def parameter_map(self): rv = xray.parameter_map(self.structure.scatterers()) if self.twin_fractions is not None: for fraction in self.twin_fractions: if fraction.grad: rv.add_independent_scalar() if self.extinction is not None and self.extinction.grad: rv.add_independent_scalar() return rv
def __init__(self): self.xray_structure = smtbx.development.sucrose() self.tolerance = 1e-4 for sc in self.xray_structure.scatterers(): sc.flags.set_grad_site(True) if sc.flags.use_u_aniso(): sc.flags.set_grad_u_aniso(True) if sc.flags.use_u_iso(): sc.flags.set_grad_u_iso(True) self.param_map = parameter_map(self.xray_structure.scatterers()) assert self.proxies.size() > 0