Python master_paramsの例

コード例 #1

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

コード例 #2

ファイル: find.py プロジェクト: cctbx/cctbx-playground

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