ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Adding custom grouping option

Browse Source
This commit is contained in:
Joel Clemmer
2020-12-26 11:03:29 -07:00
parent b421c3d676
commit 2458eaf4f9
30 changed files with 599 additions and 551 deletions
Download Patch File Download Diff File Expand all files Collapse all files

54
src/nstencil_half_multi_3d.cpp
View File

@ -30,26 +30,26 @@ NStencilHalfMulti3d::NStencilHalfMulti3d(LAMMPS *lmp) :
void NStencilHalfMulti3d::set_stencil_properties()
{
int n = atom->ntypes;
int n = n_multi_groups;
int i, j;
// Cross types: use full stencil, looking one way through hierarchy
// Cross groups: use full stencil, looking one way through hierarchy
// smaller -> larger => use full stencil in larger bin
// larger -> smaller => no nstencil required
// If cut offs are same, use half stencil
for (i = 1; i <= n; i++) {
for (j = 1; j <= n; j++) {
if(cutneighsq[i][i] > cutneighsq[j][j]) continue;
for (i = 0; i < n; i++) {
for (j = 0; j < n; j++) {
if(cutmultisq[i][i] > cutmultisq[j][j]) continue;
flag_skip_multi[i][j] = 0;
if(cutneighsq[i][i] == cutneighsq[j][j]){
if(cutmultisq[i][i] == cutmultisq[j][j]){
flag_half_multi[i][j] = 1;
bin_type_multi[i][j] = i;
bin_group_multi[i][j] = i;
} else {
flag_half_multi[i][j] = 0;
bin_type_multi[i][j] = j;
bin_group_multi[i][j] = j;
}
}
}
@ -61,48 +61,48 @@ void NStencilHalfMulti3d::set_stencil_properties()
void NStencilHalfMulti3d::create()
{
int itype, jtype, bin_type, i, j, k, ns;
int n = atom->ntypes;
int igroup, jgroup, bin_group, i, j, k, ns;
int n = n_multi_groups;
double cutsq;
for (itype = 1; itype <= n; itype++) {
for (jtype = 1; jtype <= n; jtype++) {
if (flag_skip_multi[itype][jtype]) continue;
for (igroup = 0; igroup < n; igroup++) {
for (jgroup = 0; jgroup < n; jgroup++) {
if (flag_skip_multi[igroup][jgroup]) continue;
ns = 0;
sx = stencil_sx_multi[itype][jtype];
sy = stencil_sy_multi[itype][jtype];
sz = stencil_sz_multi[itype][jtype];
sx = stencil_sx_multi[igroup][jgroup];
sy = stencil_sy_multi[igroup][jgroup];
sz = stencil_sz_multi[igroup][jgroup];
mbinx = stencil_mbinx_multi[itype][jtype];
mbiny = stencil_mbiny_multi[itype][jtype];
mbinz = stencil_mbinz_multi[itype][jtype];
mbinx = stencil_mbinx_multi[igroup][jgroup];
mbiny = stencil_mbiny_multi[igroup][jgroup];
mbinz = stencil_mbinz_multi[igroup][jgroup];
bin_type = bin_type_multi[itype][jtype];
bin_group = bin_group_multi[igroup][jgroup];
cutsq = cutneighsq[itype][jtype];
cutsq = cutmultisq[igroup][jgroup];
if (flag_half_multi[itype][jtype]) {
if (flag_half_multi[igroup][jgroup]) {
for (k = 0; k <= sz; k++)
for (j = -sy; j <= sy; j++)
for (i = -sx; i <= sx; i++)
if (k > 0 || j > 0 || (j == 0 && i > 0)) {
if (bin_distance_multi(i,j,k,bin_type) < cutsq)
stencil_multi[itype][jtype][ns++] =
if (bin_distance_multi(i,j,k,bin_group) < cutsq)
stencil_multi[igroup][jgroup][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_multi(i,j,k,bin_type) < cutsq)
stencil_multi[itype][jtype][ns++] =
if (bin_distance_multi(i,j,k,bin_group) < cutsq)
stencil_multi[igroup][jgroup][ns++] =
k*mbiny*mbinx + j*mbinx + i;
}
nstencil_multi[itype][jtype] = ns;
nstencil_multi[igroup][jgroup] = ns;
}
}
}