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Source code for dials.algorithms.integration.integrator
from __future__ import absolute_import, division, print_function
from dials_algorithms_integration_integrator_ext import *
from dials.algorithms.integration.processor import Processor3D
from dials.algorithms.integration.processor import ProcessorFlat3D
from dials.algorithms.integration.processor import Processor2D
from dials.algorithms.integration.processor import ProcessorSingle2D
from dials.algorithms.integration.processor import ProcessorStills
from dials.algorithms.integration.processor import ProcessorBuilder
from dials.algorithms.integration.processor import job
from dials.algorithms.integration.image_integrator import ImageIntegrator
from dials.util import phil
from dials.util import Sorry
import logging
logger = logging.getLogger(__name__)
[docs]def generate_phil_scope():
"""
Generate the integration phil scope.
:return: The phil scope
"""
import dials.extensions
phil_scope = phil.parse(
"""
integration {
include scope dials.data.lookup.phil_scope
block {
size = auto
.type = float
.help = "The block size in rotation angle (degrees)."
units = *degrees radians frames
.type = choice
.help = "The units of the block size"
threshold = 0.99
.type = float(value_min=0.0, value_max=1.0)
.help = "For block size auto the block size is calculated by sorting"
"reflections by the number of frames they cover and then"
"selecting the block size to be 2*nframes[threshold] such"
"that 100*threshold % of reflections are guarenteed to be"
"fully contained in 1 block"
force = False
.type = bool
.help = "If the number of processors is 1 and force is False, then the"
"number of blocks may be set to 1. If force is True then the"
"block size is always calculated."
max_memory_usage = 0.75
.type = float(value_min=0.0,value_max=1.0)
.help = "The maximum percentage of total physical memory to use for"
"allocating shoebox arrays."
}
use_dynamic_mask = True
.type = bool
.help = "Use dynamic mask if available"
debug {
reference {
filename = "reference_profiles.pickle"
.type = str
.help = "The filename for the reference profiles"
output = False
.type = bool
.help = "Save the reference profiles"
}
during = modelling *integration
.type = choice
.help = "Do debugging during modelling or integration"
output = False
.type = bool
.help = "Save shoeboxes after each processing task."
separate_files = True
.type = bool
.help = "If this is true, the shoeboxes are saved in separate files"
"from the output integrated.pickle file. This is necessary"
"in most cases since the amount of memory used by the"
"shoeboxes is typically greater than the available system"
"memory. If, however, you know that memory is not an issue,"
"you can saved the shoeboxes in the integrated.pickle file"
"by setting this option to False. This only works if the debug"
"output is during integrated and not modelling."
delete_shoeboxes = False
.type = bool
.help = "Delete shoeboxes immediately before saving files. This option"
"in combination with debug.output=True enables intermediate"
"processing steps to make use of shoeboxes."
select = None
.type = reflection_table_selector
.help = "A string specifying the selection. The string should be of the"
"form: select=${COLUMN}[<|<=|==|!=|>=|>]${VALUE}. In addition"
"to the items in the reflection table, the following implicit"
"columns are defined if the necessary data is there:"
" intensity.sum.i_over_sigma"
" intensity.prf.i_over_sigma"
split_experiments = True
.type = bool
.help = "Split shoeboxes into different files"
}
integrator = *auto 3d flat3d 2d single2d stills volume 3d_threaded
.type = choice
.help = "The integrator to use."
.expert_level=3
profile {
fitting = True
.type = bool
.help = "Use profile fitting if available"
validation {
number_of_partitions = 1
.type = int(value_min=1)
.help = "The number of subsamples to take from the reference spots."
"If the value is 1, then no validation is performed."
min_partition_size = 100
.type = int(value_min=1)
.help = "The minimum number of spots to use in each subsample."
}
}
filter
.expert_level = 1
{
min_zeta = 0.05
.help = "Filter the reflections by the value of zeta. A value of less"
"than or equal to zero indicates that this will not be used. A"
"positive value is used as the minimum permissable value."
.type = float(value_min=0.0, value_max=1.0)
max_shoebox_overlap = 1.0
.type = float(value_min=0.0, value_max=1.0)
.help = "Filter reflections whose shoeboxes are overlapped by greater"
"than the requested amount. Note that this is not the"
"percentage of the peak that is overlapped but rather the"
"percentage of the shoebox (background and foreground). This"
"can be useful when the detector is too close and many"
"overlapping reflections are predicted at high resolution"
"causing memory issues."
ice_rings = False
.help = "Set the ice ring flags"
.type = bool
}
include scope dials.algorithms.integration.overlaps_filter.phil_scope
mp {
method = *none drmaa sge lsf pbs
.type = choice
.help = "The cluster method to use"
njobs = 1
.type = int(value_min=1)
.help = "The number of cluster jobs to use"
nproc = 1
.type = int(value_min=1)
.help = "The number of processes to use per cluster job"
}
summation {
detector_gain = 1
.type = float
.help = "Multiplier for variances after integration of still images."
"See Leslie 1999."
}
}
""",
process_includes=True,
)
main_scope = phil_scope.get_without_substitution("integration")
assert len(main_scope) == 1
main_scope = main_scope[0]
main_scope.adopt_scope(dials.extensions.Background.phil_scope())
main_scope.adopt_scope(dials.extensions.Centroid.phil_scope())
return phil_scope
# The integration phil scope
phil_scope = generate_phil_scope()
[docs]def hist(data, width=80, symbol="#", prefix=""):
"""
A utility function to print a histogram of reflections on frames.
:param data: The data to histogram
:param width: The number of characters in each line
:param symbol: The plot symbol
:param prefix: String to prefix to each line
:return: The histogram string
"""
from collections import Counter
from math import log10, floor
assert len(data) > 0, "Need > 0 reflections"
assert width > 0, "Width should be > 0"
count = Counter(data)
count = sorted(count.items())
frame, count = zip(*count)
min_frame = min(frame)
max_frame = max(frame)
min_count = min(count)
max_count = max(count)
assert max_count > 0, "Max should be > 0"
assert min_count >= 0, "Min should be >= 0"
if max_frame == 0:
num_frame_zeros = 1
else:
num_frame_zeros = int(floor(log10(max_frame))) + 1
num_count_zeros = int(floor(log10(max_count))) + 1
assert num_frame_zeros > 0, "Num should be > 0"
assert num_count_zeros > 0, "Num should be > 0"
num_hist = width - (num_frame_zeros + num_count_zeros + 5) - len(prefix)
assert num_hist > 0, "num_hist should be > 0"
fmt = "%s%%-%dd [%%-%dd]: %%s" % (prefix, num_frame_zeros, num_count_zeros)
scale = float(num_hist) / max_count
return "\n".join(
(
fmt % (key, value, int(value * scale) * symbol)
for key, value in zip(frame, count)
)
)
[docs]def frame_hist(bbox, width=80, symbol="#", prefix=""):
"""
A utility function to print a histogram of reflections on frames.
:param bbox: The bounding boxes
:param width: The width of each line
:param symbol: The histogram symbol
:param prefix: A string to prefix to each line
:return: The histogram string
"""
return hist(
[z for b in bbox for z in range(b[4], b[5])],
width=width,
symbol=symbol,
prefix=prefix,
)
[docs]def nframes_hist(bbox, width=80, symbol="#", prefix=""):
"""
A utility function to print a histogram of number of frames.
:param bbox: The bounding boxes
:param width: The width of each line
:param symbol: The histogram symbol
:param prefix: A string to prefix to each line
:return: The histogram string
"""
return hist([b[5] - b[4] for b in bbox], width=width, symbol=symbol, prefix=prefix)
[docs]class Parameters(object):
"""
A class to represent the integration parameters
"""
[docs] class Filter(object):
"""
Filter parameters
"""
def __init__(self):
self.min_zeta = 0.05
self.powder_filter = None
[docs] class Profile(object):
"""
Profile parameters
"""
[docs] class Validation(object):
def __init__(self):
self.number_of_partitions = 2
self.min_partition_size = 100
def __init__(self):
self.fitting = True
self.validation = Parameters.Profile.Validation()
def __init__(self):
"""
Initialize
"""
from dials.algorithms.integration import processor
self.modelling = processor.Parameters()
self.integration = processor.Parameters()
self.filter = Parameters.Filter()
self.profile = Parameters.Profile()
self.debug_reference_filename = "reference_profiles.pickle"
self.debug_reference_output = False
[docs] @staticmethod
def from_phil(params):
"""
Convert the phil parameters
"""
from dials.algorithms.integration import processor
from dials.algorithms.integration.filtering import IceRingFilter
# Init the parameters
result = Parameters()
# Create the multi processing parameters
mp = processor.MultiProcessing()
mp.method = params.mp.method
mp.nproc = params.mp.nproc
mp.njobs = params.mp.njobs
# Set the lookup parameters
lookup = processor.Lookup()
lookup.mask = params.lookup.mask
# Set the block parameters
block = processor.Block()
block.size = params.block.size
block.units = params.block.units
block.threshold = params.block.threshold
block.force = params.block.force
block.max_memory_usage = params.block.max_memory_usage
# Set the modelling processor parameters
result.modelling.mp = mp
result.modelling.lookup = lookup
result.modelling.block = block
if params.debug.during == "modelling":
result.modelling.debug.output = params.debug.output
result.modelling.debug.select = params.debug.select
result.modelling.debug.separate_files = True
# Set the integration processor parameters
result.integration.mp = mp
result.integration.lookup = lookup
result.integration.block = block
if params.debug.during == "integration":
result.integration.debug.output = params.debug.output
result.integration.debug.select = params.debug.select
result.integration.debug.separate_files = params.debug.separate_files
result.integration.summation = params.summation
result.debug_reference_filename = params.debug.reference.filename
result.debug_reference_output = params.debug.reference.output
# Get the min zeta filter
result.filter.min_zeta = params.filter.min_zeta
if params.filter.ice_rings == True:
result.filter.powder_filter = IceRingFilter()
# Get post-integration overlap filtering parameters
result.integration.overlaps_filter = params.overlaps_filter
# Set the profile fitting parameters
result.profile.fitting = params.profile.fitting
result.profile.validation.number_of_partitions = (
params.profile.validation.number_of_partitions
)
result.profile.validation.min_partition_size = (
params.profile.validation.min_partition_size
)
# Return the result
return result
[docs]class InitializerRot(object):
"""
A pre-processing class for oscillation data.
"""
def __init__(self, experiments, params):
"""
Initialise the pre-processor.
"""
self.experiments = experiments
self.params = params
def __call__(self, reflections):
"""
Do some pre-processing.
"""
from dials.array_family import flex
# Compute some reflection properties
reflections.compute_zeta_multi(self.experiments)
reflections.compute_d(self.experiments)
reflections.compute_bbox(self.experiments)
# Filter the reflections by zeta
mask = flex.abs(reflections["zeta"]) < self.params.filter.min_zeta
num_ignore = mask.count(True)
reflections.set_flags(mask, reflections.flags.dont_integrate)
# Filter the reflections by powder ring
if self.params.filter.powder_filter is not None:
mask = self.params.filter.powder_filter(reflections["d"])
reflections.set_flags(mask, reflections.flags.in_powder_ring)
[docs]class InitializerStills(object):
"""
A pre-processing class for stills data.
"""
def __init__(self, experiments, params):
"""
Initialise the pre-processor.
"""
self.experiments = experiments
self.params = params
def __call__(self, reflections):
"""
Do some pre-processing.
"""
from dials.array_family import flex
# Compute some reflection properties
reflections.compute_d(self.experiments)
reflections.compute_bbox(self.experiments)
# Check the bounding boxes are all 1 frame in width
z0, z1 = reflections["bbox"].parts()[4:6]
assert (z1 - z0).all_eq(1), "bbox is invalid"
# Filter the reflections by powder ring
if self.params.filter.powder_filter is not None:
mask = self.params.filter.powder_filter(reflections["d"])
reflections.set_flags(mask, reflections.flags.in_powder_ring)
[docs]class FinalizerBase(object):
def __init__(self, reflections, experiments, params):
"""
Initialise the post processor.
"""
self.reflections = reflections
self.experiments = experiments
self.params = params
def __call__(self):
overlaps_scope = self.params.integration.overlaps_filter
if True in [
overlaps_scope.foreground_foreground.enable,
overlaps_scope.foreground_background.enable,
]:
from dials.algorithms.integration.overlaps_filter import (
OverlapsFilterMultiExpt,
)
overlaps_filter = OverlapsFilterMultiExpt(
self.reflections, self.experiments
)
if overlaps_scope.foreground_foreground.enable:
overlaps_filter.remove_foreground_foreground_overlaps()
if overlaps_scope.foreground_background.enable:
overlaps_filter.remove_foreground_background_overlaps()
self.reflections = overlaps_filter.refl
[docs]class FinalizerRot(FinalizerBase):
"""
A post-processing class for oscillation data.
"""
def __call__(self):
"""
Do some post processing.
"""
super(FinalizerRot, self).__call__()
# Compute the corrections
self.reflections.compute_corrections(self.experiments)
[docs]class FinalizerStills(FinalizerBase):
"""
A post-processing class for stills data.
"""
def __call__(self):
"""
Do some post processing.
"""
super(FinalizerStills, self).__call__()
integrated = self.reflections
# Select only those reflections which were integrated
if "intensity.prf.variance" in integrated:
selection = integrated.get_flags(integrated.flags.integrated, all=True)
else:
selection = integrated.get_flags(integrated.flags.integrated_sum)
integrated = integrated.select(selection)
len_all = len(integrated)
integrated = integrated.select(
~integrated.get_flags(integrated.flags.foreground_includes_bad_pixels)
)
logger.info(
"Filtering %d reflections with at least one bad foreground pixel out of %d"
% (len_all - len(integrated), len_all)
)
# verify sigmas are sensible
if "intensity.prf.value" in integrated:
if (integrated["intensity.prf.variance"] <= 0).count(True) > 0:
raise Sorry(
"Found negative variances (prf). Are bad pixels properly masked out?"
)
if "intensity.sum.value" in integrated:
if (integrated["intensity.sum.variance"] <= 0).count(True) > 0:
if (integrated["intensity.sum.variance"] < 0).count(True) > 0:
raise Sorry(
"Found negative variances (sum). Are bad pixels properly masked out?"
)
n = (integrated["intensity.sum.variance"] == 0).count(True)
sel = (integrated["intensity.sum.variance"] == 0) & (
integrated["intensity.sum.value"] == 0
)
if n == sel.count(True):
logger.info(
"Filtering %d reflections with no integrated signal (sum and variance = 0) out of %d"
% (n, len(integrated))
)
integrated = integrated.select(
integrated["intensity.sum.variance"] > 0
)
else:
raise Sorry(
"Found reflections with variances == 0 but summed signal != 0"
)
# apply detector gain to summation variances
integrated[
"intensity.sum.variance"
] *= self.params.integration.summation.detector_gain
if "background.sum.value" in integrated:
if (integrated["background.sum.variance"] < 0).count(True) > 0:
raise Sorry(
"Found negative variances (background sum). Are bad pixels properly masked out?"
)
if (integrated["background.sum.variance"] == 0).count(True) > 0:
logger.info(
"Filtering %d reflections with zero background variance"
% ((integrated["background.sum.variance"] == 0).count(True))
)
integrated = integrated.select(
integrated["background.sum.variance"] > 0
)
# apply detector gain to background summation variances
integrated[
"background.sum.variance"
] *= self.params.integration.summation.detector_gain
self.reflections = integrated
[docs]class ProfileModellerExecutor(Executor):
"""
The class to do profile modelling calculations
"""
def __init__(self, experiments, profile_fitter):
"""
Initialise the executor
:param experiments: The experiment list
"""
self.experiments = experiments
self.profile_fitter = profile_fitter
super(ProfileModellerExecutor, self).__init__()
[docs] def initialize(self, frame0, frame1, reflections):
"""
Initialise the processing for a job
:param frame0: The first frame in the job
:param frame1: The last frame in the job
:param reflections: The reflections that will be processed
"""
# Get some info
EPS = 1e-7
full_value = 0.997300203937 - EPS
fully_recorded = reflections["partiality"] > full_value
npart = fully_recorded.count(False)
nfull = fully_recorded.count(True)
nice = reflections.get_flags(reflections.flags.in_powder_ring).count(True)
ntot = len(reflections)
# Write some output
logger.info(" Beginning modelling job %d" % job.index)
logger.info("")
logger.info(" Frames: %d -> %d" % (frame0, frame1))
logger.info("")
logger.info(" Number of reflections")
logger.info(" Partial: %d" % npart)
logger.info(" Full: %d" % nfull)
logger.info(" In ice ring: %d" % nice)
logger.info(" Total: %d" % ntot)
logger.info("")
# Print a histogram of reflections on frames
if frame1 - frame0 > 1:
logger.info(
" The following histogram shows the number of reflections predicted"
)
logger.info(" to have all or part of their intensity on each frame.")
logger.info("")
logger.info(frame_hist(reflections["bbox"], prefix=" ", symbol="*"))
logger.info("")
[docs] def process(self, frame, reflections):
"""
Process the data
:param frame: The frame being processed
:param reflections: The reflections to process
"""
from dials.array_family import flex
# Check if pixels are overloaded
reflections.is_overloaded(self.experiments)
# Compute the shoebox mask
reflections.compute_mask(self.experiments)
# Process the data
reflections.compute_background(self.experiments)
reflections.compute_centroid(self.experiments)
reflections.compute_summed_intensity()
# Do the profile modelling
self.profile_fitter.model(reflections)
# Print some info
fmt = " Modelled % 5d / % 5d reflection profiles on image %d"
nmod = reflections.get_flags(reflections.flags.used_in_modelling).count(True)
ntot = len(reflections)
logger.info(fmt % (nmod, ntot, frame))
def __getinitargs__(self):
"""
Support for pickling
"""
return (self.experiments, self.profile_fitter)
[docs]class ProfileValidatorExecutor(Executor):
"""
The class to do profile validation calculations
"""
def __init__(self, experiments, profile_fitter):
"""
Initialise the executor
:param experiments: The experiment list
"""
self.experiments = experiments
self.profile_fitter = profile_fitter
super(ProfileValidatorExecutor, self).__init__()
[docs] def initialize(self, frame0, frame1, reflections):
"""
Initialise the processing for a job
:param frame0: The first frame in the job
:param frame1: The last frame in the job
:param reflections: The reflections that will be processed
"""
# Get some info
EPS = 1e-7
full_value = 0.997300203937 - EPS
fully_recorded = reflections["partiality"] > full_value
npart = fully_recorded.count(False)
nfull = fully_recorded.count(True)
nice = reflections.get_flags(reflections.flags.in_powder_ring).count(True)
ntot = len(reflections)
# Write some output
logger.info(" Beginning modelling job %d" % job.index)
logger.info("")
logger.info(" Frames: %d -> %d" % (frame0, frame1))
logger.info("")
logger.info(" Number of reflections")
logger.info(" Partial: %d" % npart)
logger.info(" Full: %d" % nfull)
logger.info(" In ice ring: %d" % nice)
logger.info(" Total: %d" % ntot)
logger.info("")
# Print a histogram of reflections on frames
if frame1 - frame0 > 1:
logger.info(
" The following histogram shows the number of reflections predicted"
)
logger.info(" to have all or part of their intensity on each frame.")
logger.info("")
logger.info(frame_hist(reflections["bbox"], prefix=" ", symbol="*"))
logger.info("")
self.results = None
[docs] def process(self, frame, reflections):
"""
Process the data
:param frame: The frame being processed
:param reflections: The reflections to process
"""
from dials.array_family import flex
# Check if pixels are overloaded
reflections.is_overloaded(self.experiments)
# Compute the shoebox mask
reflections.compute_mask(self.experiments)
# Process the data
reflections.compute_background(self.experiments)
reflections.compute_centroid(self.experiments)
reflections.compute_summed_intensity()
# Do the profile validation
self.results = self.profile_fitter.validate(reflections)
# Print some info
fmt = " Validated % 5d / % 5d reflection profiles on image %d"
nmod = reflections.get_flags(reflections.flags.used_in_modelling).count(True)
ntot = len(reflections)
logger.info(fmt % (nmod, ntot, frame))
def __getinitargs__(self):
"""
Support for pickling
"""
return (self.experiments, self.profile_fitter)
[docs]class IntegratorExecutor(Executor):
"""
The class to process the integration data
"""
def __init__(self, experiments, profile_fitter=None):
"""
Initialize the executor
:param experiments: The experiment list
"""
self.experiments = experiments
self.overlaps = None
self.profile_fitter = profile_fitter
super(IntegratorExecutor, self).__init__()
[docs] def initialize(self, frame0, frame1, reflections):
"""
Initialize the processing for the job
:param frame0: The first frame to process
:param frame1: The last frame to process
:param reflections: The reflections to process
"""
# Get some info
EPS = 1e-7
full_value = 0.997300203937 - EPS
fully_recorded = reflections["partiality"] > full_value
npart = fully_recorded.count(False)
nfull = fully_recorded.count(True)
nice = reflections.get_flags(reflections.flags.in_powder_ring).count(True)
nint = reflections.get_flags(reflections.flags.dont_integrate).count(False)
ntot = len(reflections)
# Write some output
logger.info(" Beginning integration job %d" % job.index)
logger.info("")
logger.info(" Frames: %d -> %d" % (frame0, frame1))
logger.info("")
logger.info(" Number of reflections")
logger.info(" Partial: %d" % npart)
logger.info(" Full: %d" % nfull)
logger.info(" In ice ring: %d" % nice)
logger.info(" Integrate: %d" % nint)
logger.info(" Total: %d" % ntot)
logger.info("")
# Print a histogram of reflections on frames
if frame1 - frame0 > 1:
logger.info(
" The following histogram shows the number of reflections predicted"
)
logger.info(" to have all or part of their intensity on each frame.")
logger.info("")
logger.info(frame_hist(reflections["bbox"], prefix=" ", symbol="*"))
logger.info("")
# Find any overlaps
self.overlaps = reflections.find_overlaps(self.experiments)
[docs] def process(self, frame, reflections):
"""
Process the reflections on a frame
:param frame: The frame to process
:param reflections: The reflections to process
"""
from dials.algorithms.shoebox import MaskCode
# Check if pixels are overloaded
reflections.is_overloaded(self.experiments)
# Compute the shoebox mask
reflections.compute_mask(self.experiments)
# Check for invalid pixels in foreground/background
reflections.contains_invalid_pixels()
# Process the data
reflections.compute_background(self.experiments)
reflections.compute_centroid(self.experiments)
reflections.compute_summed_intensity()
if self.profile_fitter:
reflections.compute_fitted_intensity(self.profile_fitter)
# from matplotlib import pylab
# from dials.array_family import flex
# I = reflections['intensity.sum.value']
# F = reflections.get_flags(reflections.flags.integrated_sum)
# A = flex.size_t(range(len(reflections)))
# A = A.select(F)
# I = I.select(F)
# index = flex.max_index(I)
# index = A[index]
# sbox = reflections['shoebox'][index]
# zmin, zmax = sbox.bbox[4:6]
# zind = int((zmin + zmax) / 2)
# image1 = sbox.background.as_numpy_array().sum(axis=0)
# image2 = sbox.data.as_numpy_array().sum(axis=0)
# vmin=image1.min()#min([image1.min(), image2.min()])
# vmax=image1.max()#min([image1.max(), image2.max()])
# print image1.min(), image1.max(), image2.min(), image2.max()
# pylab.subplot(121)
# pylab.imshow(image1, interpolation='none', vmin=vmin, vmax=vmax)
# pylab.subplot(122)
# pylab.imshow(image2, interpolation='none', vmin=vmin, vmax=vmax)
# pylab.show()
# Compute the number of background/foreground pixels
sbox = reflections["shoebox"]
code1 = MaskCode.Valid
code2 = MaskCode.Background | code1
code3 = MaskCode.BackgroundUsed | code2
code4 = MaskCode.Foreground | code1
reflections["num_pixels.valid"] = sbox.count_mask_values(code1)
reflections["num_pixels.background"] = sbox.count_mask_values(code2)
reflections["num_pixels.background_used"] = sbox.count_mask_values(code3)
reflections["num_pixels.foreground"] = sbox.count_mask_values(code4)
# Print some info
fmt = " Integrated % 5d (sum) + % 5d (prf) /% 5d reflections on image %d"
nsum = reflections.get_flags(reflections.flags.integrated_sum).count(True)
nprf = reflections.get_flags(reflections.flags.integrated_prf).count(True)
ntot = len(reflections)
logger.info(fmt % (nsum, nprf, ntot, frame))
def __getinitargs__(self):
"""
Support for pickling
"""
return (self.experiments, self.profile_fitter)
[docs]class Integrator(object):
"""
The integrator class
"""
def __init__(self, experiments, reflections, params):
"""
Initialize the integrator
:param experiments: The experiment list
:param reflections: The reflections to process
:param params: The parameters to use
"""
# Save some stuff
self.experiments = experiments
self.reflections = reflections
self.params = Parameters.from_phil(params.integration)
self.profile_model_report = None
self.integration_report = None
[docs] def integrate(self):
"""
Integrate the data
"""
from dials.algorithms.integration.report import IntegrationReport
from dials.algorithms.integration.report import ProfileModelReport
from dials.algorithms.integration.report import ProfileValidationReport
from dials.util.command_line import heading
from dials.util import pprint
from random import shuffle, seed
from math import floor, ceil
from dials.array_family import flex
from dials.algorithms.profile_model.modeller import MultiExpProfileModeller
from dials.algorithms.integration.validation import (
ValidatedMultiExpProfileModeller,
)
# Ensure we get the same random sample each time
seed(0)
# Init the report
self.profile_model_report = None
self.integration_report = None
# Heading
logger.info("=" * 80)
logger.info("")
logger.info(heading("Processing reflections"))
logger.info("")
# Create summary format
fmt = (
" Processing the following experiments:\n"
"\n"
" Experiments: %d\n"
" Beams: %d\n"
" Detectors: %d\n"
" Goniometers: %d\n"
" Scans: %d\n"
" Crystals: %d\n"
" Imagesets: %d\n"
)
# Print the summary
logger.info(
fmt
% (
len(self.experiments),
len(self.experiments.beams()),
len(self.experiments.detectors()),
len(self.experiments.goniometers()),
len(self.experiments.scans()),
len(self.experiments.crystals()),
len(self.experiments.imagesets()),
)
)
# Initialize the reflections
initialize = self.InitializerClass(self.experiments, self.params)
initialize(self.reflections)
# Check if we want to do some profile fitting
fitting_class = [e.profile.fitting_class() for e in self.experiments]
fitting_avail = all(c is not None for c in fitting_class)
if self.params.profile.fitting and fitting_avail:
profile_fitting = True
profile_fitter = None
else:
profile_fitting = False
profile_fitter = None
# Do profile modelling
if profile_fitting:
logger.info("=" * 80)
logger.info("")
logger.info(heading("Modelling reflection profiles"))
logger.info("")
# Get the selection
selection = self.reflections.get_flags(
self.reflections.flags.reference_spot
)
# Get the reference spots
reference = self.reflections.select(selection)
# Check if we need to skip
if len(reference) == 0:
logger.info(
"** Skipping profile modelling - no reference profiles given **"
)
else:
# Try to set up the validation
if self.params.profile.validation.number_of_partitions > 1:
n = len(reference)
k_max = int(
floor(n / self.params.profile.validation.min_partition_size)
)
if k_max < self.params.profile.validation.number_of_partitions:
num_folds = k_max
else:
num_folds = self.params.profile.validation.number_of_partitions
if num_folds > 1:
indices = (list(range(num_folds)) * int(ceil(n / num_folds)))[
0:n
]
shuffle(indices)
reference["profile.index"] = flex.size_t(indices)
if num_folds < 1:
num_folds = 1
else:
num_folds = 1
# Create the profile fitter
profile_fitter = ValidatedMultiExpProfileModeller()
for i in range(num_folds):
profile_fitter_single = MultiExpProfileModeller() # (num_folds)
for expr in self.experiments:
profile_fitter_single.add(expr.profile.fitting_class()(expr))
profile_fitter.add(profile_fitter_single)
# Create the data processor
executor = ProfileModellerExecutor(self.experiments, profile_fitter)
processor = ProcessorBuilder(
self.ProcessorClass,
self.experiments,
reference,
self.params.modelling,
).build()
processor.executor = executor
# Process the reference profiles
reference, profile_fitter_list, time_info = processor.process()
# Set the reference spots info
# self.reflections.set_selected(selection, reference)
# Finalize the profile models for validation
assert len(profile_fitter_list) > 0, "No profile fitters"
profile_fitter = None
for index, pf in profile_fitter_list.iteritems():
if pf is None:
continue
if profile_fitter is None:
profile_fitter = pf
else:
profile_fitter.accumulate(pf)
profile_fitter.finalize()
# Get the finalized modeller
finalized_profile_fitter = profile_fitter.finalized_model()
# Print profiles
if self.params.debug_reference_output:
reference_debug = []
for i in range(len(finalized_profile_fitter)):
m = finalized_profile_fitter[i]
p = []
for j in range(len(m)):
try:
p.append((m.data(j), m.mask(j)))
except Exception:
p.append(None)
reference_debug.append(p)
with open(self.params.debug_reference_filename, "wb") as outfile:
import six.moves.cPickle as pickle
pickle.dump(reference_debug, outfile)
for i in range(len(finalized_profile_fitter)):
m = finalized_profile_fitter[i]
logger.debug("")
logger.debug("Profiles for experiment %d" % i)
for j in range(len(m)):
logger.debug("Profile %d" % j)
try:
logger.debug(pprint.profile3d(m.data(j)))
except Exception:
logger.debug("** NO PROFILE **")
# Print the modeller report
self.profile_model_report = ProfileModelReport(
self.experiments, finalized_profile_fitter, reference
)
logger.info("")
logger.info(self.profile_model_report.as_str(prefix=" "))
# Print the time info
logger.info("")
logger.info("Timing information for reference profile formation")
logger.info(str(time_info))
logger.info("")
# If we have more than 1 fold then do the validation
if num_folds > 1:
# Create the data processor
executor = ProfileValidatorExecutor(
self.experiments, profile_fitter
)
processor = ProcessorBuilder(
self.ProcessorClass,
self.experiments,
reference,
self.params.modelling,
).build()
processor.executor = executor
# Process the reference profiles
reference, validation, time_info = processor.process()
# Print the modeller report
self.profile_validation_report = ProfileValidationReport(
self.experiments, profile_fitter, reference, num_folds
)
logger.info("")
logger.info(self.profile_validation_report.as_str(prefix=" "))
# Print the time info
logger.info("")
logger.info("Timing information for reference profile validation")
logger.info(str(time_info))
logger.info("")
# Set to the finalized fitter
profile_fitter = finalized_profile_fitter
logger.info("=" * 80)
logger.info("")
logger.info(heading("Integrating reflections"))
logger.info("")
# Create the data processor
executor = IntegratorExecutor(self.experiments, profile_fitter)
processor = ProcessorBuilder(
self.ProcessorClass,
self.experiments,
self.reflections,
self.params.integration,
).build()
processor.executor = executor
# Process the reflections
self.reflections, _, time_info = processor.process()
# Finalize the reflections
finalize = self.FinalizerClass(self.reflections, self.experiments, self.params)
finalize()
self.reflections = finalize.reflections
self.experiments = finalize.experiments
# Create the integration report
self.integration_report = IntegrationReport(self.experiments, self.reflections)
logger.info("")
logger.info(self.integration_report.as_str(prefix=" "))
# Print the time info
logger.info("Timing information for integration")
logger.info(str(time_info))
logger.info("")
# Return the reflections
return self.reflections
[docs] def report(self):
"""
Return the report of the processing
"""
from dials.util.report import Report
result = Report()
if self.profile_model_report is not None:
result.combine(self.profile_model_report)
result.combine(self.integration_report)
return result
[docs] def summary(self, block_size, block_size_units):
""" Print a summary of the integration stuff. """
from libtbx.table_utils import format as table
from dials.util.command_line import heading
# Compute the task table
if self._experiments.all_stills():
rows = [["#", "Group", "Frame From", "Frame To"]]
for i in range(len(self)):
job = self._manager.job(i)
group = job.index()
f0, f1 = job.frames()
rows.append([str(i), str(group), str(f0), str(f1)])
elif self._experiments.all_sweeps():
rows = [["#", "Group", "Frame From", "Frame To", "Angle From", "Angle To"]]
for i in range(len(self)):
job = self._manager.job(i)
group = job.index()
expr = job.expr()
f0, f1 = job.frames()
scan = self._experiments[expr[0]].scan
p0 = scan.get_angle_from_array_index(f0)
p1 = scan.get_angle_from_array_index(f1)
rows.append([str(i), str(group), str(f0), str(f1), str(p0), str(p1)])
else:
raise RuntimeError("Experiments must be all sweeps or all stills")
task_table = table(rows, has_header=True, justify="right", prefix=" ")
[docs]class Integrator3D(Integrator):
"""
Integrator for 3D algorithms
"""
InitializerClass = InitializerRot
ProcessorClass = Processor3D
FinalizerClass = FinalizerRot
[docs]class IntegratorFlat3D(Integrator):
"""
Integrator for flattened 3D algorithms
"""
InitializerClass = InitializerRot
ProcessorClass = ProcessorFlat3D
FinalizerClass = FinalizerRot
[docs]class Integrator2D(Integrator):
"""
Integrator for 2D algorithms
"""
InitializerClass = InitializerRot
ProcessorClass = Processor2D
FinalizerClass = FinalizerRot
[docs]class IntegratorSingle2D(Integrator):
"""
Integrator for 2D algorithms on a single image
"""
InitializerClass = InitializerRot
ProcessorClass = ProcessorSingle2D
FinalizerClass = FinalizerRot
[docs]class IntegratorStills(Integrator):
"""
Integrator for still algorithms
"""
InitializerClass = InitializerStills
ProcessorClass = ProcessorStills
FinalizerClass = FinalizerStills
[docs]class Integrator3DThreaded(object):
"""
Integrator for 3D algorithms
"""
def __init__(self, experiments, reflections, params):
"""
Initialize the integrator
:param experiments: The experiment list
:param reflections: The reflections to process
:param params: The parameters to use
"""
# Save some stuff
self.experiments = experiments
self.reflections = reflections
self.params = params
self.profile_model_report = None
self.integration_report = None
[docs] def initialise(self):
"""
Initialise the integrator
"""
from dials.array_family import flex
# Compute some reflection properties
self.reflections.compute_zeta_multi(self.experiments)
self.reflections.compute_d(self.experiments)
self.reflections.compute_bbox(self.experiments)
# Filter the reflections by zeta
mask = (
flex.abs(self.reflections["zeta"]) < self.params.integration.filter.min_zeta
)
num_ignore = mask.count(True)
self.reflections.set_flags(mask, self.reflections.flags.dont_integrate)
# Filter the reflections by powder ring
# if self.params.integration.filter.powder_filter is not None:
# mask = self.params.integration.filter.powder_filter(self.reflections['d'])
# self.reflections.set_flags(mask, self.reflections.flags.in_powder_ring)
[docs] def finalise(self):
"""
Finalise the integrator
"""
# Compute the corrections
self.reflections.compute_corrections(self.experiments)
[docs] def integrate(self):
"""
Integrate the data
"""
from dials.algorithms.integration.parallel_integrator import (
ReferenceCalculatorProcessor,
)
from dials.algorithms.integration.parallel_integrator import IntegratorProcessor
from dials.algorithms.integration.report import IntegrationReport
from dials.algorithms.integration.report import ProfileModelReport
from dials.util.command_line import heading
from dials.util import pprint
from random import shuffle, seed
from math import floor, ceil
from dials.array_family import flex
# Init the report
self.profile_model_report = None
self.integration_report = None
# Heading
logger.info("=" * 80)
logger.info("")
logger.info(heading("Processing reflections"))
logger.info("")
# Create summary format
fmt = (
" Processing the following experiments:\n"
"\n"
" Experiments: %d\n"
" Beams: %d\n"
" Detectors: %d\n"
" Goniometers: %d\n"
" Scans: %d\n"
" Crystals: %d\n"
" Imagesets: %d\n"
)
# Print the summary
logger.info(
fmt
% (
len(self.experiments),
len(self.experiments.beams()),
len(self.experiments.detectors()),
len(self.experiments.goniometers()),
len(self.experiments.scans()),
len(self.experiments.crystals()),
len(self.experiments.imagesets()),
)
)
# Do the initialisation
self.initialise()
# Do profile modelling
if self.params.integration.profile.fitting:
logger.info("=" * 80)
logger.info("")
logger.info(heading("Modelling reflection profiles"))
logger.info("")
# Compute the reference profiles
reference_calculator = ReferenceCalculatorProcessor(
experiments=self.experiments,
reflections=self.reflections,
params=self.params,
)
# Get the reference profiles
self.reference_profiles = reference_calculator.profiles()
# Print the modeller report
# self.profile_model_report = ProfileModelReport(
# self.experiments,
# reference_profiles,
# reference)
# logger.info("")
# logger.info(self.profile_model_report.as_str(prefix=' '))
# Print the time info
# logger.info("")
# logger.info("Timing information for reference profile formation")
# logger.info(str(time_info))
# logger.info("")
else:
# Set reference profiles to None
self.reference_profiles = None
logger.info("=" * 80)
logger.info("")
logger.info(heading("Integrating reflections"))
logger.info("")
integrator = IntegratorProcessor(
experiments=self.experiments,
reflections=self.reflections,
reference=self.reference_profiles,
params=self.params,
)
# Process the reflections
self.reflections = integrator.reflections()
# Do the finalisation
self.finalise()
# Create the integration report
self.integration_report = IntegrationReport(self.experiments, self.reflections)
logger.info("")
logger.info(self.integration_report.as_str(prefix=" "))
# Print the time info
# logger.info("Timing information for integration")
# logger.info(str(time_info))
# logger.info("")
# Return the reflections
return self.reflections
[docs] def report(self):
"""
Return the report of the processing
"""
from dials.util.report import Report
result = Report()
if self.profile_model_report is not None:
result.combine(self.profile_model_report)
result.combine(self.integration_report)
return result
[docs] def summary(self, block_size, block_size_units):
""" Print a summary of the integration stuff. """
from libtbx.table_utils import format as table
from dials.util.command_line import heading
# Compute the task table
if self._experiments.all_stills():
rows = [["#", "Group", "Frame From", "Frame To"]]
for i in range(len(self)):
job = self._manager.job(i)
group = job.index()
f0, f1 = job.frames()
rows.append([str(i), str(group), str(f0), str(f1)])
elif self._experiments.all_sweeps():
rows = [["#", "Group", "Frame From", "Frame To", "Angle From", "Angle To"]]
for i in range(len(self)):
job = self._manager.job(i)
group = job.index()
expr = job.expr()
f0, f1 = job.frames()
scan = self._experiments[expr[0]].scan
p0 = scan.get_angle_from_array_index(f0)
p1 = scan.get_angle_from_array_index(f1)
rows.append([str(i), str(group), str(f0), str(f1), str(p0), str(p1)])
else:
raise RuntimeError("Experiments must be all sweeps or all stills")
task_table = table(rows, has_header=True, justify="right", prefix=" ")
[docs]class IntegratorFactory(object):
"""
A factory for creating integrators.
"""
[docs] @staticmethod
def create(params, experiments, reflections):
"""
Create the integrator from the input configuration.
:param params: The input phil parameters
:param experiments: The list of experiments
:param reflections: The reflections to integrate
:return: The integrator class
"""
from dials.algorithms.integration.filtering import IceRingFilter
import dials.extensions
from dials.array_family import flex
from dials.util import Sorry
import six.moves.cPickle as pickle
# Check each experiment has an imageset
for exp in experiments:
if exp.imageset is None:
raise Sorry(
"""
One or more experiment does not contain an imageset. Access to the
image data is crucial for integration.
"""
)
# Read the mask in if necessary
if params.integration.lookup.mask is not None:
if isinstance(params.integration.lookup.mask, str):
with open(params.integration.lookup.mask, "rb") as infile:
params.integration.lookup.mask = pickle.load(infile)
# Initialise the strategy classes
BackgroundAlgorithm = dials.extensions.Background.load(
params.integration.background.algorithm
)
CentroidAlgorithm = dials.extensions.Centroid.load(
params.integration.centroid.algorithm
)
# Set the algorithms in the reflection table
flex.reflection_table._background_algorithm = flex.strategy(
BackgroundAlgorithm, params
)
flex.reflection_table._centroid_algorithm = flex.strategy(
CentroidAlgorithm, params
)
# Get the classes we need
if params.integration.integrator == "auto":
if experiments.all_stills():
params.integration.integrator = "stills"
else:
params.integration.integrator = "3d"
if params.integration.integrator == "3d":
IntegratorClass = Integrator3D
elif params.integration.integrator == "flat3d":
IntegratorClass = IntegratorFlat3D
elif params.integration.integrator == "2d":
IntegratorClass = Integrator2D
elif params.integration.integrator == "single2d":
IntegratorClass = IntegratorSingle2D
elif params.integration.integrator == "stills":
IntegratorClass = IntegratorStills
elif params.integration.integrator == "volume":
IntegratorClass = IntegratorVolume
elif params.integration.integrator == "3d_threaded":
IntegratorClass = Integrator3DThreaded
else:
raise RuntimeError("Unknown integration type")
# Remove scan if stills
if experiments.all_stills():
for experiment in experiments:
experiment.scan = None
# Return an instantiation of the class
return IntegratorClass(experiments, reflections, params)
