cctbx.maptbx.real_space_refinement_simple module¶
- class cctbx.maptbx.real_space_refinement_simple.lbfgs(sites_cart, density_map, gradients_method, weight_map=None, unit_cell=None, selection_variable=None, selection_variable_real_space=None, geometry_restraints_manager=None, energies_sites_flags=None, gradient_only=False, line_search=True, real_space_target_weight=1, real_space_gradients_delta=None, local_standard_deviations_radius=None, weight_map_scale_factor=None, lbfgs_core_params=None, lbfgs_termination_params=None, lbfgs_exception_handling_params=None, states_collector=None)¶
Bases:
object- compute_functional_and_gradients()¶
- cctbx.maptbx.real_space_refinement_simple.local_standard_deviations_gradients(unit_cell, density_map, weight_map, weight_map_scale_factor, sites_cart, site_radii, delta)¶
- cctbx.maptbx.real_space_refinement_simple.local_standard_deviations_target(unit_cell, density_map, weight_map, weight_map_scale_factor, sites_cart, site_radii)¶
- cctbx.maptbx.real_space_refinement_simple.local_standard_deviations_target_per_site(unit_cell, density_map, weight_map, weight_map_scale_factor, sites_cart, site_radii)¶