void calc_mu(int start,
int homenr,
gmx::ArrayRef<const gmx::RVec> x,
- const real q[],
- const real qB[],
- int nChargePerturbed,
+ gmx::ArrayRef<const real> q,
+ gmx::ArrayRef<const real> qB,
+ bool havePerturbedCharges,
dvec mu,
dvec mu_B)
{
mu[m] *= gmx::c_enm2Debye;
}
- if (nChargePerturbed)
+ if (havePerturbedCharges)
{
mu_x = mu_y = mu_z = 0.0;
#pragma omp parallel for reduction(+: mu_x, mu_y, mu_z) schedule(static) \