def one_water_correlation(model, fmodels, water): import mmtbx.solvent.ordered_solvent as ordered_solvent from mmtbx import real_space_correlation params = ordered_solvent.master_params().extract() par = params.secondary_map_and_map_cc_filter rcparams = real_space_correlation.master_params().extract() rcparams.detail = "residue" if fmodels.fmodel_n is not None: fmodel = fmodels.fmodel_neutron() else: fmodel = fmodels.fmodel_xray() title = "xray" if fmodel.xray_structure.guess_scattering_type_neutron(): title = "neutron" scatterers = model.get_xray_structure().scatterers() assert scatterers is fmodel.xray_structure.scatterers() results = real_space_correlation.map_statistics_for_atom_selection( atom_selection=water, fmodel=fmodel, map1_type="Fo", map2_type="Fmodel") return results.cc
def one_water_correlation(model, fmodels, water): import mmtbx.solvent.ordered_solvent as ordered_solvent from mmtbx import real_space_correlation params = ordered_solvent.master_params().extract() par = params.secondary_map_and_map_cc_filter rcparams = real_space_correlation.master_params().extract() rcparams.detail = "residue" if fmodels.fmodel_n is not None: fmodel = fmodels.fmodel_neutron() else: fmodel = fmodels.fmodel_xray() title = "xray" if fmodel.xray_structure.guess_scattering_type_neutron(): title="neutron" scatterers = model.xray_structure.scatterers() assert scatterers is fmodel.xray_structure.scatterers() results = real_space_correlation.map_statistics_for_atom_selection( atom_selection = water, fmodel = fmodel, map1_type="Fo", map2_type="Fmodel" ) return results.cc