def exercise_dials_indexer(dials_data, tmp_dir, nproc=None):
if nproc is not None:
PhilIndex.params.xia2.settings.multiprocessing.nproc = nproc
template = dials_data("insulin").join("insulin_1_###.img").strpath
indexer = DialsIndexer()
indexer.set_working_directory(tmp_dir)
importer = ExperimentListTemplateImporter([template])
experiments = importer.experiments
imageset = experiments.imagesets()[0]
indexer.add_indexer_imageset(imageset)
cryst = XCrystal("CRYST1", None)
wav = XWavelength("WAVE1", cryst, imageset.get_beam().get_wavelength())
samp = XSample("X1", cryst)
directory, image = os.path.split(imageset.get_path(1))
sweep = XSweep("SWEEP1", wav, samp, directory=directory, image=image)
indexer.set_indexer_sweep(sweep)
indexer.index()
assert indexer.get_indexer_cell() == pytest.approx(
(78.14, 78.14, 78.14, 90, 90, 90), rel=1e-3)
solution = indexer.get_solution()
assert solution["rmsd"] == pytest.approx(0.03545, abs=1e-3)
assert solution["metric"] == pytest.approx(0.02517, abs=5e-3)
assert solution["number"] == 22
assert solution["lattice"] == "cI"
beam_centre = indexer.get_indexer_beam_centre()
assert beam_centre == pytest.approx((94.41567208118963, 94.51337522659865),
abs=1e-3)
print(indexer.get_indexer_experiment_list()[0].crystal)
print(indexer.get_indexer_experiment_list()[0].detector)
# test serialization of indexer
json_str = indexer.as_json()
indexer2 = DialsIndexer.from_json(string=json_str)
indexer2.index()
assert indexer.get_indexer_cell() == pytest.approx(
indexer2.get_indexer_cell())
assert indexer.get_indexer_beam_centre() == pytest.approx(
indexer2.get_indexer_beam_centre())
indexer.eliminate()
indexer2.eliminate()
assert indexer.get_indexer_cell() == pytest.approx(
indexer2.get_indexer_cell())
assert indexer.get_indexer_lattice() == "hR"
assert indexer2.get_indexer_lattice() == "hR"
def exercise_dials_multi_indexer(nproc=None):
template = "/Volumes/touro/data/i19/4sweep/56_Reza-H2-normalhem_100K_3.75mmAl/56-RezaH2-hem_%02i_#####.cbf"
cwd = os.path.abspath(os.curdir)
tmp_dir = os.path.abspath(open_tmp_directory())
os.chdir(tmp_dir)
cryst = None
wav = None
samp = None
from xia2.Handlers.Phil import PhilIndex
PhilIndex.params.xia2.settings.trust_beam_centre = True
from xia2.Modules.Indexer.DialsIndexer import DialsIndexer
from xia2.Modules.Indexer.DialsIndexer import DialsIndexer
indexer = DialsIndexer()
indexer.set_working_directory(tmp_dir)
for i in range(4):
from dxtbx.datablock import DataBlockTemplateImporter
importer = DataBlockTemplateImporter([template % (i + 1)])
datablocks = importer.datablocks
imageset = datablocks[0].extract_imagesets()[0]
indexer.add_indexer_imageset(imageset)
from xia2.Schema.XCrystal import XCrystal
from xia2.Schema.XWavelength import XWavelength
from xia2.Schema.XSweep import XSweep
from xia2.Schema.XSample import XSample
if cryst is None or wav is None:
cryst = XCrystal("CRYST1", None)
wav = XWavelength("WAVE1", cryst,
imageset.get_beam().get_wavelength())
samp = XSample("X1", cryst)
directory, image = os.path.split(imageset.get_path(1))
sweep = XSweep('SWEEP1', wav, samp, directory=directory, image=image)
indexer.add_indexer_sweep(sweep)
indexer.index()
assert approx_equal(indexer.get_indexer_cell(),
(9.088, 12.415, 17.420, 90.000, 90.000, 90.000),
eps=1e-2)
def exercise_serialization(dials_regression, tmp_dir):
xia2_demo_data = os.path.join(dials_regression, "xia2_demo_data")
template = os.path.join(xia2_demo_data, "insulin_1_###.img")
os.chdir(tmp_dir)
from xia2.Modules.Indexer.DialsIndexer import DialsIndexer
from xia2.Modules.Refiner.DialsRefiner import DialsRefiner
from xia2.Modules.Integrater.DialsIntegrater import DialsIntegrater
from xia2.Modules.Scaler.CCP4ScalerA import CCP4ScalerA
from dxtbx.datablock import DataBlockTemplateImporter
importer = DataBlockTemplateImporter([template])
datablocks = importer.datablocks
imageset = datablocks[0].extract_imagesets()[0]
from xia2.Schema.XProject import XProject
from xia2.Schema.XCrystal import XCrystal
from xia2.Schema.XWavelength import XWavelength
from xia2.Schema.XSweep import XSweep
from xia2.Schema.XSample import XSample
proj = XProject()
proj._name = "PROJ1"
cryst = XCrystal("CRYST1", proj)
proj.add_crystal(cryst)
wav = XWavelength("WAVE1", cryst, wavelength=0.98)
samp = XSample("X1", cryst)
cryst.add_wavelength(wav)
cryst.set_ha_info({'atom': 'S'})
directory, image = os.path.split(imageset.get_path(1))
wav.add_sweep(name='SWEEP1', sample=samp, directory=directory, image=image)
import json
from dxtbx.serialize.load import _decode_dict
sweep = wav.get_sweeps()[0]
indexer = DialsIndexer()
indexer.set_working_directory(tmp_dir)
indexer.add_indexer_imageset(imageset)
indexer.set_indexer_sweep(sweep)
sweep._indexer = indexer
refiner = DialsRefiner()
refiner.set_working_directory(tmp_dir)
refiner.add_refiner_indexer(sweep.get_epoch(1), indexer)
sweep._refiner = refiner
integrater = DialsIntegrater()
integrater.set_working_directory(tmp_dir)
integrater.setup_from_image(imageset.get_path(1))
integrater.set_integrater_refiner(refiner)
#integrater.set_integrater_indexer(indexer)
integrater.set_integrater_sweep(sweep)
integrater.set_integrater_epoch(sweep.get_epoch(1))
integrater.set_integrater_sweep_name(sweep.get_name())
integrater.set_integrater_project_info(cryst.get_name(), wav.get_name(),
sweep.get_name())
sweep._integrater = integrater
scaler = CCP4ScalerA()
scaler.add_scaler_integrater(integrater)
scaler.set_scaler_xcrystal(cryst)
scaler.set_scaler_project_info(cryst.get_name(), wav.get_name())
scaler._scalr_xcrystal = cryst
cryst._scaler = scaler
s_dict = sweep.to_dict()
s_str = json.dumps(s_dict, ensure_ascii=True)
s_dict = json.loads(s_str, object_hook=_decode_dict)
xsweep = XSweep.from_dict(s_dict)
w_dict = wav.to_dict()
w_str = json.dumps(w_dict, ensure_ascii=True)
w_dict = json.loads(w_str, object_hook=_decode_dict)
xwav = XWavelength.from_dict(w_dict)
assert xwav.get_sweeps()[0].get_wavelength() is xwav
c_dict = cryst.to_dict()
c_str = json.dumps(c_dict, ensure_ascii=True)
c_dict = json.loads(c_str, object_hook=_decode_dict)
xcryst = XCrystal.from_dict(c_dict)
assert xcryst.get_xwavelength(
xcryst.get_wavelength_names()[0]).get_crystal() is xcryst
p_dict = proj.to_dict()
p_str = json.dumps(p_dict, ensure_ascii=True)
p_dict = json.loads(p_str, object_hook=_decode_dict)
xproj = XProject.from_dict(p_dict)
assert xproj.get_crystals().values()[0].get_project() is xproj
json_str = proj.as_json()
xproj = XProject.from_json(string=json_str)
assert xproj.get_crystals().values()[0].get_project() is xproj
print(xproj.get_output())
print("\n".join(xproj.summarise()))
json_str = xproj.as_json()
xproj = XProject.from_json(string=json_str)
assert xproj.get_crystals().values()[0].get_project() is xproj
xcryst = xproj.get_crystals().values()[0]
intgr = xcryst._get_integraters()[0]
assert intgr.get_integrater_finish_done()
assert xcryst._get_scaler()._sweep_handler.get_sweep_information(
intgr.get_integrater_epoch()).get_integrater() is intgr
print(xproj.get_output())
print("\n".join(xproj.summarise()))
def exercise_dials_indexer(xia2_regression_build, tmp_dir, nproc=None):
if nproc is not None:
from xia2.Handlers.Phil import PhilIndex
PhilIndex.params.xia2.settings.multiprocessing.nproc = nproc
xia2_demo_data = os.path.join(xia2_regression_build, "test_data",
"insulin")
template = os.path.join(xia2_demo_data, "insulin_1_###.img")
from xia2.Modules.Indexer.DialsIndexer import DialsIndexer
indexer = DialsIndexer()
indexer.set_working_directory(tmp_dir)
from dxtbx.datablock import DataBlockTemplateImporter
importer = DataBlockTemplateImporter([template])
datablocks = importer.datablocks
imageset = datablocks[0].extract_imagesets()[0]
indexer.add_indexer_imageset(imageset)
from xia2.Schema.XCrystal import XCrystal
from xia2.Schema.XWavelength import XWavelength
from xia2.Schema.XSweep import XSweep
from xia2.Schema.XSample import XSample
cryst = XCrystal("CRYST1", None)
wav = XWavelength("WAVE1", cryst, imageset.get_beam().get_wavelength())
samp = XSample("X1", cryst)
directory, image = os.path.split(imageset.get_path(1))
sweep = XSweep('SWEEP1', wav, samp, directory=directory, image=image)
indexer.set_indexer_sweep(sweep)
indexer.index()
assert approx_equal(indexer.get_indexer_cell(),
(78.14, 78.14, 78.14, 90, 90, 90),
eps=1e-1)
solution = indexer.get_solution()
assert approx_equal(solution['rmsd'], 0.041, eps=1e-2)
assert approx_equal(solution['metric'], 0.027, eps=1e-2)
assert solution['number'] == 22
assert solution['lattice'] == 'cI'
beam_centre = indexer.get_indexer_beam_centre()
assert approx_equal(beam_centre, (94.4223, 94.5097), eps=1e-2)
print(indexer.get_indexer_experiment_list()[0].crystal)
print(indexer.get_indexer_experiment_list()[0].detector)
# test serialization of indexer
json_str = indexer.as_json()
#print(json_str)
indexer2 = DialsIndexer.from_json(string=json_str)
indexer2.index()
assert approx_equal(indexer.get_indexer_cell(),
indexer2.get_indexer_cell())
assert approx_equal(indexer.get_indexer_beam_centre(),
indexer2.get_indexer_beam_centre())
indexer.eliminate()
indexer2.eliminate()
assert approx_equal(indexer.get_indexer_cell(),
indexer2.get_indexer_cell())
assert indexer.get_indexer_lattice() == 'hR'
assert indexer2.get_indexer_lattice() == 'hR'
def exercise_serialization(dials_data, tmp_dir):
base_path = pathlib.Path(tmp_dir)
template = dials_data("insulin").join("insulin_1_###.img").strpath
from xia2.Modules.Indexer.DialsIndexer import DialsIndexer
from xia2.Modules.Refiner.DialsRefiner import DialsRefiner
from xia2.Modules.Integrater.DialsIntegrater import DialsIntegrater
from xia2.Modules.Scaler.CCP4ScalerA import CCP4ScalerA
from dxtbx.model.experiment_list import ExperimentListTemplateImporter
importer = ExperimentListTemplateImporter([template])
experiments = importer.experiments
imageset = experiments.imagesets()[0]
from xia2.Schema.XProject import XProject
from xia2.Schema.XCrystal import XCrystal
from xia2.Schema.XWavelength import XWavelength
from xia2.Schema.XSweep import XSweep
from xia2.Schema.XSample import XSample
proj = XProject(base_path=base_path)
proj._name = "PROJ1"
cryst = XCrystal("CRYST1", proj)
wav = XWavelength("WAVE1", cryst, wavelength=0.98)
samp = XSample("X1", cryst)
cryst.add_wavelength(wav)
cryst.set_ha_info({"atom": "S"})
cryst.add_sample(samp)
directory, image = os.path.split(imageset.get_path(1))
sweep = wav.add_sweep(name="SWEEP1", sample=samp, directory=directory, image=image)
samp.add_sweep(sweep)
from dxtbx.serialize.load import _decode_dict
indexer = DialsIndexer()
indexer.set_working_directory(tmp_dir)
indexer.add_indexer_imageset(imageset)
indexer.set_indexer_sweep(sweep)
sweep._indexer = indexer
refiner = DialsRefiner()
refiner.set_working_directory(tmp_dir)
refiner.add_refiner_indexer(sweep.get_epoch(1), indexer)
refiner.add_refiner_sweep(sweep)
sweep._refiner = refiner
integrater = DialsIntegrater()
integrater.set_output_format("hkl")
integrater.set_working_directory(tmp_dir)
integrater.setup_from_image(imageset.get_path(1))
integrater.set_integrater_refiner(refiner)
# integrater.set_integrater_indexer(indexer)
integrater.set_integrater_sweep(sweep)
integrater.set_integrater_epoch(sweep.get_epoch(1))
integrater.set_integrater_sweep_name(sweep.get_name())
integrater.set_integrater_project_info(
cryst.get_name(), wav.get_name(), sweep.get_name()
)
sweep._integrater = integrater
scaler = CCP4ScalerA(base_path=base_path)
scaler.add_scaler_integrater(integrater)
scaler.set_scaler_xcrystal(cryst)
scaler.set_scaler_project_info(cryst.get_name(), wav.get_name())
scaler._scalr_xcrystal = cryst
cryst._scaler = scaler
proj.add_crystal(cryst)
s_dict = sweep.to_dict()
s_str = json.dumps(s_dict, ensure_ascii=True)
s_dict = json.loads(s_str, object_hook=_decode_dict)
xsweep = XSweep.from_dict(s_dict)
assert xsweep
w_dict = wav.to_dict()
w_str = json.dumps(w_dict, ensure_ascii=True)
w_dict = json.loads(w_str, object_hook=_decode_dict)
xwav = XWavelength.from_dict(w_dict)
assert xwav.get_sweeps()[0].get_wavelength() is xwav
c_dict = cryst.to_dict()
c_str = json.dumps(c_dict, ensure_ascii=True)
c_dict = json.loads(c_str, object_hook=_decode_dict)
xcryst = XCrystal.from_dict(c_dict)
assert (
xcryst.get_xwavelength(xcryst.get_wavelength_names()[0]).get_crystal() is xcryst
)
p_dict = proj.to_dict()
p_str = json.dumps(p_dict, ensure_ascii=True)
p_dict = json.loads(p_str, object_hook=_decode_dict)
xproj = XProject.from_dict(p_dict)
assert xproj.path == base_path
assert list(xproj.get_crystals().values())[0].get_project() is xproj
assert list(xproj.get_crystals().values())[0]._scaler._base_path == base_path
json_str = proj.as_json()
xproj = XProject.from_json(string=json_str)
assert xproj.path == base_path
assert list(xproj.get_crystals().values())[0].get_project() is xproj
print(xproj.get_output())
print("\n".join(xproj.summarise()))
json_str = xproj.as_json()
xproj = XProject.from_json(string=json_str)
assert xproj.path == base_path
# Test that we can serialize to json and back again
xproj = XProject.from_json(string=xproj.as_json())
assert xproj.path == base_path
xcryst = list(xproj.get_crystals().values())[0]
assert xcryst.get_project() is xproj
intgr = xcryst._get_integraters()[0]
assert intgr.get_integrater_finish_done()
assert (
xcryst._get_scaler()
._sweep_handler.get_sweep_information(intgr.get_integrater_epoch())
.get_integrater()
is intgr
)
print(xproj.get_output())
print("\n".join(xproj.summarise()))
def exercise_dials_integrater(dials_data, tmp_dir, nproc=None):
if nproc:
from xia2.Handlers.Phil import PhilIndex
PhilIndex.params.xia2.settings.multiprocessing.nproc = nproc
template = dials_data("insulin").join("insulin_1_###.img").strpath
from xia2.Modules.Indexer.DialsIndexer import DialsIndexer
from xia2.Modules.Integrater.DialsIntegrater import DialsIntegrater
from dxtbx.model.experiment_list import ExperimentListTemplateImporter
indexer = DialsIndexer()
indexer.set_working_directory(tmp_dir)
importer = ExperimentListTemplateImporter([template])
experiments = importer.experiments
imageset = experiments.imagesets()[0]
indexer.add_indexer_imageset(imageset)
from xia2.Schema.XCrystal import XCrystal
from xia2.Schema.XWavelength import XWavelength
from xia2.Schema.XSweep import XSweep
from xia2.Schema.XSample import XSample
cryst = XCrystal("CRYST1", None)
wav = XWavelength("WAVE1", cryst, imageset.get_beam().get_wavelength())
samp = XSample("X1", cryst)
directory, image = os.path.split(imageset.get_path(1))
sweep = XSweep("SWEEP1", wav, samp, directory=directory, image=image)
indexer.set_indexer_sweep(sweep)
from xia2.Modules.Refiner.DialsRefiner import DialsRefiner
refiner = DialsRefiner()
refiner.set_working_directory(tmp_dir)
refiner.add_refiner_indexer(sweep.get_epoch(1), indexer)
# refiner.refine()
integrater = DialsIntegrater()
integrater.set_working_directory(tmp_dir)
integrater.setup_from_image(imageset.get_path(1))
integrater.set_integrater_refiner(refiner)
# integrater.set_integrater_indexer(indexer)
integrater.set_integrater_sweep(sweep)
integrater.integrate()
integrater_intensities = integrater.get_integrater_intensities()
assert os.path.exists(integrater_intensities)
from iotbx.reflection_file_reader import any_reflection_file
reader = any_reflection_file(integrater_intensities)
assert reader.file_type() == "ccp4_mtz"
mtz_object = reader.file_content()
expected_reflections = 47623
assert (abs(mtz_object.n_reflections() - expected_reflections) <
300), mtz_object.n_reflections()
assert mtz_object.column_labels() == [
"H",
"K",
"L",
"M_ISYM",
"BATCH",
"IPR",
"SIGIPR",
"I",
"SIGI",
"BG",
"SIGBG",
"FRACTIONCALC",
"XDET",
"YDET",
"ROT",
"LP",
"QE",
]
assert integrater.get_integrater_wedge() == (1, 45)
assert approx_equal(integrater.get_integrater_cell(),
(78.14, 78.14, 78.14, 90, 90, 90),
eps=1e-1)
# test serialization of integrater
json_str = integrater.as_json()
# print(json_str)
integrater2 = DialsIntegrater.from_json(string=json_str)
integrater2.set_integrater_sweep(sweep, reset=False)
integrater2_intensities = integrater.get_integrater_intensities()
assert integrater2_intensities == integrater_intensities
integrater2.set_integrater_finish_done(False)
integrater2_intensities = integrater2.get_integrater_intensities()
assert os.path.exists(integrater2_intensities)
reader = any_reflection_file(integrater2_intensities)
assert reader.file_type() == "ccp4_mtz"
mtz_object = reader.file_content()
assert (abs(mtz_object.n_reflections() - expected_reflections) <
300), mtz_object.n_reflections()
integrater2.set_integrater_done(False)
integrater2_intensities = integrater2.get_integrater_intensities()
assert os.path.exists(integrater2_intensities)
reader = any_reflection_file(integrater2_intensities)
assert reader.file_type() == "ccp4_mtz"
mtz_object = reader.file_content()
assert (abs(mtz_object.n_reflections() - expected_reflections) <
300), mtz_object.n_reflections()
integrater2.set_integrater_prepare_done(False)
integrater2_intensities = integrater2.get_integrater_intensities()
assert os.path.exists(integrater2_intensities)
reader = any_reflection_file(integrater2_intensities)
assert reader.file_type() == "ccp4_mtz"
mtz_object = reader.file_content()
assert (abs(mtz_object.n_reflections() - expected_reflections) <
300), mtz_object.n_reflections()
def test_ccp4_scalerA(dials_regression, tmpdir, nproc):
if nproc is not None:
from xia2.Handlers.Phil import PhilIndex
PhilIndex.params.xia2.settings.multiprocessing.nproc = nproc
template = os.path.join(dials_regression, "xia2_demo_data", "insulin_1_###.img")
tmpdir.chdir()
tmpdir = tmpdir.strpath
from xia2.Modules.Indexer.DialsIndexer import DialsIndexer
from xia2.Modules.Refiner.DialsRefiner import DialsRefiner
from xia2.Modules.Integrater.DialsIntegrater import DialsIntegrater
from xia2.Modules.Scaler.CCP4ScalerA import CCP4ScalerA
indexer = DialsIndexer()
indexer.set_working_directory(tmpdir)
from dxtbx.datablock import DataBlockTemplateImporter
importer = DataBlockTemplateImporter([template])
datablocks = importer.datablocks
imageset = datablocks[0].extract_imagesets()[0]
indexer.add_indexer_imageset(imageset)
from xia2.Schema.XCrystal import XCrystal
from xia2.Schema.XWavelength import XWavelength
from xia2.Schema.XSweep import XSweep
from xia2.Schema.XSample import XSample
cryst = XCrystal("CRYST1", None)
wav = XWavelength("WAVE1", cryst, imageset.get_beam().get_wavelength())
samp = XSample("X1", cryst)
directory, image = os.path.split(imageset.get_path(1))
with mock.patch.object(sys, 'argv', []):
sweep = XSweep('SWEEP1', wav, samp, directory=directory, image=image)
indexer.set_indexer_sweep(sweep)
refiner = DialsRefiner()
refiner.set_working_directory(tmpdir)
refiner.add_refiner_indexer(sweep.get_epoch(1), indexer)
integrater = DialsIntegrater()
integrater.set_working_directory(tmpdir)
integrater.setup_from_image(imageset.get_path(1))
integrater.set_integrater_refiner(refiner)
#integrater.set_integrater_indexer(indexer)
integrater.set_integrater_sweep(sweep)
integrater.set_integrater_sweep_name('SWEEP1')
integrater.set_integrater_project_info('CRYST1', 'WAVE1', 'SWEEP1')
scaler = CCP4ScalerA()
scaler.add_scaler_integrater(integrater)
scaler.set_scaler_xcrystal(cryst)
scaler.set_scaler_project_info('CRYST1', 'WAVE1')
check_scaler_files_exist(scaler)
# test serialization of scaler
json_str = scaler.as_json()
#print json_str
scaler2 = CCP4ScalerA.from_json(string=json_str)
scaler2.set_scaler_xcrystal(cryst)
check_scaler_files_exist(scaler2)
scaler2.set_scaler_finish_done(False)
check_scaler_files_exist(scaler2)
scaler2.set_scaler_done(False)
check_scaler_files_exist(scaler2)
scaler2._scalr_integraters = {} # XXX
scaler2.add_scaler_integrater(integrater)
scaler2.set_scaler_prepare_done(False)
check_scaler_files_exist(scaler2)
def test_ccp4_scalerA(regression_test, ccp4, dials_data, run_in_tmpdir, nproc):
if nproc is not None:
from xia2.Handlers.Phil import PhilIndex
PhilIndex.params.xia2.settings.multiprocessing.nproc = nproc
template = dials_data("insulin").join("insulin_1_###.img").strpath
tmpdir = run_in_tmpdir.strpath
from xia2.Modules.Indexer.DialsIndexer import DialsIndexer
from xia2.Modules.Refiner.DialsRefiner import DialsRefiner
from xia2.Modules.Integrater.DialsIntegrater import DialsIntegrater
from xia2.Modules.Scaler.CCP4ScalerA import CCP4ScalerA
indexer = DialsIndexer()
indexer.set_working_directory(tmpdir)
from dxtbx.model.experiment_list import ExperimentListTemplateImporter
importer = ExperimentListTemplateImporter([template])
experiments = importer.experiments
imageset = experiments.imagesets()[0]
indexer.add_indexer_imageset(imageset)
from xia2.Schema.XCrystal import XCrystal
from xia2.Schema.XWavelength import XWavelength
from xia2.Schema.XSweep import XSweep
from xia2.Schema.XSample import XSample
cryst = XCrystal("CRYST1", None)
wav = XWavelength("WAVE1", cryst, imageset.get_beam().get_wavelength())
samp = XSample("X1", cryst)
directory, image = os.path.split(imageset.get_path(1))
with mock.patch.object(sys, "argv", []):
sweep = XSweep("SWEEP1", wav, samp, directory=directory, image=image)
indexer.set_indexer_sweep(sweep)
refiner = DialsRefiner()
refiner.set_working_directory(tmpdir)
refiner.add_refiner_indexer(sweep.get_epoch(1), indexer)
integrater = DialsIntegrater()
integrater.set_working_directory(tmpdir)
integrater.setup_from_image(imageset.get_path(1))
integrater.set_integrater_refiner(refiner)
# integrater.set_integrater_indexer(indexer)
integrater.set_integrater_sweep(sweep)
integrater.set_integrater_sweep_name("SWEEP1")
integrater.set_integrater_project_info("CRYST1", "WAVE1", "SWEEP1")
scaler = CCP4ScalerA()
scaler.add_scaler_integrater(integrater)
scaler.set_scaler_xcrystal(cryst)
scaler.set_scaler_project_info("CRYST1", "WAVE1")
check_scaler_files_exist(scaler)
# test serialization of scaler
json_str = scaler.as_json()
# print json_str
scaler2 = CCP4ScalerA.from_json(string=json_str)
scaler2.set_scaler_xcrystal(cryst)
check_scaler_files_exist(scaler2)
scaler2.set_scaler_finish_done(False)
check_scaler_files_exist(scaler2)
scaler2.set_scaler_done(False)
check_scaler_files_exist(scaler2)
scaler2._scalr_integraters = {} # XXX
scaler2.add_scaler_integrater(integrater)
scaler2.set_scaler_prepare_done(False)
check_scaler_files_exist(scaler2)
def exercise_dials_indexer(dials_data, tmp_dir, nproc=None):
if nproc is not None:
from xia2.Handlers.Phil import PhilIndex
PhilIndex.params.xia2.settings.multiprocessing.nproc = nproc
template = dials_data("insulin").join("insulin_1_###.img").strpath
from xia2.Modules.Indexer.DialsIndexer import DialsIndexer
indexer = DialsIndexer()
indexer.set_working_directory(tmp_dir)
from dxtbx.model.experiment_list import ExperimentListTemplateImporter
importer = ExperimentListTemplateImporter([template])
experiments = importer.experiments
imageset = experiments.imagesets()[0]
indexer.add_indexer_imageset(imageset)
from xia2.Schema.XCrystal import XCrystal
from xia2.Schema.XWavelength import XWavelength
from xia2.Schema.XSweep import XSweep
from xia2.Schema.XSample import XSample
cryst = XCrystal("CRYST1", None)
wav = XWavelength("WAVE1", cryst, imageset.get_beam().get_wavelength())
samp = XSample("X1", cryst)
directory, image = os.path.split(imageset.get_path(1))
sweep = XSweep("SWEEP1", wav, samp, directory=directory, image=image)
indexer.set_indexer_sweep(sweep)
indexer.index()
assert approx_equal(indexer.get_indexer_cell(),
(78.14, 78.14, 78.14, 90, 90, 90),
eps=1e-1)
solution = indexer.get_solution()
assert approx_equal(solution["rmsd"], 0.041, eps=1e-2)
assert approx_equal(solution["metric"], 0.027, eps=1e-2)
assert solution["number"] == 22
assert solution["lattice"] == "cI"
beam_centre = indexer.get_indexer_beam_centre()
assert approx_equal(beam_centre, (94.4223, 94.5097), eps=1e-2)
print(indexer.get_indexer_experiment_list()[0].crystal)
print(indexer.get_indexer_experiment_list()[0].detector)
# test serialization of indexer
json_str = indexer.as_json()
# print(json_str)
indexer2 = DialsIndexer.from_json(string=json_str)
indexer2.index()
assert approx_equal(indexer.get_indexer_cell(),
indexer2.get_indexer_cell())
assert approx_equal(indexer.get_indexer_beam_centre(),
indexer2.get_indexer_beam_centre())
indexer.eliminate()
indexer2.eliminate()
assert approx_equal(indexer.get_indexer_cell(),
indexer2.get_indexer_cell())
assert indexer.get_indexer_lattice() == "hR"
assert indexer2.get_indexer_lattice() == "hR"
def exercise_dials_refiner(nproc=None):
if not have_xia2_regression:
print "Skipping exercise_dials_refiner(): xia2_regression not configured"
return
if nproc is not None:
from xia2.Handlers.Phil import PhilIndex
PhilIndex.params.xia2.settings.multiprocessing.nproc = nproc
xia2_demo_data = os.path.join(xia2_regression, "test_data", "mad_example")
template = os.path.join(xia2_demo_data, "12287_1_E%i_%03i.img")
cwd = os.path.abspath(os.curdir)
tmp_dir = os.path.abspath(open_tmp_directory())
os.chdir(tmp_dir)
from xia2.Modules.Indexer.DialsIndexer import DialsIndexer
from xia2.Modules.Refiner.DialsRefiner import DialsRefiner
from xia2.Modules.Integrater.DialsIntegrater import DialsIntegrater
indexer1 = DialsIndexer()
indexer1.set_working_directory(tmp_dir)
indexer1.setup_from_image(template % (1, 1))
from xia2.Schema.XCrystal import XCrystal
from xia2.Schema.XWavelength import XWavelength
from xia2.Schema.XSweep import XSweep
from xia2.Schema.XSample import XSample
cryst = XCrystal("CRYST1", None)
wav1 = XWavelength("WAVE1", cryst, indexer1.get_wavelength())
samp1 = XSample("X1", cryst)
directory, image = os.path.split(template % (1, 1))
sweep1 = XSweep('SWEEP1', wav1, samp1, directory=directory, image=image)
indexer1.set_indexer_sweep(sweep1)
indexer2 = DialsIndexer()
indexer2.set_working_directory(tmp_dir)
indexer2.setup_from_image(template % (2, 1))
wav2 = XWavelength("WAVE2", cryst, indexer2.get_wavelength())
samp2 = XSample("X2", cryst)
directory, image = os.path.split(template % (2, 1))
sweep2 = XSweep('SWEEP2', wav2, samp2, directory=directory, image=image)
indexer2.set_indexer_sweep(sweep2)
refiner = DialsRefiner()
refiner.set_working_directory(tmp_dir)
refiner.add_refiner_indexer(indexer1)
refiner.add_refiner_indexer(indexer2)
refined_experiment_list = refiner.get_refined_experiment_list()
assert refined_experiment_list is not None
assert len(refined_experiment_list.detectors()) == 1
refined_detector = refined_experiment_list[0].detector
# test serialization of refiner
json_str = refiner.as_json()
#print json_str
refiner2 = DialsRefiner.from_json(string=json_str)
refined_expts_2 = refiner2.get_refined_experiment_list()
assert refined_expts_2[0].detector == refined_detector
refiner2.set_refiner_finish_done(False)
refined_expts_2 = refiner2.get_refined_experiment_list()
assert refined_expts_2[0].detector == refined_detector
refiner2.set_refiner_done(False)
refined_expts_2 = refiner2.get_refined_experiment_list()
assert refined_expts_2[0].detector == refined_detector
refiner2.set_refiner_prepare_done(False)
refined_expts_2 = refiner2.get_refined_experiment_list()
assert refined_expts_2[0].detector == refined_detector
assert (indexer1.get_indexer_experiment_list()[0].detector !=
indexer2.get_indexer_experiment_list()[0].detector)
assert (indexer1.get_indexer_experiment_list()[0].beam !=
indexer2.get_indexer_experiment_list()[0].beam)
indexer1.set_indexer_experiment_list(refined_experiment_list[0:1])
indexer2.set_indexer_experiment_list(refined_experiment_list[1:2])
assert (indexer1.get_indexer_experiment_list()[0].detector ==
indexer2.get_indexer_experiment_list()[0].detector)
assert (indexer1.get_indexer_experiment_list()[0].goniometer ==
indexer2.get_indexer_experiment_list()[0].goniometer)
def exercise_dials_integrater(xia2_regression_build, tmp_dir, nproc=None):
if nproc:
from xia2.Handlers.Phil import PhilIndex
PhilIndex.params.xia2.settings.multiprocessing.nproc = nproc
xia2_demo_data = os.path.join(xia2_regression_build, "test_data",
"insulin")
template = os.path.join(xia2_demo_data, "insulin_1_###.img")
from xia2.Modules.Indexer.DialsIndexer import DialsIndexer
from xia2.Modules.Integrater.DialsIntegrater import DialsIntegrater
from dxtbx.datablock import DataBlockTemplateImporter
indexer = DialsIndexer()
indexer.set_working_directory(tmp_dir)
importer = DataBlockTemplateImporter([template])
datablocks = importer.datablocks
imageset = datablocks[0].extract_imagesets()[0]
indexer.add_indexer_imageset(imageset)
from xia2.Schema.XCrystal import XCrystal
from xia2.Schema.XWavelength import XWavelength
from xia2.Schema.XSweep import XSweep
from xia2.Schema.XSample import XSample
cryst = XCrystal("CRYST1", None)
wav = XWavelength("WAVE1", cryst, imageset.get_beam().get_wavelength())
samp = XSample("X1", cryst)
directory, image = os.path.split(imageset.get_path(1))
sweep = XSweep('SWEEP1', wav, samp, directory=directory, image=image)
indexer.set_indexer_sweep(sweep)
from xia2.Modules.Refiner.DialsRefiner import DialsRefiner
refiner = DialsRefiner()
refiner.set_working_directory(tmp_dir)
refiner.add_refiner_indexer(sweep.get_epoch(1), indexer)
#refiner.refine()
integrater = DialsIntegrater()
integrater.set_working_directory(tmp_dir)
integrater.setup_from_image(imageset.get_path(1))
integrater.set_integrater_refiner(refiner)
#integrater.set_integrater_indexer(indexer)
integrater.set_integrater_sweep(sweep)
integrater.integrate()
integrater_intensities = integrater.get_integrater_intensities()
assert os.path.exists(integrater_intensities)
from iotbx.reflection_file_reader import any_reflection_file
reader = any_reflection_file(integrater_intensities)
assert reader.file_type() == "ccp4_mtz"
mtz_object = reader.file_content()
expected_reflections = 48456
assert abs(mtz_object.n_reflections() -
expected_reflections) < 300, mtz_object.n_reflections()
assert mtz_object.column_labels() == [
'H', 'K', 'L', 'M_ISYM', 'BATCH', 'IPR', 'SIGIPR', 'I', 'SIGI', 'BG',
'SIGBG', 'FRACTIONCALC', 'XDET', 'YDET', 'ROT', 'LP', 'QE'
]
assert integrater.get_integrater_wedge() == (1, 45)
assert approx_equal(integrater.get_integrater_cell(),
(78.14, 78.14, 78.14, 90, 90, 90),
eps=1e-1)
# test serialization of integrater
json_str = integrater.as_json()
#print(json_str)
integrater2 = DialsIntegrater.from_json(string=json_str)
integrater2.set_integrater_sweep(sweep, reset=False)
integrater2_intensities = integrater.get_integrater_intensities()
assert integrater2_intensities == integrater_intensities
integrater2.set_integrater_finish_done(False)
integrater2_intensities = integrater2.get_integrater_intensities()
assert os.path.exists(integrater2_intensities)
reader = any_reflection_file(integrater2_intensities)
assert reader.file_type() == "ccp4_mtz"
mtz_object = reader.file_content()
assert abs(mtz_object.n_reflections() -
expected_reflections) < 300, mtz_object.n_reflections()
integrater2.set_integrater_done(False)
integrater2_intensities = integrater2.get_integrater_intensities()
assert os.path.exists(integrater2_intensities)
reader = any_reflection_file(integrater2_intensities)
assert reader.file_type() == "ccp4_mtz"
mtz_object = reader.file_content()
assert abs(mtz_object.n_reflections() -
expected_reflections) < 300, mtz_object.n_reflections()
integrater2.set_integrater_prepare_done(False)
integrater2_intensities = integrater2.get_integrater_intensities()
assert os.path.exists(integrater2_intensities)
reader = any_reflection_file(integrater2_intensities)
assert reader.file_type() == "ccp4_mtz"
mtz_object = reader.file_content()
assert abs(mtz_object.n_reflections() -
expected_reflections) < 300, mtz_object.n_reflections()
def exercise_dials_integrater(dials_data, tmp_dir, nproc=None):
if nproc:
PhilIndex.params.xia2.settings.multiprocessing.nproc = nproc
template = dials_data("insulin").join("insulin_1_###.img").strpath
indexer = DialsIndexer()
indexer.set_working_directory(tmp_dir)
importer = ExperimentListTemplateImporter([template])
experiments = importer.experiments
imageset = experiments.imagesets()[0]
indexer.add_indexer_imageset(imageset)
cryst = XCrystal("CRYST1", None)
wav = XWavelength("WAVE1", cryst, imageset.get_beam().get_wavelength())
samp = XSample("X1", cryst)
directory, image = os.path.split(imageset.get_path(1))
sweep = XSweep("SWEEP1", wav, samp, directory=directory, image=image)
indexer.set_indexer_sweep(sweep)
refiner = DialsRefiner()
refiner.set_working_directory(tmp_dir)
refiner.add_refiner_indexer(sweep.get_epoch(1), indexer)
# refiner.refine()
integrater = DialsIntegrater()
integrater.set_output_format("hkl")
integrater.set_working_directory(tmp_dir)
integrater.setup_from_image(imageset.get_path(1))
integrater.set_integrater_refiner(refiner)
# integrater.set_integrater_indexer(indexer)
integrater.set_integrater_sweep(sweep)
integrater.integrate()
integrater_intensities = integrater.get_integrater_intensities()
assert os.path.exists(integrater_intensities)
reader = any_reflection_file(integrater_intensities)
assert reader.file_type() == "ccp4_mtz", repr(integrater_intensities)
mtz_object = reader.file_content()
expected_reflections = 47623
assert (abs(mtz_object.n_reflections() - expected_reflections) <
300), mtz_object.n_reflections()
assert mtz_object.column_labels() == [
"H",
"K",
"L",
"M_ISYM",
"BATCH",
"IPR",
"SIGIPR",
"I",
"SIGI",
"BG",
"SIGBG",
"FRACTIONCALC",
"XDET",
"YDET",
"ROT",
"LP",
"QE",
]
assert integrater.get_integrater_wedge() == (1, 45)
assert integrater.get_integrater_cell() == pytest.approx(
(78.14, 78.14, 78.14, 90, 90, 90), abs=1e-1)
# test serialization of integrater
json_str = integrater.as_json()
# print(json_str)
integrater2 = DialsIntegrater.from_json(string=json_str)
integrater2.set_integrater_sweep(sweep, reset=False)
integrater2_intensities = integrater.get_integrater_intensities()
assert integrater2_intensities == integrater_intensities
integrater2.set_integrater_finish_done(False)
integrater2_intensities = integrater2.get_integrater_intensities()
assert os.path.exists(integrater2_intensities)
reader = any_reflection_file(integrater2_intensities)
assert reader.file_type() == "ccp4_mtz"
mtz_object = reader.file_content()
assert (abs(mtz_object.n_reflections() - expected_reflections) <
300), mtz_object.n_reflections()
integrater2.set_integrater_done(False)
integrater2_intensities = integrater2.get_integrater_intensities()
assert os.path.exists(integrater2_intensities)
reader = any_reflection_file(integrater2_intensities)
assert reader.file_type() == "ccp4_mtz"
mtz_object = reader.file_content()
assert (abs(mtz_object.n_reflections() - expected_reflections) <
300), mtz_object.n_reflections()
integrater2.set_integrater_prepare_done(False)
integrater2_intensities = integrater2.get_integrater_intensities()
assert os.path.exists(integrater2_intensities)
reader = any_reflection_file(integrater2_intensities)
assert reader.file_type() == "ccp4_mtz"
mtz_object = reader.file_content()
assert (abs(mtz_object.n_reflections() - expected_reflections) <
300), mtz_object.n_reflections()
# Test that diamond anvil cell attenuation correction does something.
# That it does the right thing is left as a matter for the DIALS tests.
integrater3 = DialsIntegrater.from_json(string=json_str)
integrater3.set_integrater_sweep(sweep, reset=False)
integrater3.set_integrater_done(False)
integrater3.high_pressure = True
# Don't get .hkl output because we're applying the attenuation correction to data
# that weren't actually collected with a diamond anvil cell and some integrated
# intensities will be rather nonsensical, which causes an error
# 'cctbx Error: Inconsistent observation/sigma pair in columns: IPR, SIGIPR',
# when some internal .hkl consistency checks are run, which is not meaningful here.
integrater3.set_output_format("pickle")
# Compare the first ten profile-fitted integrated intensities without correction.
control_reflections = flex.reflection_table.from_file(
integrater2.get_integrated_reflections())
valid = control_reflections.get_flags(
control_reflections.flags.integrated_prf)
valid = valid.iselection()[:10]
control_reflections = control_reflections.select(valid)
# Get the first ten profile-fitted integrated intensities with DAC correction.
corrected_reflections = flex.reflection_table.from_file(
integrater3.get_integrated_reflections())
valid = corrected_reflections.get_flags(
corrected_reflections.flags.integrated_prf)
valid = valid.iselection()[:10]
corrected_reflections = corrected_reflections.select(valid)
# Check that we're comparing equivalent reflections.
assert control_reflections["miller_index"] == corrected_reflections[
"miller_index"]
control_intensities = control_reflections["intensity.prf.value"]
corrected_intensities = corrected_reflections["intensity.prf.value"]
# Check that the reflection intensities are not the same.
assert pytest.approx(control_intensities) != corrected_intensities