def get_mtz_column_list(hklin):
mtz_obj = mtz_factory(file_name=hklin)
# construct a list of columns in the file
cnames = []
batch_column = None
batch_dataset = None
for crystal in mtz_obj.crystals():
for dataset in crystal.datasets():
for column in dataset.columns():
cnames.append(column.label())
return cnames
def get_mtz_column_list(hklin):
mtz_obj = mtz_factory(file_name = hklin)
# construct a list of columns in the file
cnames = []
batch_column = None
batch_dataset = None
for crystal in mtz_obj.crystals():
for dataset in crystal.datasets():
for column in dataset.columns():
cnames.append(column.label())
return cnames
cs = crystal_symmetry(unit_cell=unit_cell, space_group=space_group)
return [
hkl for hkl in build_set(cs,
anomalous,
d_min=high_resolution_limit,
d_max=low_resolution_limit).indices()
]
if __name__ == '__main__':
for hklin in sys.argv[1:]:
mtz_obj = mtz_factory(file_name=hklin)
sg = mtz_obj.space_group().build_derived_patterson_group()
for crystal in mtz_obj.crystals():
uc = crystal.unit_cell()
for dataset in crystal.datasets():
print crystal.name(), dataset.name()
dmax, dmin = mtz_obj.max_min_resolution()
print len(compute_unique_reflections(uc, sg, True, dmin, dmax))
ms = set()
low_resolution_limit = None):
'''Compute the list of unique reflections from the unit cell and space
group.'''
cs = crystal_symmetry(unit_cell = unit_cell,
space_group = space_group)
return [hkl for hkl in build_set(cs, anomalous,
d_min = high_resolution_limit,
d_max = low_resolution_limit).indices()]
if __name__ == '__main__':
for hklin in sys.argv[1:]:
mtz_obj = mtz_factory(file_name = hklin)
sg = mtz_obj.space_group().build_derived_patterson_group()
for crystal in mtz_obj.crystals():
uc = crystal.unit_cell()
for dataset in crystal.datasets():
print crystal.name(), dataset.name()
dmax, dmin = mtz_obj.max_min_resolution()
print len(compute_unique_reflections(uc, sg, True,
dmin, dmax))
ms = set()
