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triclinic compatibility

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This commit is contained in:
Adrian-Diaz
2020-08-03 20:16:20 -04:00
parent 851a22802e
commit 0db1c66b03
2 changed files with 115 additions and 11 deletions
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40
src/comm_tiled.cpp
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@ -113,11 +113,6 @@ void CommTiled::init()
int bufextra_old = bufextra;
init_exchange();
if (bufextra > bufextra_old) grow_send(maxsend+bufextra,2);
// temporary restrictions
if (triclinic)
error->all(FLERR,"Cannot yet use comm_style tiled with triclinic box");
}
/* ----------------------------------------------------------------------
@ -132,15 +127,23 @@ void CommTiled::setup()
// domain properties used in setup method and methods it calls
dimension = domain->dimension;
prd = domain->prd;
boxlo = domain->boxlo;
boxhi = domain->boxhi;
sublo = domain->sublo;
subhi = domain->subhi;
int *periodicity = domain->periodicity;
int ntypes = atom->ntypes;
if (triclinic == 0) {
prd = domain->prd;
boxlo = domain->boxlo;
boxhi = domain->boxhi;
sublo = domain->sublo;
subhi = domain->subhi;
} else {
prd = domain->prd_lamda;
boxlo = domain->boxlo_lamda;
boxhi = domain->boxhi_lamda;
sublo = domain->sublo_lamda;
subhi = domain->subhi_lamda;
}
// set function pointers
if (layout != Comm::LAYOUT_TILED) {
@ -189,6 +192,13 @@ void CommTiled::setup()
cutghost[1] = cut * length1;
length2 = h_inv[2];
cutghost[2] = cut * length2;
if (mode == Comm::MULTI){
for (i = 1; i <= ntypes; i++) {
cutghostmulti[i][0] *= length0;
cutghostmulti[i][1] *= length1;
cutghostmulti[i][2] *= length2;
}
}
}
if ((periodicity[0] && cutghost[0] > prd[0]) ||
@ -347,6 +357,10 @@ void CommTiled::setup()
pbc_flag[iswap][i] = 1;
if (idir == 0) pbc[iswap][i][idim] = 1;
else pbc[iswap][i][idim] = -1;
if (triclinic) {
if (idim == 1) pbc[iswap][i][5] = pbc[iswap][i][idim];
if (idim == 2) pbc[iswap][i][4] = pbc[iswap][i][3] = pbc[iswap][i][idim];
}
sbox[0] = MAX(oboxlo[0],lo2[0]);
sbox[1] = MAX(oboxlo[1],lo2[1]);
sbox[2] = MAX(oboxlo[2],lo2[2]);
@ -397,6 +411,10 @@ void CommTiled::setup()
pbc_flag[iswap][i] = 1;
if (idir == 0) pbc[iswap][i][idim] = 1;
else pbc[iswap][i][idim] = -1;
if (triclinic) {
if (idim == 1) pbc[iswap][i][5] = pbc[iswap][i][idim];
if (idim == 2) pbc[iswap][i][4] = pbc[iswap][i][3] = pbc[iswap][i][idim];
}
sbox[0] = MAX(oboxlo[0],lo2[0]);
sbox[1] = MAX(oboxlo[1],lo2[1]);
sbox[2] = MAX(oboxlo[2],lo2[2]);