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Finish border treatment.

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This commit is contained in:
Jan Eitzinger 2020-08-14 09:31:04 +02:00
parent 7d0c47da72
commit 9e7cbf5687
1 changed files with 64 additions and 64 deletions
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128
src/main.c
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@ -814,83 +814,82 @@ void setupBorders()
/* Setup ghost atoms */
if (x[i] < Cutneigh) { /* left plane */
ADDGHOST(+1,0,0);
/* Nghost++; */
/* BorderMap[Nghost] = i; */
/* PBCx[Nghost] = +1; PBCy[Nghost] = 0; PBCz[Nghost] = 0; */
/* treat edges and corners */
if (z[i] < Cutneigh) { /* bottom left edge */
Nghost++;
BorderMap[Nghost] = i;
PBCx[Nghost] = +1; PBCy[Nghost] = 0; PBCz[Nghost] = +1;
ADDGHOST(+1,0,+1);
if (y[i] < Cutneigh) { /* bottom left front corner */
Nghost++;
BorderMap[Nghost] = i;
PBCx[Nghost] = +1; PBCy[Nghost] = +1; PBCz[Nghost] = +1;
ADDGHOST(+1,+1,+1);
}
} else if (y[i] >= (yprd-Cutneigh) && z[i] < Cutneigh) { /* bottom left back corner */
Nghost++;
BorderMap[Nghost] = i;
PBCx[Nghost] = +1; PBCy[Nghost] = -1; PBCz[Nghost] = +1;
ADDGHOST(+1,-1,+1);
} else if (z[i] >= (zprd-Cutneigh)) { /* top left edge */
Nghost++;
BorderMap[Nghost] = i;
PBCx[Nghost] = +1; PBCy[Nghost] = 0; PBCz[Nghost] = -1;
ADDGHOST(+1,0,-1);
if (y[i] < Cutneigh) { /* bottom left front corner */
Nghost++;
BorderMap[Nghost] = i;
PBCx[Nghost] = +1; PBCy[Nghost] = +1; PBCz[Nghost] = -1;
ADDGHOST(+1,+1,-1);
}
} else if (y[i] >= (yprd-Cutneigh) && z[i] >= (zprd-Cutneigh)) { /* top left back corner */
Nghost++;
BorderMap[Nghost] = i;
PBCx[Nghost] = +1; PBCy[Nghost] = -1; PBCz[Nghost] = -1;
ADDGHOST(+1,-1,-1);
}
} else if (x[i] >= (xprd-Cutneigh)) { /* right plane */
Nghost++;
BorderMap[Nghost] = i;
PBCx[Nghost] = -1; PBCy[Nghost] = 0; PBCz[Nghost] = 0;
ADDGHOST(-1,0,0);
/* treat corners */
if (y[i] < Cutneigh && z[i] < Cutneigh) { /* bottom right front corner */
Nghost++;
BorderMap[Nghost] = i;
PBCx[Nghost] = -1; PBCy[Nghost] = +1; PBCz[Nghost] = +1;
/* treat edges and corners */
if (z[i] < Cutneigh) { /* bottom right edge */
ADDGHOST(-1,0,+1);
if (y[i] < Cutneigh) { /* bottom right front corner */
ADDGHOST(-1,+1,+1);
}
} else if (y[i] >= (yprd-Cutneigh) && z[i] < Cutneigh) { /* bottom right back corner */
Nghost++;
BorderMap[Nghost] = i;
PBCx[Nghost] = -1; PBCy[Nghost] = -1; PBCz[Nghost] = +1;
} else if (y[i] < Cutneigh && z[i] >= (zprd-Cutneigh)) { /* top right front corner */
Nghost++;
BorderMap[Nghost] = i;
PBCx[Nghost] = -1; PBCy[Nghost] = +1; PBCz[Nghost] = -1;
ADDGHOST(-1,-1,+1);
} else if (z[i] >= (zprd-Cutneigh)) { /* top right edge */
ADDGHOST(-1,0,-1);
if (y[i] < Cutneigh) { /* top right front corner */
ADDGHOST(-1,+1,-1);
}
} else if (y[i] >= (yprd-Cutneigh) && z[i] >= (zprd-Cutneigh)) { /* top right back corner */
Nghost++;
BorderMap[Nghost] = i;
PBCx[Nghost] = -1; PBCy[Nghost] = -1; PBCz[Nghost] = -1;
ADDGHOST(-1,-1,-1);
}
} else if (y[i] < Cutneigh) { /* front plane */
Nghost++;
BorderMap[Nghost] = i;
PBCx[Nghost] = 0; PBCy[Nghost] = +1; PBCz[Nghost] = 0;
ADDGHOST(0,+1,0);
if (z[i] < Cutneigh) { /* bottom front edge */
ADDGHOST(0,+1,+1);
} else if (z[i] >= (zprd-Cutneigh)) { /* top front edge */
ADDGHOST(0,+1,-1);
}
if (x[i] < Cutneigh) { /* left front edge */
ADDGHOST(+1,+1,0);
} else if (x[i] >= (xprd-Cutneigh)) { /* right front edge */
ADDGHOST(+1,-1,0);
}
} else if (y[i] >= (yprd-Cutneigh)) { /* back plane */
Nghost++;
BorderMap[Nghost] = i;
PBCx[Nghost] = 0; PBCy[Nghost] = -1; PBCz[Nghost] = 0;
ADDGHOST(0,-1,0);
if (z[i] < Cutneigh) { /* bottom back edge */
ADDGHOST(0,-1,+1);
} else if (z[i] >= (zprd-Cutneigh)) { /* top back edge */
ADDGHOST(0,-1,-1);
}
if (x[i] < Cutneigh) { /* left back edge */
ADDGHOST(-1,+1,0);
} else if (x[i] >= (xprd-Cutneigh)) { /* right back edge */
ADDGHOST(-1,-1,0);
}
} else if (z[i] < Cutneigh) { /* bottom plane */
Nghost++;
BorderMap[Nghost] = i;
PBCx[Nghost] = 0; PBCy[Nghost] = 0; PBCz[Nghost] = +1;
ADDGHOST(0,0,+1);
} else if (z[i] >= (zprd-Cutneigh)) { /* top plane */
Nghost++;
BorderMap[Nghost] = i;
PBCx[Nghost] = 0; PBCy[Nghost] = 0; PBCz[Nghost] = -1;
ADDGHOST(0,0,-1);
}
}
// increase by one to make it the count
// increase by one to make it the ghost count
Nghost++;
}
@ -1261,15 +1260,15 @@ void printAtomState()
double min = -Cutneigh;
double max = xprd + Cutneigh;
for (int i=0; i<nall; i++) {
printf("%d %f %f %f\n", i, x[i], y[i], z[i]);
/* for (int i=0; i<nall; i++) { */
/* printf("%d %f %f %f\n", i, x[i], y[i], z[i]); */
if ( x[i] < min || x[i] > max ||
y[i] < min || y[i] > max ||
z[i] < min || z[i] > max) {
printf("OOB!!\n");
}
}
/* if ( x[i] < min || x[i] > max || */
/* y[i] < min || y[i] > max || */
/* z[i] < min || z[i] > max) { */
/* printf("OOB!!\n"); */
/* } */
/* } */
}
int main (int argc, char** argv)
@ -1284,9 +1283,9 @@ int main (int argc, char** argv)
thermoSetup(&param, &thermo);
adjustVelocity(&param, &thermo);
setupBorders();
/* updateBorders(); */
printAtomState();
exit(EXIT_SUCCESS);
updateBorders();
/* printAtomState(); */
/* exit(EXIT_SUCCESS); */
buildNeighborlist(&neighbor);
thermoCompute(0, &param, &thermo);
computeForce(&neighbor, &param);
@ -1297,6 +1296,7 @@ int main (int argc, char** argv)
updateBorders();
if(!((n + 1) % neighbor.every)) {
printf("Reneighbor at %d\n",n);
updateAtomLocations();
setupBorders();
updateBorders();
@ -1310,7 +1310,7 @@ int main (int argc, char** argv)
if(thermo.nstat) {
thermoCompute(n + 1, &param, &thermo);
}
printf("x[0] = %f\n", x[0]);
printf("x = %f %f %f\n", x[0], y[0], z[0]);
}
thermoCompute(-1, &param, &thermo);