def load_and_validate_unmerged_data(f_obs,
file_name,
data_labels,
log=sys.stdout):
"""
Read in (and verify) unmerged intensities, e.g. from scalepack or XDS.
"""
from iotbx import merging_statistics
unmerged_i_obs = merging_statistics.select_data(file_name=file_name,
data_labels=data_labels,
log=log)
if ((unmerged_i_obs.space_group() is not None)
and (unmerged_i_obs.unit_cell() is not None)):
if (not unmerged_i_obs.is_similar_symmetry(f_obs)):
pg_f_obs = f_obs.space_group().build_derived_point_group()
pg_i_obs = unmerged_i_obs.space_group().build_derived_point_group()
if (pg_i_obs == pg_f_obs):
# special case: same unit cell, same point group, different space group
if unmerged_i_obs.unit_cell().is_similar_to(f_obs.unit_cell()):
return unmerged_i_obs
show_symmetry_error("Data file", "Unmerged data", unmerged_i_obs,
f_obs)
elif (unmerged_i_obs.space_group() is not None):
pg_f_obs = f_obs.space_group().build_derived_point_group()
pg_i_obs = unmerged_i_obs.space_group().build_derived_point_group()
if (pg_i_obs != pg_f_obs):
raise Sorry(
"Incompatible space groups in merged and unmerged data:" +
"%s versus %s" %
(f_obs.space_group_info(), unmerged_i_obs.space_group_info()))
return unmerged_i_obs
def load_and_validate_unmerged_data (f_obs, file_name, data_labels,
log=sys.stdout) :
"""
Read in (and verify) unmerged intensities, e.g. from scalepack or XDS.
"""
from iotbx import merging_statistics
unmerged_i_obs = merging_statistics.select_data(
file_name=file_name,
data_labels=data_labels,
log=log)
if ((unmerged_i_obs.space_group() is not None) and
(unmerged_i_obs.unit_cell() is not None)) :
if (not unmerged_i_obs.is_similar_symmetry(f_obs)) :
pg_f_obs = f_obs.space_group().build_derived_point_group()
pg_i_obs = unmerged_i_obs.space_group().build_derived_point_group()
if (pg_i_obs == pg_f_obs) :
# special case: same unit cell, same point group, different space group
if unmerged_i_obs.unit_cell().is_similar_to(f_obs.unit_cell()) :
return unmerged_i_obs
show_symmetry_error("Data file", "Unmerged data", unmerged_i_obs, f_obs)
elif (unmerged_i_obs.space_group() is not None) :
pg_f_obs = f_obs.space_group().build_derived_point_group()
pg_i_obs = unmerged_i_obs.space_group().build_derived_point_group()
if (pg_i_obs != pg_f_obs) :
raise Sorry("Incompatible space groups in merged and unmerged data:"+
"%s versus %s" % (f_obs.space_group_info(),
unmerged_i_obs.space_group_info()))
return unmerged_i_obs