cctbx.geometry_restraints.lbfgs module

class cctbx.geometry_restraints.lbfgs.empty

Bases: object

class cctbx.geometry_restraints.lbfgs.lbfgs(sites_cart, geometry_restraints_manager, riding_h_manager=None, correct_special_position_tolerance=1.0, geometry_restraints_flags=None, lbfgs_termination_params=None, lbfgs_core_params=None, lbfgs_exception_handling_params=None, disable_asu_cache=False, sites_cart_selection=None, site_labels=None, states_collector=None)

Bases: object

apply_shifts()
compute_functional_and_gradients()
compute_target(compute_gradients)