def dihedral_deviations(self): # !!!XXX!!! Warning! this works wrong because it is not aware of origin_id! if (self.n_dihedral_proxies is not None): dihedral_deltas = geometry_restraints.dihedral_deltas( sites_cart=self.sites_cart, proxies=self.dihedral_proxies) d_sq = dihedral_deltas * 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 dihedral_deviations(self): # !!!XXX!!! Warnign! this works wrong because it is not aware of origin_id! if(self.n_dihedral_proxies is not None): dihedral_deltas = geometry_restraints.dihedral_deltas( sites_cart = self.sites_cart, proxies = self.dihedral_proxies) d_sq = dihedral_deltas * 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 dihedral_deviations(self): if (self.n_dihedral_proxies is not None): covalent_dihedrals = self.dihedral_proxies.proxy_select( origin_id=0) dihedral_deltas = geometry_restraints.dihedral_deltas( sites_cart=self.sites_cart, proxies=covalent_dihedrals) d_sq = dihedral_deltas * 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