// Perturb the atom positions, to appear like an
// "update," and where there is definitely constraining
// work to do.
- for (int i = 0; i < xPrime_.size()*DIM; ++i)
+ const real deltas[] = { 0.01, -0.01, +0.02, -0.02 };
+ int i = 0;
+ for (auto &xPrime : xPrime_)
{
- if (i % 4 == 0)
- {
- xPrime_[i / DIM][i % DIM] += 0.01;
- }
- else if (i % 4 == 1)
- {
- xPrime_[i / DIM][i % DIM] -= 0.01;
- }
- else if (i % 4 == 2)
- {
- xPrime_[i / DIM][i % DIM] += 0.02;
- }
- else if (i % 4 == 3)
- {
- xPrime_[i / DIM][i % DIM] -= 0.02;
- }
- v_[i / DIM][i % DIM] = 0.0;
+ xPrime[XX] += deltas[i % 4];
+ ++i;
+ xPrime[YY] += deltas[i % 4];
+ ++i;
+ xPrime[ZZ] += deltas[i % 4];
+ ++i;
}
+ std::fill(v_.begin(), v_.end(), RVec {0.0, 0.0, 0.0});
// Set up the topology.
const int settleType = 0;