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")