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Do not try to extract fmodel is no reflection data is found.
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pafonine committed Jan 5, 2024
1 parent 9983275 commit 157c12a
Showing 1 changed file with 6 additions and 1 deletion.
7 changes: 6 additions & 1 deletion iotbx/data_manager/common.py
Original file line number Diff line number Diff line change
Expand Up @@ -193,6 +193,8 @@ def get_fmodel(self,
array_type = array_type,
crystal_symmetry = crystal_symmetry,
ignore_intensities_if_amplitudes_present = True)
if rfs is None:
raise Sorry("No reflection data provided.")
# Resolve symmetry issues (in-place)
self._resolve_symmetry_conflicts(
params = crystal_symmetry_phil,
Expand Down Expand Up @@ -222,13 +224,16 @@ def get_fmodel(self,
# XXX Temporary hack/work-around (REMOVE later) end
# XXX
# Get reflection data
dpg = None
if(model.crystal_symmetry() is not None):
dpg = model.crystal_symmetry().space_group().build_derived_point_group()
data = extract_xtal_data.run(
keep_going = not tmp_p.r_free_flags.required,
extract_r_free_flags = not tmp_p.r_free_flags.ignore_r_free_flags,
reflection_file_server = rfs,
parameters = tmp_p,
experimental_phases_params = experimental_phases_params,
working_point_group = model.crystal_symmetry().space_group().build_derived_point_group(),
working_point_group = dpg,
free_r_flags_scope = free_r_flags_scope,
remark_r_free_flags_md5_hexdigest = model.get_header_r_free_flags_md5_hexdigest()).result()
#
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