def exercise():
from mmtbx.command_line import refine_anomalous_substructure
from mmtbx.regression.make_fake_anomalous_data import generate_cd_cl_inputs
pdb_file, mtz_file = generate_cd_cl_inputs(file_base="tst_anom_ref")
groups = refine_anomalous_substructure.run(args=[pdb_file, mtz_file],
out=null_out())
assert len(groups) == 2
def exercise():
from mmtbx.command_line import refine_anomalous_substructure
from mmtbx.regression.make_fake_anomalous_data import generate_cd_cl_inputs
pdb_file, mtz_file = generate_cd_cl_inputs(file_base="tst_anom_ref")
groups = refine_anomalous_substructure.run(args=[pdb_file, mtz_file], out=null_out())
assert len(groups) == 2
def exercise () :
from mmtbx.command_line import refine_anomalous_substructure
from mmtbx.regression.make_fake_anomalous_data import generate_cd_cl_inputs
mtz_file, pdb_file = generate_cd_cl_inputs(
file_base = "tst_mmtbx_substructure")
# XXX for some reason even though I'm using synthetic data, it ends up with
# an extra water with a peak height of 3.1
anom_groups = refine_anomalous_substructure.run(
args=[mtz_file, pdb_file, "skip_twin_detection=True", "map_sigma_min=4"],
out=null_out())
assert (len(anom_groups) == 2)
print "OK"
def exercise():
from mmtbx.command_line import refine_anomalous_substructure
from mmtbx.regression.make_fake_anomalous_data import generate_cd_cl_inputs
mtz_file, pdb_file = generate_cd_cl_inputs(
file_base="tst_mmtbx_substructure")
# XXX for some reason even though I'm using synthetic data, it ends up with
# an extra water with a peak height of 3.1
anom_groups = refine_anomalous_substructure.run(args=[
mtz_file, pdb_file, "skip_twin_detection=True", "map_sigma_min=4"
],
out=null_out())
assert (len(anom_groups) == 2)
print("OK")
