def reference_dihedral_deviations(self): assert 0, "Not working" if(self.n_reference_dihedral_proxies is not None): reference_dihedral_deltas = geometry_restraints.reference_dihedral_deltas( sites_cart = self.sites_cart, proxies = self.reference_dihedral_proxies) d_sq = reference_dihedral_deltas * reference_dihedral_deltas d_ave = math.sqrt(flex.mean_default(d_sq, 0)) d_max = math.sqrt(flex.max_default(d_sq, 0)) d_min = math.sqrt(flex.min_default(d_sq, 0)) return d_min, d_max, d_ave
def reference_dihedral_deviations(self): assert 0, "Not working" if (self.n_reference_dihedral_proxies is not None): reference_dihedral_deltas = geometry_restraints.reference_dihedral_deltas( sites_cart=self.sites_cart, proxies=self.reference_dihedral_proxies) d_sq = reference_dihedral_deltas * reference_dihedral_deltas d_ave = math.sqrt(flex.mean_default(d_sq, 0)) d_max = math.sqrt(flex.max_default(d_sq, 0)) d_min = math.sqrt(flex.min_default(d_sq, 0)) return d_min, d_max, d_ave