def setUp(self):
"""Provide setup for the test on """
self.params = master_phil.extract()
self.params.input.xtal_name = "FALZA-x0085"
self.params.input.in_path = os.path.join(
os.path.realpath("./test/resources"), self.params.input.xtal_name
)
self.params.input.pdb = os.path.join(self.params.input.in_path, "refine.pdb")
pdb_inp = iotbx.pdb.input(self.params.input.pdb)
hier = pdb_inp.construct_hierarchy()
self.sel_cache = hier.atom_selection_cache()
def setUp(self):
"""Provide setup for the test on """
self.params = master_phil.extract()
self.params.input.xtal_name = "FALZA-x0085"
self.params.input.in_path = os.path.join(
os.path.realpath("./test/resources"), self.params.input.xtal_name)
self.params.validate.input.base_mtz = os.path.join(
self.params.input.in_path, "FALZA-x0085.free.mtz")
self.params.input.mtz = os.path.join(self.params.input.in_path,
"FALZA-x0085.free.mtz")
self.params.input.pdb = os.path.join(self.params.input.in_path,
"refine.pdb")
def setUp(self):
"""Provide the minimal number of parameters to test exhaustive search"""
self.params = master_phil.extract()
self.params.input.xtal_name = "FALZA-x0085"
self.params.input.in_path = os.path.join(
os.path.realpath("./test/resources"), self.params.input.xtal_name)
self.params.validate.input.base_mtz = os.path.join(
self.params.input.in_path, "FALZA-x0085.free.mtz")
self.params.input.mtz = os.path.join(self.params.input.in_path,
"FALZA-x0085.free.mtz")
self.params.input.pdb = os.path.join(self.params.input.in_path,
"refine.pdb")
self.params.output.out_dir = os.path.realpath("./test/output")
self.params.output.log_dir = os.path.realpath(
os.path.join("./test/output", "logs"))
self.params.exhaustive.options.step = 0.05
def setUp(self):
self.params = master_phil.extract()
from exhaustive.utils.phil import master_phil
from exhaustive.utils.phil import prepare_validate_phil
from exhaustive.plotting.plot import plot_2d_occ_b_validation
params = master_phil.extract()
plot_2d_occ_b_validation(
start_occ=0.05,
end_occ=1,
step=0.1,
set_b=40.0,
dataset_prefix='FALZA-x0085',
out_dir="/dls/science/groups/i04-1/elliot-dev/Work/exhaustive_search/test/output/per_res",
params=params,
)