return RGAS*(std::log(qT) + 2.5);
}
-double calcRotationalEntropy(real temperature,
- int natom,
- gmx_bool linear,
- rvec theta,
- real sigma_r)
+double calcRotationalEntropy(real temperature,
+ int natom,
+ gmx_bool linear,
+ const rvec theta,
+ real sigma_r)
{
GMX_RELEASE_ASSERT(sigma_r > 0, "Symmetry factor should be larger than zero");
GMX_RELEASE_ASSERT(temperature > 0, "Temperature should be larger than zero");