups
for orthogonal boxes, a half stencil includes bins to the "upper right" of central bin
for triclinic, a half stencil includes bins in the z (3D) or y (2D) plane of self and above
@ -76,7 +76,7 @@ NStencil::NStencil(LAMMPS *lmp) : Pointers(lmp)
distsq_multi_old = nullptr;
nstencil_multi = nullptr;
stencil_multi = nullptr;
stencil_multi = nullptr;
maxstencil_multi = nullptr;
flag_half_multi = nullptr;
@ -230,7 +230,7 @@ void NStencil::create_setup()
int smax = (2*sx+1) * (2*sy+1) * (2*sz+1);
// reallocate stencil structs if necessary
// for BIN and MULTI styles
// for BIN and MULTI_OLD styles
if (neighstyle == Neighbor::BIN) {
if (smax > maxstencil) {
@ -315,9 +315,8 @@ void NStencil::create_setup()
set_stencil_properties();
// Allocate arrays to store stencils
if (!maxstencil_multi) {
memory->create(maxstencil_multi, n, n, "neighstencil::stencil_multi");
memory->create(maxstencil_multi, n, n, "neighstencil::maxstencil_multi");
memory->create(nstencil_multi, n, n, "neighstencil::nstencil_multi");
stencil_multi = new int**[n]();
for (i = 0; i < n; ++i) {
@ -325,6 +324,7 @@ void NStencil::create_setup()
for (j = 0; j < n; ++j) {
maxstencil_multi[i][j] = 0;
nstencil_multi[i][j] = 0;
stencil_multi[i][j] = nullptr;
}
}
}
@ -400,21 +400,21 @@ double NStencil::bin_distance(int i, int j, int k)
compute closest distance for a given atom grouping
------------------------------------------------------------------------- */
double NStencil::bin_distance_multi(int i, int j, int k, int group)
double NStencil::bin_distance_multi(int i, int j, int k, int ig)
{
double delx,dely,delz;
if (i > 0) delx = (i-1)*binsizex_multi[group];
if (i > 0) delx = (i-1)*binsizex_multi[ig];
else if (i == 0) delx = 0.0;
else delx = (i+1)*binsizex_multi[group];
else delx = (i+1)*binsizex_multi[ig];
if (j > 0) dely = (j-1)*binsizey_multi[group];
if (j > 0) dely = (j-1)*binsizey_multi[ig];
else if (j == 0) dely = 0.0;
else dely = (j+1)*binsizey_multi[group];
else dely = (j+1)*binsizey_multi[ig];
if (k > 0) delz = (k-1)*binsizez_multi[group];
if (k > 0) delz = (k-1)*binsizez_multi[ig];
else if (k == 0) delz = 0.0;
else delz = (k+1)*binsizez_multi[group];
else delz = (k+1)*binsizez_multi[ig];
return (delx*delx + dely*dely + delz*delz);
}
@ -435,13 +435,8 @@ double NStencil::memory_usage()
for (int i = 0; i < n; i++) {
for (int j = 0; j < n; j++) {
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);
bytes += 6 * n * n * sizeof(int);
bytes += 4 * n * n * sizeof(double);
}
return bytes;
}