From 9e7cbf568764ff4be93e1dc5546a2df182619246 Mon Sep 17 00:00:00 2001 From: Jan Eitzinger Date: Fri, 14 Aug 2020 09:31:04 +0200 Subject: [PATCH] Finish border treatment. --- src/main.c | 128 ++++++++++++++++++++++++++--------------------------- 1 file changed, 64 insertions(+), 64 deletions(-) diff --git a/src/main.c b/src/main.c index eeb21a9..f16752c 100644 --- a/src/main.c +++ b/src/main.c @@ -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 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(¶m, &thermo); adjustVelocity(¶m, &thermo); setupBorders(); - /* updateBorders(); */ - printAtomState(); - exit(EXIT_SUCCESS); + updateBorders(); + /* printAtomState(); */ + /* exit(EXIT_SUCCESS); */ buildNeighborlist(&neighbor); thermoCompute(0, ¶m, &thermo); computeForce(&neighbor, ¶m); @@ -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, ¶m, &thermo); } - printf("x[0] = %f\n", x[0]); + printf("x = %f %f %f\n", x[0], y[0], z[0]); } thermoCompute(-1, ¶m, &thermo);