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 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
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
