def __init__(self, filename, experiment, HKL, i_sigi, measurements, params):
from libtbx import adopt_init_args
adopt_init_args(self, locals())
self.stash_type = None
self.stash_res_filter = None
from dxtbx.model import DetectorFactory
self.dummy_detector = DetectorFactory.simple(
sensor = DetectorFactory.sensor("PAD"),
distance = 100,
beam_centre = [1000, 1000],
fast_direction = "+x",
slow_direction = "+y",
pixel_size = [0.2,0.2],
image_size = [2000,2000],
)
def prepare_dxtbx_models(self, setting_specific_ai, sg, isoform=None):
from dxtbx.model import BeamFactory
beam = BeamFactory.simple(wavelength=self.inputai.wavelength)
from dxtbx.model import DetectorFactory
detector = DetectorFactory.simple(
sensor=DetectorFactory.sensor("PAD"),
distance=setting_specific_ai.distance(),
beam_centre=[
setting_specific_ai.xbeam(),
setting_specific_ai.ybeam()
],
fast_direction="+x",
slow_direction="+y",
pixel_size=[self.pixel_size, self.pixel_size],
image_size=[self.inputpd['size1'], self.inputpd['size1']],
)
direct = matrix.sqr(
setting_specific_ai.getOrientation().direct_matrix())
from dxtbx.model import Crystal
crystal = Crystal(
real_space_a=matrix.row(direct[0:3]),
real_space_b=matrix.row(direct[3:6]),
real_space_c=matrix.row(direct[6:9]),
space_group_symbol=sg,
)
crystal.set_mosaicity(setting_specific_ai.getMosaicity())
if isoform is not None:
newB = matrix.sqr(isoform.fractionalization_matrix()).transpose()
crystal.set_B(newB)
from dxtbx.model import Experiment, ExperimentList
experiments = ExperimentList()
experiments.append(
Experiment(beam=beam, detector=detector, crystal=crystal))
print beam
print detector
print crystal
return experiments
def __init__(self, params):
import cPickle as pickle
from dxtbx.model import BeamFactory
from dxtbx.model import DetectorFactory
from dxtbx.model.crystal import crystal_model
from cctbx.crystal_orientation import crystal_orientation, basis_type
from dxtbx.model import Experiment, ExperimentList
from scitbx import matrix
self.experiments = ExperimentList()
self.unique_file_names = []
self.params = params
data = pickle.load(
open(self.params.output.prefix + "_frame.pickle", "rb"))
frames_text = data.split("\n")
for item in frames_text:
tokens = item.split(' ')
wavelength = float(tokens[order_dict["wavelength"]])
beam = BeamFactory.simple(wavelength=wavelength)
detector = DetectorFactory.simple(
sensor=DetectorFactory.sensor(
"PAD"), # XXX shouldn't hard code for XFEL
distance=float(tokens[order_dict["distance"]]),
beam_centre=[
float(tokens[order_dict["beam_x"]]),
float(tokens[order_dict["beam_y"]])
],
fast_direction="+x",
slow_direction="+y",
pixel_size=[self.params.pixel_size, self.params.pixel_size],
image_size=[1795,
1795], # XXX obviously need to figure this out
)
reciprocal_matrix = matrix.sqr([
float(tokens[order_dict[k]]) for k in [
'res_ori_1', 'res_ori_2', 'res_ori_3', 'res_ori_4',
'res_ori_5', 'res_ori_6', 'res_ori_7', 'res_ori_8',
'res_ori_9'
]
])
ORI = crystal_orientation(reciprocal_matrix, basis_type.reciprocal)
direct = matrix.sqr(ORI.direct_matrix())
crystal = crystal_model(
real_space_a=matrix.row(direct[0:3]),
real_space_b=matrix.row(direct[3:6]),
real_space_c=matrix.row(direct[6:9]),
space_group_symbol=self.params.target_space_group.type().
lookup_symbol(),
mosaicity=float(tokens[order_dict["half_mosaicity_deg"]]),
)
crystal.domain_size = float(tokens[order_dict["domain_size_ang"]])
#if isoform is not None:
# newB = matrix.sqr(isoform.fractionalization_matrix()).transpose()
# crystal.set_B(newB)
self.experiments.append(
Experiment(
beam=beam,
detector=None, #dummy for now
crystal=crystal))
self.unique_file_names.append(
tokens[order_dict["unique_file_name"]])
self.show_summary()