/* * Transform all atomic coordinates from generalized to Cartesian. */ void AtomStorage::transformGenToCart(const Boundary& boundary) { if (isCartesian()) { UTIL_THROW("Error: Coordinates are Cartesian on entry"); } Vector r; if (nAtom()) { AtomIterator atomIter; for (begin(atomIter); atomIter.notEnd(); ++atomIter) { r = atomIter->position(); boundary.transformGenToCart(r, atomIter->position()); } } if (nGhost()) { GhostIterator ghostIter; for (begin(ghostIter); ghostIter.notEnd(); ++ghostIter) { r = ghostIter->position(); boundary.transformGenToCart(r, ghostIter->position()); } } isCartesian_ = true; }