int ai = angle.ai();
int aj = angle.aj();
int ak = angle.ak();
- real th = RAD2DEG
+ real th = gmx::c_rad2Deg
* bond_angle(x[ai], x[aj], x[ak], bPBC ? &pbc : nullptr, r_ij, r_kj, &costh, &t1, &t2);
angle.setForceParameter(0, th);
}
int ak = dihedral.ak();
int al = dihedral.al();
real ph =
- RAD2DEG
+ gmx::c_rad2Deg
* dih_angle(x[ai], x[aj], x[ak], x[al], bPBC ? &pbc : nullptr, r_ij, r_kj, r_kl, m, n, &t1, &t2, &t3);
dihedral.setForceParameter(0, ph);
}