Ejemplo n.º 1
0
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()))
Ejemplo n.º 2
0
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()))
Ejemplo n.º 3
0
def exercise_serialization():
  if not have_dials_regression:
    print "Skipping exercise_serialization(): dials_regression not configured"
    return

  from xia2.Handlers.CommandLine import CommandLine

  xia2_demo_data = os.path.join(dials_regression, "xia2_demo_data")
  template = os.path.join(xia2_demo_data, "insulin_1_###.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
  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())
  print