Python get_ncs_related_selection示例

示例#1

 def __init__(self,
              map_data,
              xray_structure,
              ncs_restraints_group_list,
              real_space_gradients_delta,
              refine_selection=None,
              use_ncs_constraints=True,
              restraints_manager=None,
              data_weight=None,
              refine_sites=False,
              refine_transformations=False):
     adopt_init_args(self, locals())
     self.refine_selection = nu.get_refine_selection(
         refine_selection=self.refine_selection,
         number_of_atoms=self.xray_structure.sites_cart().size())
     self.extended_ncs_selection = nu.get_extended_ncs_selection(
         ncs_restraints_group_list=ncs_restraints_group_list,
         refine_selection=self.refine_selection)
     self.unit_cell = self.xray_structure.unit_cell()
     # get selection to refine
     asu_size = xray_structure.scatterers().size()
     if refine_sites:
         # Use all atoms to refine
         self.selection = flex.bool(asu_size, refine_selection)
     elif refine_transformations:
         # use only NCS related atoms (Without the Master NCS copy)
         self.selection = nu.get_ncs_related_selection(
             ncs_restraints_group_list=ncs_restraints_group_list,
             asu_size=asu_size)

示例#2

文件： minimization_ncs_constraints.py 项目： cctbx/cctbx-playground

 def __init__(
       self,
       map_data,
       xray_structure,
       ncs_restraints_group_list,
       real_space_gradients_delta,
       refine_selection=None,
       use_ncs_constraints=True,
       restraints_manager=None,
       data_weight=None,
       refine_sites=False,
       refine_transformations=False):
   adopt_init_args(self, locals())
   self.refine_selection = nu.get_refine_selection(
     refine_selection=self.refine_selection,
     number_of_atoms=self.xray_structure.sites_cart().size())
   self.extended_ncs_selection = nu.get_extended_ncs_selection(
     ncs_restraints_group_list=ncs_restraints_group_list,
     refine_selection=self.refine_selection)
   self.unit_cell = self.xray_structure.unit_cell()
   # get selection to refine
   asu_size = xray_structure.scatterers().size()
   if refine_sites:
     # Use all atoms to refine
     self.selection = flex.bool(asu_size, refine_selection)
   elif refine_transformations:
     # use only NCS related atoms (Without the Master NCS copy)
     self.selection = nu.get_ncs_related_selection(
       ncs_restraints_group_list=ncs_restraints_group_list,
       asu_size=asu_size)

示例#3

文件： tst_ncs_utils.py 项目： cctbx/cctbx-playground

 def test_ncs_related_selection(self):
   # print sys._getframe().f_code.co_name
   result = nu.get_ncs_related_selection(
     ncs_restraints_group_list=self.ncs_restraints_group_list,
     asu_size=25)
   # ASU length is set to 25 (not 21)
   expected = [True, True, True, True, True, True, True,
               True, True, True, True, True, True, True,
               True, True, True, True, True, True, True,
               False, False, False, False]
   assert list(result) == expected

示例#4

 def test_ncs_related_selection(self):
     # print sys._getframe().f_code.co_name
     result = nu.get_ncs_related_selection(
         ncs_restraints_group_list=self.ncs_restraints_group_list,
         asu_size=25)
     # ASU length is set to 25 (not 21)
     expected = [
         True, True, True, True, True, True, True, True, True, True, True,
         True, True, True, True, True, True, True, True, True, True, False,
         False, False, False
     ]
     assert list(result) == expected