def run(args):
from dials.util.options import OptionParser
from dials.util.options import flatten_datablocks
from dials.util.options import flatten_experiments
import libtbx.load_env
usage = "%s [options] datablock.json | experiments.json" %(
libtbx.env.dispatcher_name)
parser = OptionParser(
usage=usage,
phil=phil_scope,
read_datablocks=True,
read_experiments=True,
check_format=False,
epilog=help_message)
params, options = parser.parse_args(show_diff_phil=True)
experiments = flatten_experiments(params.input.experiments)
datablocks = flatten_datablocks(params.input.datablock)
if len(experiments) == 0 and len(datablocks) == 0:
parser.print_help()
exit(0)
from dials.command_line.dials_import import ManualGeometryUpdater
update_geometry = ManualGeometryUpdater(params)
if len(experiments):
imagesets = experiments.imagesets()
elif len(datablocks):
assert len(datablocks) == 1
imagesets = datablocks[0].extract_imagesets()
for imageset in imagesets:
imageset_new = update_geometry(imageset)
imageset.set_detector(imageset_new.get_detector())
imageset.set_beam(imageset_new.get_beam())
imageset.set_goniometer(imageset_new.get_goniometer())
imageset.set_scan(imageset_new.get_scan())
from dxtbx.serialize import dump
if len(experiments):
print "Saving modified experiments to %s" %params.output.experiments
dump.experiment_list(experiments, params.output.experiments)
elif len(datablocks):
print "Saving modified datablock to %s" %params.output.datablock
dump.datablock(datablocks, params.output.datablock)
def run(self):
st = time()
self.load_reference_geometry()
update_geometry = ManualGeometryUpdater(self.params)
# Import stuff
# no preimport for MPI multifile specialization
# Wrapper function
def do_work(i, item_list):
processor = Processor(copy.deepcopy(self.params),
composite_tag="%04d" % i)
for item in item_list:
tag, filename = item
experiments = do_import(filename)
imagesets = experiments.imagesets()
if len(imagesets) == 0 or len(imagesets[0]) == 0:
logger.info("Zero length imageset in file: %s" % filename)
return
if len(imagesets) > 1:
raise Abort("Found more than one imageset in file: %s" %
filename)
if len(imagesets[0]) > 1:
raise Abort(
"Found a multi-image file. Run again with pre_import=True"
)
if self.reference_detector is not None:
imagesets[0].set_detector(
Detector.from_dict(self.reference_detector.to_dict()))
update_geometry(imagesets[0])
processor.process_experiments(tag, experiments)
processor.finalize()
# Process the data
assert self.params.mp.method == "mpi"
do_work(self.rank, self.subset)
# Total Time
logger.info("")
logger.info("Total Time Taken = %f seconds" % (time() - st))
def update(experiments: ExperimentList,
new_params: libtbx.phil.scope_extract) -> ExperimentList:
"""
Modify detector, beam, goniometer and scan in experiments with the values in new_params
"""
update_geometry = ManualGeometryUpdater(new_params)
imagesets = experiments.imagesets()
for imageset in imagesets:
imageset_new = update_geometry(imageset)
imageset.set_detector(imageset_new.get_detector())
imageset.set_beam(imageset_new.get_beam())
imageset.set_goniometer(imageset_new.get_goniometer())
imageset.set_scan(imageset_new.get_scan())
return experiments
def __init__(self, params_filename, output_tag, logfile=None):
"""
@param params_filename cctbx.xfel/DIALS parameter file for processing
@output_tag String that will prefix output files
@logfile File name for logging
"""
self.parsed_params = parse(file_name=params_filename)
dials_params = phil_scope.fetch(self.parsed_params).extract()
super(CctbxPsanaEventProcessor, self).__init__(dials_params,
output_tag)
self.update_geometry = ManualGeometryUpdater(dials_params)
simple_script = SimpleScript(dials_params)
simple_script.load_reference_geometry()
self.reference_detector = getattr(simple_script, 'reference_detector',
None)
self.output_tag = output_tag
self.detector_params = None
if logfile is not None:
log.config(logfile=logfile)
def run(args):
from dials.util.options import OptionParser
from dials.util.options import flatten_experiments
usage = "dials.modify_geometry [options] models.expt"
parser = OptionParser(
usage=usage,
phil=phil_scope,
read_experiments=True,
check_format=False,
epilog=help_message,
)
params, options = parser.parse_args(show_diff_phil=True)
experiments = flatten_experiments(params.input.experiments)
if len(experiments) == 0:
parser.print_help()
exit(0)
from dials.command_line.dials_import import ManualGeometryUpdater
update_geometry = ManualGeometryUpdater(params)
if len(experiments):
imagesets = experiments.imagesets()
for imageset in imagesets:
imageset_new = update_geometry(imageset)
imageset.set_detector(imageset_new.get_detector())
imageset.set_beam(imageset_new.get_beam())
imageset.set_goniometer(imageset_new.get_goniometer())
imageset.set_scan(imageset_new.get_scan())
from dxtbx.serialize import dump
if len(experiments):
print("Saving modified experiments to %s" % params.output.experiments)
dump.experiment_list(experiments, params.output.experiments)
def run(self):
'''Execute the script.'''
from dials.util import log
from time import time
from libtbx import easy_mp
import copy
# Parse the command line
params, options, all_paths = self.parser.parse_args(show_diff_phil=False, return_unhandled=True)
# Check we have some filenames
if not all_paths:
self.parser.print_help()
return
# Save the options
self.options = options
self.params = params
st = time()
# Configure logging
log.config(
params.verbosity,
info='dials.process.log',
debug='dials.process.debug.log')
# Log the diff phil
diff_phil = self.parser.diff_phil.as_str()
if diff_phil is not '':
logger.info('The following parameters have been modified:\n')
logger.info(diff_phil)
for abs_params in self.params.integration.absorption_correction:
if abs_params.apply:
if not (self.params.integration.debug.output and not self.params.integration.debug.separate_files):
raise Sorry('Shoeboxes must be saved to integration intermediates to apply an absorption correction. '\
+'Set integration.debug.output=True and integration.debug.separate_files=False to save shoeboxes.')
self.load_reference_geometry()
from dials.command_line.dials_import import ManualGeometryUpdater
update_geometry = ManualGeometryUpdater(params)
# Import stuff
logger.info("Loading files...")
pre_import = params.dispatch.pre_import or len(all_paths) == 1
if pre_import:
# Handle still imagesets by breaking them apart into multiple datablocks
# Further handle single file still imagesets (like HDF5) by tagging each
# frame using its index
datablocks = [do_import(path) for path in all_paths]
if self.reference_detector is not None:
from dxtbx.model import Detector
for datablock in datablocks:
for imageset in datablock.extract_imagesets():
for i in range(len(imageset)):
imageset.set_detector(
Detector.from_dict(self.reference_detector.to_dict()),
index=i)
for datablock in datablocks:
for imageset in datablock.extract_imagesets():
update_geometry(imageset)
indices = []
basenames = []
split_datablocks = []
for datablock in datablocks:
for imageset in datablock.extract_imagesets():
paths = imageset.paths()
for i in xrange(len(imageset)):
subset = imageset[i:i+1]
split_datablocks.append(DataBlockFactory.from_imageset(subset)[0])
indices.append(i)
basenames.append(os.path.splitext(os.path.basename(paths[i]))[0])
tags = []
for i, basename in zip(indices, basenames):
if basenames.count(basename) > 1:
tags.append("%s_%05d"%(basename, i))
else:
tags.append(basename)
# Wrapper function
def do_work(item):
Processor(copy.deepcopy(params)).process_datablock(item[0], item[1])
iterable = zip(tags, split_datablocks)
else:
basenames = [os.path.splitext(os.path.basename(filename))[0] for filename in all_paths]
tags = []
for i, basename in enumerate(basenames):
if basenames.count(basename) > 1:
tags.append("%s_%05d"%(basename, i))
else:
tags.append(basename)
# Wrapper function
def do_work(item):
tag, filename = item
datablock = do_import(filename)
imagesets = datablock.extract_imagesets()
if len(imagesets) == 0 or len(imagesets[0]) == 0:
logger.info("Zero length imageset in file: %s"%filename)
return
if len(imagesets) > 1:
raise Abort("Found more than one imageset in file: %s"%filename)
if len(imagesets[0]) > 1:
raise Abort("Found a multi-image file. Run again with pre_import=True")
if self.reference_detector is not None:
from dxtbx.model import Detector
imagesets[0].set_detector(Detector.from_dict(self.reference_detector.to_dict()))
update_geometry(imagesets[0])
Processor(copy.deepcopy(params)).process_datablock(tag, datablock)
iterable = zip(tags, all_paths)
# Process the data
if params.mp.method == 'mpi':
from mpi4py import MPI
comm = MPI.COMM_WORLD
rank = comm.Get_rank() # each process in MPI has a unique id, 0-indexed
size = comm.Get_size() # size: number of processes running in this job
for i, item in enumerate(iterable):
if (i+rank)%size == 0:
do_work(item)
else:
easy_mp.parallel_map(
func=do_work,
iterable=iterable,
processes=params.mp.nproc,
method=params.mp.method,
preserve_order=True,
preserve_exception_message=True)
# Total Time
logger.info("")
logger.info("Total Time Taken = %f seconds" % (time() - st))
def process(self, img_object):
# write out DIALS info (tied to self.write_pickle)
if self.write_pickle:
self.params.output.indexed_filename = img_object.ridx_path
self.params.output.strong_filename = img_object.rspf_path
self.params.output.refined_experiments_filename = img_object.eref_path
self.params.output.integrated_experiments_filename = img_object.eint_path
self.params.output.integrated_filename = img_object.rint_path
# Set up integration pickle path and logfile
self.params.output.integration_pickle = img_object.int_file
self.int_log = img_object.int_log
# configure DIALS logging
self.dials_log = getattr(img_object, 'dials_log', None)
if self.dials_log:
log.config(verbosity=1, logfile=self.dials_log)
# Create output folder if one does not exist
if self.write_pickle:
if not os.path.isdir(img_object.int_path):
os.makedirs(img_object.int_path)
# Auto-set threshold and gain (not saved for target.phil)
if self.iparams.cctbx_xfel.auto_threshold:
center_int = img_object.center_int if img_object.center_int else 0
threshold = int(center_int)
self.params.spotfinder.threshold.dispersion.global_threshold = threshold
if self.iparams.image_import.estimate_gain:
self.params.spotfinder.threshold.dispersion.gain = img_object.gain
# Update geometry if reference geometry was applied
from dials.command_line.dials_import import ManualGeometryUpdater
update_geometry = ManualGeometryUpdater(self.params)
try:
imagesets = img_object.experiments.imagesets()
update_geometry(imagesets[0])
experiment = img_object.experiments[0]
experiment.beam = imagesets[0].get_beam()
experiment.detector = imagesets[0].get_detector()
except RuntimeError as e:
print("DEBUG: Error updating geometry on {}, {}".format(
img_object.img_path, e))
# Set detector if reference geometry was applied
if self.reference_detector is not None:
try:
from dxtbx.model import Detector
imageset = img_object.experiments[0].imageset
imageset.set_detector(
Detector.from_dict(self.reference_detector.to_dict()))
img_object.experiments[0].detector = imageset.get_detector()
except Exception as e:
print('DEBUG: cannot set detector! ', e)
# Write full params to file (DEBUG)
if self.write_logs:
param_string = phil_scope.format(
python_object=self.params).as_str()
full_param_dir = os.path.dirname(self.iparams.cctbx_xfel.target)
full_param_fn = 'full_' + os.path.basename(
self.iparams.cctbx_xfel.target)
full_param_file = os.path.join(full_param_dir, full_param_fn)
with open(full_param_file, 'w') as ftarg:
ftarg.write(param_string)
# **** SPOTFINDING **** #
with util.Capturing() as output:
try:
print("{:-^100}\n".format(" SPOTFINDING: "))
print('<--->')
observed = self.find_spots(img_object.experiments)
img_object.final['spots'] = len(observed)
except Exception as e:
e_spf = str(e)
observed = None
else:
if (self.iparams.data_selection.image_triage
and len(observed) >= self.iparams.data_selection.
image_triage.minimum_Bragg_peaks):
msg = " FOUND {} SPOTS - IMAGE ACCEPTED!".format(
len(observed))
print("{:-^100}\n\n".format(msg))
else:
msg = " FOUND {} SPOTS - IMAGE REJECTED!".format(
len(observed))
print("{:-^100}\n\n".format(msg))
e = 'Insufficient spots found ({})!'.format(len(observed))
return self.error_handler(e, 'triage', img_object, output)
if not observed:
return self.error_handler(e_spf, 'spotfinding', img_object, output)
if self.write_logs:
self.write_int_log(path=img_object.int_log,
output=output,
dials_log=self.dials_log)
# Finish if spotfinding is the last processing stage
if 'spotfind' in self.last_stage:
try:
detector = img_object.experiments.unique_detectors()[0]
beam = img_object.experiments.unique_beams()[0]
except AttributeError:
detector = img_object.experiments.imagesets()[0].get_detector()
beam = img_object.experiments.imagesets()[0].get_beam()
s1 = flex.vec3_double()
for i in range(len(observed)):
s1.append(detector[observed['panel'][i]].get_pixel_lab_coord(
observed['xyzobs.px.value'][i][0:2]))
two_theta = s1.angle(beam.get_s0())
d = beam.get_wavelength() / (2 * flex.asin(two_theta / 2))
img_object.final['res'] = np.max(d)
img_object.final['lres'] = np.min(d)
return img_object
# **** INDEXING **** #
with util.Capturing() as output:
try:
print("{:-^100}\n".format(" INDEXING"))
print('<--->')
experiments, indexed = self.index(img_object.experiments,
observed)
except Exception as e:
e_idx = str(e)
indexed = None
else:
if indexed:
img_object.final['indexed'] = len(indexed)
print("{:-^100}\n\n".format(" USED {} INDEXED REFLECTIONS "
"".format(len(indexed))))
else:
e_idx = "Not indexed for unspecified reason(s)"
img_object.fail = 'failed indexing'
if indexed:
if self.write_logs:
self.write_int_log(path=img_object.int_log,
output=output,
dials_log=self.dials_log)
else:
return self.error_handler(e_idx, 'indexing', img_object, output)
with util.Capturing() as output:
# Bravais lattice and reindex
if self.iparams.cctbx_xfel.determine_sg_and_reindex:
try:
print("{:-^100}\n".format(" DETERMINING SPACE GROUP"))
print('<--->')
experiments, indexed = self.pg_and_reindex(
indexed, experiments)
img_object.final['indexed'] = len(indexed)
lat = experiments[0].crystal.get_space_group().info()
sg = str(lat).replace(' ', '')
if sg != 'P1':
print("{:-^100}\n".format(
" REINDEXED TO SPACE GROUP {} ".format(sg)))
else:
print("{:-^100}\n".format(
" RETAINED TRICLINIC (P1) SYMMETRY "))
reindex_success = True
except Exception as e:
e_ridx = str(e)
reindex_success = False
if reindex_success:
if self.write_logs:
self.write_int_log(path=img_object.int_log,
output=output,
dials_log=self.dials_log)
else:
return self.error_handler(e_ridx, 'indexing', img_object,
output)
# **** REFINEMENT **** #
with util.Capturing() as output:
try:
experiments, indexed = self.refine(experiments, indexed)
refined = True
except Exception as e:
e_ref = str(e)
refined = False
if refined:
if self.write_logs:
self.write_int_log(path=img_object.int_log,
output=output,
dials_log=self.dials_log)
else:
return self.error_handler(e_ref, 'refinement', img_object, output)
# **** INTEGRATION **** #
with util.Capturing() as output:
try:
print("{:-^100}\n".format(" INTEGRATING "))
print('<--->')
integrated = self.integrate(experiments, indexed)
except Exception as e:
e_int = str(e)
integrated = None
else:
if integrated:
img_object.final['integrated'] = len(integrated)
print("{:-^100}\n\n".format(
" FINAL {} INTEGRATED REFLECTIONS "
"".format(len(integrated))))
if integrated:
if self.write_logs:
self.write_int_log(path=img_object.int_log,
output=output,
dials_log=self.dials_log)
else:
return self.error_handler(e_int, 'integration', img_object, output)
# Filter
if self.iparams.cctbx_xfel.filter.flag_on:
self.selector = Selector(
frame=self.frame,
uc_tol=self.iparams.cctbx_xfel.filter.uc_tolerance,
xsys=self.iparams.cctbx_xfel.filter.crystal_system,
pg=self.iparams.cctbx_xfel.filter.pointgroup,
uc=self.iparams.cctbx_xfel.filter.unit_cell,
min_ref=self.iparams.cctbx_xfel.filter.min_reflections,
min_res=self.iparams.cctbx_xfel.filter.min_resolution)
fail, e = self.selector.result_filter()
if fail:
return self.error_handler(e, 'filter', img_object, output)
int_results, log_entry = self.collect_information(
img_object=img_object)
# Update final entry with integration results
img_object.final.update(int_results)
# Update image log
log_entry = "\n".join(log_entry)
img_object.log_info.append(log_entry)
if self.write_logs:
self.write_int_log(path=img_object.int_log, log_entry=log_entry)
return img_object
def load_imagesets(
template,
directory,
id_image=None,
image_range=None,
use_cache=True,
reversephi=False,
):
global imageset_cache
from dxtbx.model.experiment_list import ExperimentListFactory
from xia2.Applications.xia2setup import known_hdf5_extensions
from dxtbx.imageset import ImageSweep
full_template_path = os.path.join(directory, template)
if full_template_path not in imageset_cache or not use_cache:
from dxtbx.model.experiment_list import BeamComparison
from dxtbx.model.experiment_list import DetectorComparison
from dxtbx.model.experiment_list import GoniometerComparison
params = PhilIndex.params.xia2.settings
compare_beam = BeamComparison(
wavelength_tolerance=params.input.tolerance.beam.wavelength,
direction_tolerance=params.input.tolerance.beam.direction,
polarization_normal_tolerance=params.input.tolerance.beam.polarization_normal,
polarization_fraction_tolerance=params.input.tolerance.beam.polarization_fraction,
)
compare_detector = DetectorComparison(
fast_axis_tolerance=params.input.tolerance.detector.fast_axis,
slow_axis_tolerance=params.input.tolerance.detector.slow_axis,
origin_tolerance=params.input.tolerance.detector.origin,
)
compare_goniometer = GoniometerComparison(
rotation_axis_tolerance=params.input.tolerance.goniometer.rotation_axis,
fixed_rotation_tolerance=params.input.tolerance.goniometer.fixed_rotation,
setting_rotation_tolerance=params.input.tolerance.goniometer.setting_rotation,
)
scan_tolerance = params.input.tolerance.scan.oscillation
format_kwargs = {
"dynamic_shadowing": params.input.format.dynamic_shadowing,
"multi_panel": params.input.format.multi_panel,
}
if os.path.splitext(full_template_path)[-1] in known_hdf5_extensions:
# if we are passed the correct file, use this, else look for a master
# file (i.e. something_master.h5)
if os.path.exists(full_template_path) and os.path.isfile(
full_template_path
):
master_file = full_template_path
else:
import glob
g = glob.glob(os.path.join(directory, "*_master.h5"))
master_file = None
for p in g:
substr = longest_common_substring(template, p)
if substr:
if master_file is None or (
len(substr)
> len(longest_common_substring(template, master_file))
):
master_file = p
if master_file is None:
raise RuntimeError("Can't find master file for %s" % full_template_path)
unhandled = []
experiments = ExperimentListFactory.from_filenames(
[master_file],
verbose=False,
unhandled=unhandled,
compare_beam=compare_beam,
compare_detector=compare_detector,
compare_goniometer=compare_goniometer,
scan_tolerance=scan_tolerance,
format_kwargs=format_kwargs,
)
assert len(unhandled) == 0, (
"unhandled image files identified: %s" % unhandled
)
else:
from dxtbx.sweep_filenames import locate_files_matching_template_string
params = PhilIndex.get_python_object()
read_all_image_headers = params.xia2.settings.read_all_image_headers
if read_all_image_headers:
paths = sorted(
locate_files_matching_template_string(full_template_path)
)
unhandled = []
experiments = ExperimentListFactory.from_filenames(
paths,
verbose=False,
unhandled=unhandled,
compare_beam=compare_beam,
compare_detector=compare_detector,
compare_goniometer=compare_goniometer,
scan_tolerance=scan_tolerance,
format_kwargs=format_kwargs,
)
assert len(unhandled) == 0, (
"unhandled image files identified: %s" % unhandled
)
else:
from dxtbx.model.experiment_list import ExperimentListTemplateImporter
importer = ExperimentListTemplateImporter(
[full_template_path], format_kwargs=format_kwargs
)
experiments = importer.experiments
imagesets = [
iset for iset in experiments.imagesets() if isinstance(iset, ImageSweep)
]
assert len(imagesets) > 0, "no imageset found"
imageset_cache[full_template_path] = collections.OrderedDict()
if reversephi:
for imageset in imagesets:
goniometer = imageset.get_goniometer()
goniometer.set_rotation_axis(
tuple(-g for g in goniometer.get_rotation_axis())
)
reference_geometry = PhilIndex.params.xia2.settings.input.reference_geometry
if reference_geometry is not None and len(reference_geometry) > 0:
update_with_reference_geometry(imagesets, reference_geometry)
# Update the geometry
params = PhilIndex.params.xia2.settings
update_geometry = []
from dials.command_line.dials_import import ManualGeometryUpdater
from dials.util.options import geometry_phil_scope
# Then add manual geometry
work_phil = geometry_phil_scope.format(params.input)
diff_phil = geometry_phil_scope.fetch_diff(source=work_phil)
if diff_phil.as_str() != "":
update_geometry.append(ManualGeometryUpdater(params.input))
imageset_list = []
for imageset in imagesets:
for updater in update_geometry:
imageset = updater(imageset)
imageset_list.append(imageset)
imagesets = imageset_list
from scitbx.array_family import flex
for imageset in imagesets:
scan = imageset.get_scan()
exposure_times = scan.get_exposure_times()
epochs = scan.get_epochs()
if exposure_times.all_eq(0) or exposure_times[0] == 0:
exposure_times = flex.double(exposure_times.size(), 1)
scan.set_exposure_times(exposure_times)
elif not exposure_times.all_gt(0):
exposure_times = flex.double(exposure_times.size(), exposure_times[0])
scan.set_exposure_times(exposure_times)
if epochs.size() > 1 and not epochs.all_gt(0):
if epochs[0] == 0:
epochs[0] = 1
for i in range(1, epochs.size()):
epochs[i] = epochs[i - 1] + exposure_times[i - 1]
scan.set_epochs(epochs)
_id_image = scan.get_image_range()[0]
imageset_cache[full_template_path][_id_image] = imageset
if id_image is not None:
return [imageset_cache[full_template_path][id_image]]
elif image_range is not None:
for imageset in imageset_cache[full_template_path].values():
scan = imageset.get_scan()
scan_image_range = scan.get_image_range()
if (
image_range[0] >= scan_image_range[0]
and image_range[1] <= scan_image_range[1]
):
imagesets = [
imageset[
image_range[0]
- scan_image_range[0] : image_range[1]
+ 1
- scan_image_range[0]
]
]
assert len(imagesets[0]) == image_range[1] - image_range[0] + 1, len(
imagesets[0]
)
return imagesets
return imageset_cache[full_template_path].values()
def process(self, img_object):
# write out DIALS info
pfx = os.path.splitext(img_object.obj_file)[0]
self.params.output.experiments_filename = pfx + '_experiments.json'
self.params.output.indexed_filename = pfx + '_indexed.pickle'
self.params.output.strong_filename = pfx + '_strong.pickle'
self.params.output.refined_experiments_filename = pfx + '_refined_experiments.json'
self.params.output.integrated_experiments_filename = pfx + '_integrated_experiments.json'
self.params.output.integrated_filename = pfx + '_integrated.pickle'
# Set up integration pickle path and logfile
self.params.verbosity = 10
self.params.output.integration_pickle = img_object.int_file
self.int_log = img_object.int_log
# Create output folder if one does not exist
if self.write_pickle:
if not os.path.isdir(img_object.int_path):
os.makedirs(img_object.int_path)
if not img_object.experiments:
from dxtbx.model.experiment_list import ExperimentListFactory as exp
img_object.experiments = exp.from_filenames([img_object.img_path])[0]
# Auto-set threshold and gain (not saved for target.phil)
if self.iparams.cctbx_xfel.auto_threshold:
threshold = int(img_object.center_int)
self.params.spotfinder.threshold.dispersion.global_threshold = threshold
if self.iparams.image_import.estimate_gain:
self.params.spotfinder.threshold.dispersion.gain = img_object.gain
# Update geometry if reference geometry was applied
from dials.command_line.dials_import import ManualGeometryUpdater
update_geometry = ManualGeometryUpdater(self.params)
try:
imagesets = img_object.experiments.imagesets()
update_geometry(imagesets[0])
experiment = img_object.experiments[0]
experiment.beam = imagesets[0].get_beam()
experiment.detector = imagesets[0].get_detector()
except RuntimeError as e:
print("DEBUG: Error updating geometry on {}, {}".format(
img_object.img_path, e))
# Set detector if reference geometry was applied
if self.reference_detector is not None:
try:
from dxtbx.model import Detector
imageset = img_object.experiments[0].imageset
imageset.set_detector(
Detector.from_dict(self.reference_detector.to_dict())
)
img_object.experiments[0].detector = imageset.get_detector()
except Exception as e:
print ('DEBUG: cannot set detector! ', e)
proc_output = []
# **** SPOTFINDING **** #
with util.Capturing() as output:
try:
print ("{:-^100}\n".format(" SPOTFINDING: "))
observed = self.find_spots(img_object.experiments)
img_object.final['spots'] = len(observed)
except Exception as e:
return self.error_handler(e, 'spotfinding', img_object, output)
else:
if (
self.iparams.image_import.image_triage and
len(observed) >= self.iparams.image_import.minimum_Bragg_peaks
):
msg = " FOUND {} SPOTS - IMAGE ACCEPTED!".format(len(observed))
print("{:-^100}\n\n".format(msg))
else:
msg = " FOUND {} SPOTS - IMAGE REJECTED!".format(len(observed))
print("{:-^100}\n\n".format(msg))
e = 'Insufficient spots found ({})!'.format(len(observed))
return self.error_handler(e, 'triage', img_object, output)
proc_output.extend(output)
# Finish if spotfinding is the last processing stage
if 'spotfind' in self.last_stage:
detector = img_object.experiments.unique_detectors()[0]
beam = img_object.experiments.unique_beams()[0]
s1 = flex.vec3_double()
for i in range(len(observed)):
s1.append(detector[observed['panel'][i]].get_pixel_lab_coord(
observed['xyzobs.px.value'][i][0:2]))
two_theta = s1.angle(beam.get_s0())
d = beam.get_wavelength() / (2 * flex.asin(two_theta / 2))
img_object.final['res'] = np.max(d)
img_object.final['lres'] = np.min(d)
return img_object
# **** INDEXING **** #
with util.Capturing() as output:
try:
print ("{:-^100}\n".format(" INDEXING "))
experiments, indexed = self.index(img_object.experiments, observed)
except Exception as e:
return self.error_handler(e, 'indexing', img_object, output)
else:
if indexed:
img_object.final['indexed'] = len(indexed)
print ("{:-^100}\n\n".format(" USED {} INDEXED REFLECTIONS "
"".format(len(indexed))))
else:
img_object.fail = 'failed indexing'
return img_object
# Bravais lattice and reindex
if self.iparams.cctbx_xfel.determine_sg_and_reindex:
try:
print ("{:-^100}\n".format(" DETERMINING SPACE GROUP "))
experiments, indexed = self.pg_and_reindex(indexed, experiments)
img_object.final['indexed'] = len(indexed)
lat = experiments[0].crystal.get_space_group().info()
sg = str(lat).replace(' ', '')
if sg != 'P1':
print ("{:-^100}\n".format(" REINDEXED TO SPACE GROUP {} ".format(sg)))
else:
print ("{:-^100}\n".format(" RETAINED TRICLINIC (P1) SYMMETRY "))
except Exception as e:
return self.error_handler(e, 'indexing', img_object, output)
proc_output.extend(output)
# **** INTEGRATION **** #
with util.Capturing() as output:
try:
experiments, indexed = self.refine(experiments, indexed)
print ("{:-^100}\n".format(" INTEGRATING "))
integrated = self.integrate(experiments, indexed)
except Exception as e:
return self.error_handler(e, 'integration', img_object, output)
else:
if integrated:
img_object.final['integrated'] = len(integrated)
print ("{:-^100}\n\n".format(" FINAL {} INTEGRATED REFLECTIONS "
"".format(len(integrated))))
proc_output.extend(output)
# Filter
if self.iparams.cctbx_xfel.filter.flag_on:
self.selector = Selector(frame=self.frame,
uc_tol=self.iparams.cctbx_xfel.filter.uc_tolerance,
xsys=self.iparams.cctbx_xfel.filter.crystal_system,
pg=self.iparams.cctbx_xfel.filter.pointgroup,
uc=self.iparams.cctbx_xfel.filter.unit_cell,
min_ref=self.iparams.cctbx_xfel.filter.min_reflections,
min_res=self.iparams.cctbx_xfel.filter.min_resolution)
fail, e = self.selector.result_filter()
if fail:
return self.error_handler(e, 'filter', img_object, proc_output)
int_results, log_entry = self.collect_information(img_object=img_object)
# Update final entry with integration results
img_object.final.update(int_results)
# Update image log
log_entry = "\n".join(log_entry)
img_object.log_info.append(log_entry)
if self.write_logs:
with open(img_object.int_log, 'w') as tf:
for i in proc_output:
if 'cxi_version' not in i:
tf.write('\n{}'.format(i))
tf.write('\n{}'.format(log_entry))
return img_object
def run(self):
'''Execute the script.'''
from dials.util import log
from time import time
from libtbx import easy_mp
import copy
# Parse the command line
params, options, all_paths = self.parser.parse_args(
show_diff_phil=False, return_unhandled=True, quick_parse=True)
# Check we have some filenames
if not all_paths:
self.parser.print_help()
return
# Mask validation
for mask_path in params.spotfinder.lookup.mask, params.integration.lookup.mask:
if mask_path is not None and not os.path.isfile(mask_path):
raise Sorry("Mask %s not found" % mask_path)
# Save the options
self.options = options
self.params = params
st = time()
# Configure logging
log.config(params.verbosity,
info='dials.process.log',
debug='dials.process.debug.log')
# Log the diff phil
diff_phil = self.parser.diff_phil.as_str()
if diff_phil is not '':
logger.info('The following parameters have been modified:\n')
logger.info(diff_phil)
for abs_params in self.params.integration.absorption_correction:
if abs_params.apply:
if not (self.params.integration.debug.output
and not self.params.integration.debug.separate_files):
raise Sorry('Shoeboxes must be saved to integration intermediates to apply an absorption correction. '\
+'Set integration.debug.output=True, integration.debug.separate_files=False and '\
+'integration.debug.delete_shoeboxes=True to temporarily store shoeboxes.')
self.load_reference_geometry()
from dials.command_line.dials_import import ManualGeometryUpdater
update_geometry = ManualGeometryUpdater(params)
# Import stuff
logger.info("Loading files...")
pre_import = params.dispatch.pre_import or len(all_paths) == 1
if pre_import:
# Handle still imagesets by breaking them apart into multiple datablocks
# Further handle single file still imagesets (like HDF5) by tagging each
# frame using its index
datablocks = [do_import(path) for path in all_paths]
indices = []
basenames = []
split_datablocks = []
for datablock in datablocks:
for imageset in datablock.extract_imagesets():
paths = imageset.paths()
for i in xrange(len(imageset)):
subset = imageset[i:i + 1]
split_datablocks.append(
DataBlockFactory.from_imageset(subset)[0])
indices.append(i)
basenames.append(
os.path.splitext(os.path.basename(paths[i]))[0])
tags = []
for i, basename in zip(indices, basenames):
if basenames.count(basename) > 1:
tags.append("%s_%05d" % (basename, i))
else:
tags.append(basename)
# Wrapper function
def do_work(i, item_list):
processor = Processor(copy.deepcopy(params),
composite_tag="%04d" % i)
for item in item_list:
try:
for imageset in item[1].extract_imagesets():
update_geometry(imageset)
except RuntimeError as e:
logger.warning(
"Error updating geometry on item %s, %s" %
(str(item[0]), str(e)))
continue
if self.reference_detector is not None:
from dxtbx.model import Detector
for i in range(len(imageset)):
imageset.set_detector(Detector.from_dict(
self.reference_detector.to_dict()),
index=i)
processor.process_datablock(item[0], item[1])
processor.finalize()
iterable = zip(tags, split_datablocks)
else:
basenames = [
os.path.splitext(os.path.basename(filename))[0]
for filename in all_paths
]
tags = []
for i, basename in enumerate(basenames):
if basenames.count(basename) > 1:
tags.append("%s_%05d" % (basename, i))
else:
tags.append(basename)
# Wrapper function
def do_work(i, item_list):
processor = Processor(copy.deepcopy(params),
composite_tag="%04d" % i)
for item in item_list:
tag, filename = item
datablock = do_import(filename)
imagesets = datablock.extract_imagesets()
if len(imagesets) == 0 or len(imagesets[0]) == 0:
logger.info("Zero length imageset in file: %s" %
filename)
return
if len(imagesets) > 1:
raise Abort(
"Found more than one imageset in file: %s" %
filename)
if len(imagesets[0]) > 1:
raise Abort(
"Found a multi-image file. Run again with pre_import=True"
)
try:
update_geometry(imagesets[0])
except RuntimeError as e:
logger.warning(
"Error updating geometry on item %s, %s" %
(tag, str(e)))
continue
if self.reference_detector is not None:
from dxtbx.model import Detector
imagesets[0].set_detector(
Detector.from_dict(
self.reference_detector.to_dict()))
processor.process_datablock(tag, datablock)
processor.finalize()
iterable = zip(tags, all_paths)
# Process the data
if params.mp.method == 'mpi':
from mpi4py import MPI
comm = MPI.COMM_WORLD
rank = comm.Get_rank(
) # each process in MPI has a unique id, 0-indexed
size = comm.Get_size(
) # size: number of processes running in this job
subset = [
item for i, item in enumerate(iterable)
if (i + rank) % size == 0
]
do_work(rank, subset)
else:
from dxtbx.command_line.image_average import splitit
if params.mp.nproc == 1:
do_work(0, iterable)
else:
result = list(
easy_mp.multi_core_run(
myfunction=do_work,
argstuples=list(
enumerate(splitit(iterable, params.mp.nproc))),
nproc=params.mp.nproc))
error_list = [r[2] for r in result]
if error_list.count(None) != len(error_list):
print(
"Some processes failed excecution. Not all images may have processed. Error messages:"
)
for error in error_list:
if error is None: continue
print(error)
# Total Time
logger.info("")
logger.info("Total Time Taken = %f seconds" % (time() - st))
def run(self):
"""Execute the script."""
from dials.util import log
from time import time
from libtbx import easy_mp
import copy
# Parse the command line
params, options, all_paths = self.parser.parse_args(
show_diff_phil=False, return_unhandled=True, quick_parse=True)
# Check we have some filenames
if not all_paths:
self.parser.print_help()
return
# Mask validation
for mask_path in params.spotfinder.lookup.mask, params.integration.lookup.mask:
if mask_path is not None and not os.path.isfile(mask_path):
raise Sorry("Mask %s not found" % mask_path)
# Save the options
self.options = options
self.params = params
st = time()
# Configure logging
#log.config(
# params.verbosity, info="exafel_spotfinding.process.log", debug="exafel.spot_finding.debug.log"
#)
bad_phils = [f for f in all_paths if os.path.splitext(f)[1] == ".phil"]
if len(bad_phils) > 0:
self.parser.print_help()
logger.error(
"Error: the following phil files were not understood: %s" %
(", ".join(bad_phils)))
return
# Log the diff phil
diff_phil = self.parser.diff_phil.as_str()
if diff_phil is not "":
logger.info("The following parameters have been modified:\n")
logger.info(diff_phil)
for abs_params in self.params.integration.absorption_correction:
if abs_params.apply:
if not (self.params.integration.debug.output
and not self.params.integration.debug.separate_files):
raise Sorry(
"Shoeboxes must be saved to integration intermediates to apply an absorption correction. "
+
"Set integration.debug.output=True, integration.debug.separate_files=False and "
+
"integration.debug.delete_shoeboxes=True to temporarily store shoeboxes."
)
self.load_reference_geometry()
from dials.command_line.dials_import import ManualGeometryUpdater
update_geometry = ManualGeometryUpdater(params)
# Import stuff
logger.info("Loading files...")
pre_import = params.dispatch.pre_import or len(all_paths) == 1
if True: #pre_import:
# Handle still imagesets by breaking them apart into multiple experiments
# Further handle single file still imagesets (like HDF5) by tagging each
# frame using its index
experiments = ExperimentList()
for path in all_paths:
experiments.extend(do_import(path, load_models=False))
indices = []
basenames = []
split_experiments = []
for i, imageset in enumerate(experiments.imagesets()):
assert len(imageset) == 1
paths = imageset.paths()
indices.append(i)
basenames.append(
os.path.splitext(os.path.basename(paths[0]))[0])
split_experiments.append(experiments[i:i + 1])
tags = []
for i, basename in zip(indices, basenames):
if basenames.count(basename) > 1:
tags.append("%s_%05d" % (basename, i))
else:
tags.append(basename)
# Wrapper function
def do_work(i, item_list):
processor = SpotFinding_Processor(copy.deepcopy(params),
composite_tag="%04d" % i,
rank=i)
if params.LS49.dump_CBF:
print('READING IN TIMESTAMPS TO DUMP')
# Read in file with timestamps information
processor.timestamps_to_dump = []
for fin in glob.glob(
os.path.join(
self.params.LS49.
path_to_rayonix_crystal_models,
'idx-fee_data*')):
#for fin in glob.glob(os.path.join(self.params.LS49.path_to_rayonix_crystal_models, 'int-0-*')):
int_file = os.path.basename(fin)
ts = int_file[13:30]
processor.timestamps_to_dump.append(ts)
#with open(os.path.join(self.params.output.output_dir,'../timestamps_to_dump.dat'), 'r') as fin:
# for line in fin:
# if line !='\n':
# ts = line.split()[0].strip()
# processor.timestamps_to_dump.append(ts)
from dials.array_family import flex
all_spots_from_rank = flex.reflection_table()
for item in item_list:
try:
assert len(item[1]) == 1
experiment = item[1][0]
experiment.load_models()
imageset = experiment.imageset
update_geometry(imageset)
experiment.beam = imageset.get_beam()
experiment.detector = imageset.get_detector()
except RuntimeError as e:
logger.warning(
"Error updating geometry on item %s, %s" %
(str(item[0]), str(e)))
continue
if self.reference_detector is not None:
from dxtbx.model import Detector
experiment = item[1][0]
imageset = experiment.imageset
imageset.set_detector(
Detector.from_dict(
self.reference_detector.to_dict()))
experiment.detector = imageset.get_detector()
refl_table = processor.process_experiments(
item[0], item[1], item[2])
if refl_table is not None:
all_spots_from_rank.extend(refl_table)
processor.finalize()
return all_spots_from_rank
iterable = zip(tags, split_experiments, indices)
# Process the data
if params.mp.method == 'mpi':
from mpi4py import MPI
comm = MPI.COMM_WORLD
rank = comm.Get_rank(
) # each process in MPI has a unique id, 0-indexed
size = comm.Get_size(
) # size: number of processes running in this job
# Configure the logging
if params.output.logging_dir is None:
info_path = ''
debug_path = ''
else:
import sys
log_path = os.path.join(params.output.logging_dir,
"log_rank%04d.out" % rank)
error_path = os.path.join(params.output.logging_dir,
"error_rank%04d.out" % rank)
print("Redirecting stdout to %s" % log_path)
print("Redirecting stderr to %s" % error_path)
sys.stdout = open(log_path, 'a', buffering=0)
sys.stderr = open(error_path, 'a', buffering=0)
print("Should be redirected now")
info_path = os.path.join(params.output.logging_dir,
"info_rank%04d.out" % rank)
debug_path = os.path.join(params.output.logging_dir,
"debug_rank%04d.out" % rank)
from dials.util import log
print('IOTA_ALL_SPOTS_RANKS_0')
#log.config(params.verbosity, info=info_path, debug=debug_path)
subset = [
item for i, item in enumerate(iterable)
if (i + rank) % size == 0
]
all_spots_from_rank = do_work(rank, subset)
all_spots_rank0 = comm.gather(all_spots_from_rank, root=0)
print('IOTA_ALL_SPOTS_RANKS_1')
exit()
if rank == 0:
from dials.array_family import flex
all_spots = flex.reflection_table()
for ii, refl_table in enumerate(all_spots_rank0):
if refl_table is not None:
all_spots.extend(refl_table)
from libtbx.easy_pickle import dump
#dump('all_spots.pickle', all_spots_rank0)
#dump('all_experiments.pickle', experiments)
#print ('IOTA_ALL_SPOTS_RANKS_2')
#print ('IOTA_ALL_SPOTS_RANKS_3')
from dials.algorithms.spot_finding import per_image_analysis
from six.moves import cStringIO as StringIO
s = StringIO()
# Assuming one datablock. Might be dangerous
# FIXME
from dxtbx.format.cbf_writer import FullCBFWriter
for i, imageset in enumerate(experiments.imagesets()):
print("Number of centroids per image for imageset %i:" % i,
file=s)
#from IPython import embed; embed(); exit()
print('IOTA_ALL_SPOTS_RANKS_4')
stats = custom_stats_imageset(
imageset, all_spots.select(all_spots['img_id'] == i))
n_spots_total = flex.int(stats.n_spots_total)
max_number_of_spots = max(stats.n_spots_total)
for num_spots in range(1, max_number_of_spots + 1):
print("IOTA_NUMBER_OF_SPOTS %d %d" %
(num_spots,
len(
n_spots_total.select(
n_spots_total == num_spots))))
if max_number_of_spots > 0:
# assuming one imageset per experiment here : applicable for stills
ts = imageset.get_image_identifier(0)
xfel_ts = ts[0:4] + ts[5:7] + ts[8:10] + ts[
11:13] + ts[14:16] + ts[17:19] + ts[20:23]
cbf_path = os.path.join(params.output.logging_dir,
'jungfrau_%s.cbf' % xfel_ts)
cbf_writer = FullCBFWriter(imageset=imageset)
cbf_writer.write_cbf(cbf_path)
per_image_analysis.print_table(stats)
logger.info(s.getvalue())
comm.barrier()
else:
do_work(0, iterable)
