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Port pbc to new macros. Enable debugging flags.

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This commit is contained in:
Jan Eitzinger
2021-03-23 10:03:55 +01:00
parent 6679b6c8aa
commit fc1fc9fd45
3 changed files with 22 additions and 22 deletions
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34
src/pbc.c
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@@ -68,26 +68,23 @@ void updateAtomsPbc(Atom *atom, Parameter *param)
MD_FLOAT zprd = param->zprd;
for(int i = 0; i < atom->Nlocal; i++) {
MD_FLOAT x = atom_x(i);
MD_FLOAT y = atom_y(i);
MD_FLOAT z = atom_z(i);
if(x < 0.0) {
atom_x(i) = x + xprd;
} else if(x >= xprd) {
atom_x(i) = x - xprd;
if(atom_x(i) < 0.0) {
atom_x(i) += xprd;
} else if(atom_x(i) >= xprd) {
atom_x(i) -= xprd;
}
if(y < 0.0) {
atom_y(i) = y + yprd;
} else if(y >= yprd) {
atom_y(i) = y - yprd;
if(atom_y(i) < 0.0) {
atom_y(i) += yprd;
} else if(atom_y(i) >= yprd) {
atom_y(i) -= yprd;
}
if(z < 0.0) {
atom_z(i) = z + zprd;
} else if(z >= zprd) {
atom_z(i) = z - zprd;
if(atom_z(i) < 0.0) {
atom_z(i) += zprd;
} else if(atom_z(i) >= zprd) {
atom_z(i) -= zprd;
}
}
}
@@ -96,7 +93,12 @@ void updateAtomsPbc(Atom *atom, Parameter *param)
* defining ghost atoms around domain
* only creates mapping and coordinate corrections
* that are then enforced in updatePbc */
#define ADDGHOST(dx,dy,dz) Nghost++; BorderMap[Nghost] = i; PBCx[Nghost] = dx; PBCy[Nghost] = dy; PBCz[Nghost] = dz;
#define ADDGHOST(dx,dy,dz) \
Nghost++; \
BorderMap[Nghost] = i; \
PBCx[Nghost] = dx; \
PBCy[Nghost] = dy; \
PBCz[Nghost] = dz;
void setupPbc(Atom *atom, Parameter *param)
{
MD_FLOAT xprd = param->xprd;