From 0090bb5b61cb2e3e4e4b06c7a713232b642e7aaf Mon Sep 17 00:00:00 2001 From: James Beilsten-Edmands <30625594+jbeilstenedmands@users.noreply.github.com> Date: Mon, 14 Oct 2024 09:56:26 +0100 Subject: [PATCH] Fix bad merge --- src/dials/algorithms/correlation/analysis.py | 7 -- src/dials/algorithms/scaling/scaleit.py | 75 -------------------- 2 files changed, 82 deletions(-) delete mode 100644 src/dials/algorithms/scaling/scaleit.py diff --git a/src/dials/algorithms/correlation/analysis.py b/src/dials/algorithms/correlation/analysis.py index 1bd25789ab..81a159a998 100644 --- a/src/dials/algorithms/correlation/analysis.py +++ b/src/dials/algorithms/correlation/analysis.py @@ -48,11 +48,6 @@ absolute_angle_tolerance = 2 .type = float(value_min=0) .help = "Datasets are only accepted if unit cell angles fall within this absolute tolerance of the median cell angles." -<<<<<<< HEAD - -min_reflections = 10 - .type = int(value_min=1) - .help = "The minimum number of reflections per experiment." dimensionality_assessment { outlier_rejection = True @@ -71,8 +66,6 @@ .type = float(value_min=0, value_max=1) .help = "Buffer for minimum number of points required for a cluster in OPTICS algorithm: min_points=(number_of_datasets/number_of_dimensions)*buffer" } -======= ->>>>>>> 10544d54f (Remove duplicate from phil scope) """, process_includes=True, ) diff --git a/src/dials/algorithms/scaling/scaleit.py b/src/dials/algorithms/scaling/scaleit.py deleted file mode 100644 index ef736c06b7..0000000000 --- a/src/dials/algorithms/scaling/scaleit.py +++ /dev/null @@ -1,75 +0,0 @@ -mtz1 = "merged_3.mtz" -mtz2 = "merged_1.mtz" -expts = "scaled.expt" - -anomalous = False - -from dials.array_family import flex -from dxtbx.model import Experiment, ExperimentList -from dials.util.reference import intensities_from_reference_data_file -from iotbx.mtz.crystal_symmetry_from_mtz import extract_from -from dxtbx.model import Crystal -from iotbx import mtz -from dxtbx.serialize import load -elist = load.experiment_list(expts) -from copy import deepcopy -from unittest.mock import Mock -from dials.algorithms.scaling.model.model import KBScalingModel -from dxtbx.util import ersatz_uuid4 - -from dials.util.options import ArgumentParser -from libtbx import Auto, phil -import logging -from dials.util import log -log.config() -logger = logging.getLogger("dials") - -def datafiles_from_mtz(mtzfile, id_=0): - intensities = intensities_from_reference_data_file(mtzfile) - if anomalous: - intensities = intensities.as_non_anomalous_array().merge_equivalents().array() - table = flex.reflection_table() - table["intensity"] = intensities.data() - table["miller_index"] = intensities.indices() - table["id"] = flex.int(table.size(), id_) - table["d"] = intensities.d_spacings().data() - table["variance"] = intensities.sigmas() ** 2 - table.set_flags(flex.bool(table.size(), False), table.flags.bad_for_scaling) - table.set_flags(flex.bool(table.size(), True), table.flags.integrated) - - expt = Experiment() - expt.crystal = deepcopy(elist[0].crystal) - phil_scope = phil.parse( - """ - include scope dials.algorithms.scaling.scaling_options.phil_scope - include scope dials.algorithms.scaling.model.model.model_phil_scope - include scope dials.algorithms.scaling.scaling_refiner.scaling_refinery_phil_scope -""", - process_includes=True, - ) - parser = ArgumentParser(phil=phil_scope, check_format=False) - params, _ = parser.parse_args(args=[], quick_parse=True) - params.model = "KB" - params.KB.decay_correction = False - expt.scaling_model = KBScalingModel.from_data(params, [], []) - #expt.scaling_model.set_scaling_model_as_scaled() # Set as scaled to fix scale. - expt.identifier = ersatz_uuid4() - table.experiment_identifiers()[id_] = expt.identifier - return table, expt - -t1,e1 = datafiles_from_mtz(mtz1, 0) -e1 = ExperimentList([e1]) -t2,e2 = datafiles_from_mtz(mtz2, 1) -e2 = ExperimentList([e2]) -t1["intensity.sum.value"] = t1["intensity"] -t1["intensity.sum.variance"] = t1["variance"] -t2["intensity.sum.value"] = t2["intensity"] -t2["intensity.sum.variance"] = t2["variance"] -from dials.algorithms.scaling.scaling_library import scale_against_target - -result = scale_against_target(t1,e1,t2,e2) -print(e1.scaling_models()[0].to_dict()) -print(e1.scaling_models()[1].to_dict()) - - -print("done") \ No newline at end of file