def planarity_deviations(self):
# XXX Need update, does not respect origin_id
# assert 0, "Not counting for origin_id"
if (self.n_planarity_proxies is not None):
planarity_deltas = geometry_restraints.planarity_deltas_rms(
sites_cart=self.sites_cart, proxies=self.planarity_proxies)
p_sq = planarity_deltas * planarity_deltas
p_ave = math.sqrt(flex.mean_default(p_sq, 0))
p_max = math.sqrt(flex.max_default(p_sq, 0))
p_min = math.sqrt(flex.min_default(p_sq, 0))
return p_min, p_max, p_ave
def planarity_deviations(self):
# XXX Need update, does not respect origin_id
# assert 0, "Not counting for origin_id"
if(self.n_planarity_proxies is not None):
planarity_deltas = geometry_restraints.planarity_deltas_rms(
sites_cart = self.sites_cart,
proxies = self.planarity_proxies)
p_sq = planarity_deltas * planarity_deltas
p_ave = math.sqrt(flex.mean_default(p_sq, 0))
p_max = math.sqrt(flex.max_default(p_sq, 0))
p_min = math.sqrt(flex.min_default(p_sq, 0))
return p_min, p_max, p_ave