def _add_detector_identification_to_cif(self):
detector_id = self.get_detector_identification()
if detector_id:
import dxtbx.data.beamline_defs as ddb
bl_info = ddb.get_beamline_definition(detector_id)
Debug.write('Beamline information available for %s: %s' % (detector_id, str(bl_info)))
if bl_info:
from xia2.Handlers.CIF import CIF, mmCIF
cifblock, mmcifblock = bl_info.CIF_block(), bl_info.mmCIF_block()
if cifblock:
CIF.set_block(bl_info.get_block_name(), cifblock)
if mmcifblock:
mmCIF.set_block(bl_info.get_block_name(), mmcifblock)
def _add_detector_identification_to_cif(self):
detector_id = self.get_detector_identification()
if detector_id:
import dxtbx.data.beamline_defs as ddb
bl_info = ddb.get_beamline_definition(detector_id)
Debug.write('Beamline information available for %s: %s' %
(detector_id, str(bl_info)))
if bl_info:
from xia2.Handlers.CIF import CIF, mmCIF
cifblock, mmcifblock = bl_info.CIF_block(
), bl_info.mmCIF_block()
if cifblock:
CIF.set_block(bl_info.get_block_name(), cifblock)
if mmcifblock:
mmCIF.set_block(bl_info.get_block_name(), mmcifblock)
def _generate_absorption_map(self, scaler):
output = scaler.get_all_output()
aimless = "AIMLESS, CCP4"
pattern = re.compile(" +#+ *CCP4.*#+")
for line in output:
if pattern.search(line):
aimless = re.sub(r"\s\s+", ", ", line.strip("\t\n #"))
break
coefficients = scrape_coefficients(log=output)
if coefficients:
absmap = evaluate_1degree(coefficients)
absmin, absmax = absmap.min(), absmap.max()
else:
absmin, absmax = 1.0, 1.0
block = CIF.get_block("xia2")
mmblock = mmCIF.get_block("xia2")
block["_exptl_absorpt_correction_T_min"] = mmblock[
"_exptl.absorpt_correction_T_min"
] = (
absmin / absmax
) # = scaled
block["_exptl_absorpt_correction_T_max"] = mmblock[
"_exptl.absorpt_correction_T_max"
] = (
absmax / absmax
) # = 1
block["_exptl_absorpt_correction_type"] = mmblock[
"_exptl.absorpt_correction_type"
] = "empirical"
block["_exptl_absorpt_process_details"] = mmblock[
"_exptl.absorpt_process_details"
] = (
"""
%s
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
"""
% aimless
)
log_directory = self._base_path / "LogFiles"
if absmax - absmin > 0.000001:
log_directory.mkdir(parents=True, exist_ok=True)
mapfile = log_directory / "absorption_surface.png"
generate_map(absmap, str(mapfile))
else:
logger.debug(
"Cannot create absorption surface: map is too flat (min: %f, max: %f)",
absmin,
absmax,
)
def _generate_absorption_map(self, scaler):
output = scaler.get_all_output()
aimless = 'AIMLESS, CCP4'
import re
pattern = re.compile(" +#+ *CCP4.*#+")
for line in output:
if pattern.search(line):
aimless = re.sub('\s\s+', ', ', line.strip("\t\n #"))
break
from xia2.Toolkit.AimlessSurface import evaluate_1degree, \
scrape_coefficients, generate_map
coefficients = scrape_coefficients(log=output)
if coefficients:
absmap = evaluate_1degree(coefficients)
absmin, absmax = absmap.min(), absmap.max()
else:
absmin, absmax = 1.0, 1.0
block = CIF.get_block('xia2')
mmblock = mmCIF.get_block('xia2')
block["_exptl_absorpt_correction_T_min"] = mmblock["_exptl.absorpt_correction_T_min"] = \
absmin / absmax # = scaled
block["_exptl_absorpt_correction_T_max"] = mmblock["_exptl.absorpt_correction_T_max"] = \
absmax / absmax # = 1
block["_exptl_absorpt_correction_type"] = mmblock["_exptl.absorpt_correction_type"] = \
"empirical"
block["_exptl_absorpt_process_details"] = mmblock["_exptl.absorpt_process_details"] = '''
%s
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
''' % aimless
if absmax - absmin > 0.000001:
from xia2.Handlers.Environment import Environment
log_directory = Environment.generate_directory('LogFiles')
mapfile = os.path.join(log_directory, 'absorption_surface.png')
generate_map(absmap, mapfile)
else:
Debug.write("Cannot create absorption surface: map is too flat (min: %f, max: %f)" % (absmin, absmax))
def _generate_absorption_map(self, scaler):
output = scaler.get_all_output()
aimless = 'AIMLESS, CCP4'
import re
pattern = re.compile(" +#+ *CCP4.*#+")
for line in output:
if pattern.search(line):
aimless = re.sub('\s\s+', ', ', line.strip("\t\n #"))
break
from xia2.Toolkit.AimlessSurface import evaluate_1degree, \
scrape_coefficients, generate_map
coefficients = scrape_coefficients(log=output)
if coefficients:
absmap = evaluate_1degree(coefficients)
absmin, absmax = absmap.min(), absmap.max()
else:
absmin, absmax = 1.0, 1.0
block = CIF.get_block('xia2')
mmblock = mmCIF.get_block('xia2')
block["_exptl_absorpt_correction_T_min"] = mmblock["_exptl.absorpt_correction_T_min"] = \
absmin / absmax # = scaled
block["_exptl_absorpt_correction_T_max"] = mmblock["_exptl.absorpt_correction_T_max"] = \
absmax / absmax # = 1
block["_exptl_absorpt_correction_type"] = mmblock["_exptl.absorpt_correction_type"] = \
"empirical"
block["_exptl_absorpt_process_details"] = mmblock["_exptl.absorpt_process_details"] = '''
%s
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
''' % aimless
if absmax - absmin > 0.000001:
from xia2.Handlers.Environment import Environment
log_directory = Environment.generate_directory('LogFiles')
mapfile = os.path.join(log_directory, 'absorption_surface.png')
generate_map(absmap, mapfile)
else:
Debug.write("Cannot create absorption surface: map is too flat (min: %f, max: %f)" % (absmin, absmax))
def get_output(self):
result = "Crystal: %s\n" % self._name
if self._aa_sequence:
result += "Sequence: %s\n" % self._aa_sequence.get_sequence()
for wavelength in self._wavelengths.keys():
result += self._wavelengths[wavelength].get_output()
scaler = self._get_scaler()
if scaler.get_scaler_finish_done():
for wname, xwav in self._wavelengths.iteritems():
for xsweep in xwav.get_sweeps():
idxr = xsweep._get_indexer()
if PhilIndex.params.xia2.settings.show_template:
result += "%s\n" % banner(
"Autoindexing %s (%s)" %
(idxr.get_indexer_sweep_name(),
idxr.get_template()))
else:
result += "%s\n" % banner(
"Autoindexing %s" % idxr.get_indexer_sweep_name())
result += "%s\n" % idxr.show_indexer_solutions()
intgr = xsweep._get_integrater()
if PhilIndex.params.xia2.settings.show_template:
result += "%s\n" % banner(
"Integrating %s (%s)" %
(intgr.get_integrater_sweep_name(),
intgr.get_template()))
else:
result += "%s\n" % banner(
"Integrating %s" %
intgr.get_integrater_sweep_name())
result += "%s\n" % intgr.show_per_image_statistics()
result += "%s\n" % banner("Scaling %s" % self.get_name())
for (
(dname, sname),
(limit, suggested),
) in scaler.get_scaler_resolution_limits().iteritems():
if suggested is None or limit == suggested:
result += "Resolution limit for %s/%s: %5.2f\n" % (
dname,
sname,
limit,
)
else:
result += (
"Resolution limit for %s/%s: %5.2f (%5.2f suggested)\n"
% (dname, sname, limit, suggested))
# this is now deprecated - be explicit in what you are
# asking for...
reflections_all = self.get_scaled_merged_reflections()
statistics_all = self._get_scaler().get_scaler_statistics()
# print some of these statistics, perhaps?
for key in statistics_all.keys():
result += format_statistics(statistics_all[key],
caption="For %s/%s/%s" % key)
# then print out some "derived" information based on the
# scaling - this is presented through the Scaler interface
# explicitly...
cell = self._get_scaler().get_scaler_cell()
cell_esd = self._get_scaler().get_scaler_cell_esd()
spacegroups = self._get_scaler().get_scaler_likely_spacegroups()
spacegroup = spacegroups[0]
resolution = self._get_scaler().get_scaler_highest_resolution()
from cctbx import sgtbx
sg = sgtbx.space_group_type(str(spacegroup))
spacegroup = sg.lookup_symbol()
CIF.set_spacegroup(sg)
mmCIF.set_spacegroup(sg)
if len(self._wavelengths) == 1:
CIF.set_wavelengths(
[w.get_wavelength() for w in self._wavelengths.itervalues()])
mmCIF.set_wavelengths(
[w.get_wavelength() for w in self._wavelengths.itervalues()])
else:
for wavelength in self._wavelengths.keys():
full_wave_name = "%s_%s_%s" % (
self._project._name,
self._name,
wavelength,
)
CIF.get_block(full_wave_name)[
"_diffrn_radiation_wavelength"] = self._wavelengths[
wavelength].get_wavelength()
mmCIF.get_block(full_wave_name)[
"_diffrn_radiation_wavelength"] = self._wavelengths[
wavelength].get_wavelength()
CIF.set_wavelengths({
name: wave.get_wavelength()
for name, wave in self._wavelengths.iteritems()
})
mmCIF.set_wavelengths({
name: wave.get_wavelength()
for name, wave in self._wavelengths.iteritems()
})
result += "Assuming spacegroup: %s\n" % spacegroup
if len(spacegroups) > 1:
result += "Other likely alternatives are:\n"
for sg in spacegroups[1:]:
result += "%s\n" % sg
if cell_esd:
from libtbx.utils import format_float_with_standard_uncertainty
def match_formatting(dimA, dimB):
def conditional_split(s):
return ((s[:s.index(".")],
s[s.index("."):]) if "." in s else (s, ""))
A, B = conditional_split(dimA), conditional_split(dimB)
maxlen = (max(len(A[0]), len(B[0])), max(len(A[1]), len(B[1])))
return (
A[0].rjust(maxlen[0]) + A[1].ljust(maxlen[1]),
B[0].rjust(maxlen[0]) + B[1].ljust(maxlen[1]),
)
formatted_cell_esds = tuple(
format_float_with_standard_uncertainty(v, sd)
for v, sd in zip(cell, cell_esd))
formatted_rows = (formatted_cell_esds[0:3],
formatted_cell_esds[3:6])
formatted_rows = zip(*(match_formatting(l, a)
for l, a in zip(*formatted_rows)))
result += "Unit cell (with estimated std devs):\n"
result += "%s %s %s\n%s %s %s\n" % (formatted_rows[0] +
formatted_rows[1])
else:
result += "Unit cell:\n"
result += "%7.3f %7.3f %7.3f\n%7.3f %7.3f %7.3f\n" % tuple(cell)
# now, use this information and the sequence (if provided)
# and also matthews_coef (should I be using this directly, here?)
# to compute a likely number of molecules in the ASU and also
# the solvent content...
if self._aa_sequence:
residues = self._aa_sequence.get_sequence()
if residues:
nres = len(residues)
# first compute the number of molecules using the K&R
# method
nmol = compute_nmol(
cell[0],
cell[1],
cell[2],
cell[3],
cell[4],
cell[5],
spacegroup,
resolution,
nres,
)
# then compute the solvent fraction
solvent = compute_solvent(
cell[0],
cell[1],
cell[2],
cell[3],
cell[4],
cell[5],
spacegroup,
nmol,
nres,
)
result += "Likely number of molecules in ASU: %d\n" % nmol
result += "Giving solvent fraction: %4.2f\n" % solvent
self._nmol = nmol
if isinstance(reflections_all, type({})):
for format in reflections_all.keys():
result += "%s format:\n" % format
reflections = reflections_all[format]
if isinstance(reflections, type({})):
for wavelength in reflections.keys():
target = FileHandler.get_data_file(
reflections[wavelength])
result += "Scaled reflections (%s): %s\n" % (
wavelength, target)
else:
target = FileHandler.get_data_file(reflections)
result += "Scaled reflections: %s\n" % target
CIF.write_cif()
mmCIF.write_cif()
return result
def _update_scaled_unit_cell(self):
# FIXME this could be brought in-house
params = PhilIndex.params
fast_mode = params.dials.fast_mode
if (params.xia2.settings.integrater == 'dials' and not fast_mode
and params.xia2.settings.scale.two_theta_refine):
from xia2.Wrappers.Dials.TwoThetaRefine import TwoThetaRefine
from xia2.lib.bits import auto_logfiler
Chatter.banner('Unit cell refinement')
# Collect a list of all sweeps, grouped by project, crystal, wavelength
groups = {}
self._scalr_cell_dict = {}
tt_refine_experiments = []
tt_refine_pickles = []
tt_refine_reindex_ops = []
for epoch in self._sweep_handler.get_epochs():
si = self._sweep_handler.get_sweep_information(epoch)
pi = '_'.join(si.get_project_info())
intgr = si.get_integrater()
groups[pi] = groups.get(pi, []) + \
[(intgr.get_integrated_experiments(),
intgr.get_integrated_reflections(),
intgr.get_integrater_reindex_operator())]
# Two theta refine the unit cell for each group
p4p_file = os.path.join(self.get_working_directory(),
'%s_%s.p4p' % (self._scalr_pname, self._scalr_xname))
for pi in groups.keys():
tt_grouprefiner = TwoThetaRefine()
tt_grouprefiner.set_working_directory(self.get_working_directory())
auto_logfiler(tt_grouprefiner)
args = zip(*groups[pi])
tt_grouprefiner.set_experiments(args[0])
tt_grouprefiner.set_pickles(args[1])
tt_grouprefiner.set_output_p4p(p4p_file)
tt_refine_experiments.extend(args[0])
tt_refine_pickles.extend(args[1])
tt_refine_reindex_ops.extend(args[2])
reindex_ops = args[2]
from cctbx.sgtbx import change_of_basis_op as cb_op
if self._spacegroup_reindex_operator is not None:
reindex_ops = [(
cb_op(str(self._spacegroup_reindex_operator)) * cb_op(str(op))).as_hkl()
if op is not None else self._spacegroup_reindex_operator
for op in reindex_ops]
tt_grouprefiner.set_reindex_operators(reindex_ops)
tt_grouprefiner.run()
Chatter.write('%s: %6.2f %6.2f %6.2f %6.2f %6.2f %6.2f' % \
tuple([''.join(pi.split('_')[2:])] + list(tt_grouprefiner.get_unit_cell())))
self._scalr_cell_dict[pi] = (tt_grouprefiner.get_unit_cell(), tt_grouprefiner.get_unit_cell_esd(), tt_grouprefiner.import_cif(), tt_grouprefiner.import_mmcif())
if len(groups) > 1:
cif_in = tt_grouprefiner.import_cif()
cif_out = CIF.get_block(pi)
for key in sorted(cif_in.keys()):
cif_out[key] = cif_in[key]
mmcif_in = tt_grouprefiner.import_mmcif()
mmcif_out = mmCIF.get_block(pi)
for key in sorted(mmcif_in.keys()):
mmcif_out[key] = mmcif_in[key]
# Two theta refine everything together
if len(groups) > 1:
tt_refiner = TwoThetaRefine()
tt_refiner.set_working_directory(self.get_working_directory())
tt_refiner.set_output_p4p(p4p_file)
auto_logfiler(tt_refiner)
tt_refiner.set_experiments(tt_refine_experiments)
tt_refiner.set_pickles(tt_refine_pickles)
if self._spacegroup_reindex_operator is not None:
reindex_ops = [(
cb_op(str(self._spacegroup_reindex_operator)) * cb_op(str(op))).as_hkl()
if op is not None else self._spacegroup_reindex_operator
for op in tt_refine_reindex_ops]
tt_refiner.set_reindex_operators(reindex_ops)
tt_refiner.run()
self._scalr_cell = tt_refiner.get_unit_cell()
Chatter.write('Overall: %6.2f %6.2f %6.2f %6.2f %6.2f %6.2f' % tt_refiner.get_unit_cell())
self._scalr_cell_esd = tt_refiner.get_unit_cell_esd()
cif_in = tt_refiner.import_cif()
mmcif_in = tt_refiner.import_mmcif()
else:
self._scalr_cell, self._scalr_cell_esd, cif_in, mmcif_in = self._scalr_cell_dict.values()[0]
if params.xia2.settings.small_molecule == True:
FileHandler.record_data_file(p4p_file)
import dials.util.version
cif_out = CIF.get_block('xia2')
mmcif_out = mmCIF.get_block('xia2')
cif_out['_computing_cell_refinement'] = mmcif_out['_computing.cell_refinement'] = 'DIALS 2theta refinement, %s' % dials.util.version.dials_version()
for key in sorted(cif_in.keys()):
cif_out[key] = cif_in[key]
for key in sorted(mmcif_in.keys()):
mmcif_out[key] = mmcif_in[key]
Debug.write('Unit cell obtained by two-theta refinement')
else:
ami = AnalyseMyIntensities()
ami.set_working_directory(self.get_working_directory())
average_unit_cell, ignore_sg = ami.compute_average_cell(
[self._scalr_scaled_refl_files[key] for key in
self._scalr_scaled_refl_files])
Debug.write('Computed average unit cell (will use in all files)')
self._scalr_cell = average_unit_cell
self._scalr_cell_esd = None
# Write average unit cell to .cif
cif_out = CIF.get_block('xia2')
cif_out['_computing_cell_refinement'] = 'AIMLESS averaged unit cell'
for cell, cifname in zip(self._scalr_cell,
['length_a', 'length_b', 'length_c', 'angle_alpha', 'angle_beta', 'angle_gamma']):
cif_out['_cell_%s' % cifname] = cell
Debug.write('%7.3f %7.3f %7.3f %7.3f %7.3f %7.3f' % \
self._scalr_cell)
def get_output(self):
result = 'Crystal: %s\n' % self._name
if self._aa_sequence:
result += 'Sequence: %s\n' % self._aa_sequence.get_sequence()
for wavelength in self._wavelengths.keys():
result += self._wavelengths[wavelength].get_output()
scaler = self._get_scaler()
if scaler.get_scaler_finish_done():
for wname, xwav in self._wavelengths.iteritems():
for xsweep in xwav.get_sweeps():
idxr = xsweep._get_indexer()
if PhilIndex.params.xia2.settings.show_template:
result += '%s\n' %banner('Autoindexing %s (%s)' %(
idxr.get_indexer_sweep_name(), idxr.get_template()))
else:
result += '%s\n' %banner(
'Autoindexing %s' %idxr.get_indexer_sweep_name())
result += '%s\n' %idxr.show_indexer_solutions()
intgr = xsweep._get_integrater()
if PhilIndex.params.xia2.settings.show_template:
result += '%s\n' %banner('Integrating %s (%s)' %(
intgr.get_integrater_sweep_name(), intgr.get_template()))
else:
result += '%s\n' %banner(
'Integrating %s' %intgr.get_integrater_sweep_name())
result += '%s\n' % intgr.show_per_image_statistics()
result += '%s\n' %banner('Scaling %s' %self.get_name())
for (dname, sname), (limit, suggested) in scaler.get_scaler_resolution_limits().iteritems():
if suggested is None or limit == suggested:
result += 'Resolution limit for %s/%s: %5.2f\n' %(dname, sname, limit)
else:
result += 'Resolution limit for %s/%s: %5.2f (%5.2f suggested)\n' %(dname, sname, limit, suggested)
# this is now deprecated - be explicit in what you are
# asking for...
reflections_all = self.get_scaled_merged_reflections()
statistics_all = self._get_scaler().get_scaler_statistics()
# print some of these statistics, perhaps?
for key in statistics_all.keys():
result += format_statistics(statistics_all[key], caption='For %s/%s/%s' % key)
# then print out some "derived" information based on the
# scaling - this is presented through the Scaler interface
# explicitly...
cell = self._get_scaler().get_scaler_cell()
cell_esd = self._get_scaler().get_scaler_cell_esd()
spacegroups = self._get_scaler().get_scaler_likely_spacegroups()
spacegroup = spacegroups[0]
resolution = self._get_scaler().get_scaler_highest_resolution()
from cctbx import sgtbx
sg = sgtbx.space_group_type(str(spacegroup))
spacegroup = sg.lookup_symbol()
CIF.set_spacegroup(sg)
mmCIF.set_spacegroup(sg)
if len(self._wavelengths) == 1:
CIF.set_wavelengths([w.get_wavelength() for w in self._wavelengths.itervalues()])
mmCIF.set_wavelengths([w.get_wavelength() for w in self._wavelengths.itervalues()])
else:
for wavelength in self._wavelengths.keys():
full_wave_name = '%s_%s_%s' % (self._project._name, self._name, wavelength)
CIF.get_block(full_wave_name)['_diffrn_radiation_wavelength'] = \
self._wavelengths[wavelength].get_wavelength()
mmCIF.get_block(full_wave_name)['_diffrn_radiation_wavelength'] = \
self._wavelengths[wavelength].get_wavelength()
CIF.set_wavelengths({name: wave.get_wavelength() for name, wave in self._wavelengths.iteritems()})
mmCIF.set_wavelengths({name: wave.get_wavelength() for name, wave in self._wavelengths.iteritems()})
result += 'Assuming spacegroup: %s\n' % spacegroup
if len(spacegroups) > 1:
result += 'Other likely alternatives are:\n'
for sg in spacegroups[1:]:
result += '%s\n' % sg
if cell_esd:
from libtbx.utils import format_float_with_standard_uncertainty
def match_formatting(dimA, dimB):
def conditional_split(s):
return (s[:s.index('.')],s[s.index('.'):]) if '.' in s else (s, '')
A, B = conditional_split(dimA), conditional_split(dimB)
maxlen = (max(len(A[0]), len(B[0])), max(len(A[1]), len(B[1])))
return (
A[0].rjust(maxlen[0])+A[1].ljust(maxlen[1]),
B[0].rjust(maxlen[0])+B[1].ljust(maxlen[1])
)
formatted_cell_esds = tuple(format_float_with_standard_uncertainty(v, sd) for v, sd in zip(cell, cell_esd))
formatted_rows = (formatted_cell_esds[0:3], formatted_cell_esds[3:6])
formatted_rows = zip(*(match_formatting(l, a) for l, a in zip(*formatted_rows)))
result += 'Unit cell (with estimated std devs):\n'
result += '%s %s %s\n%s %s %s\n' % (formatted_rows[0] + formatted_rows[1])
else:
result += 'Unit cell:\n'
result += '%7.3f %7.3f %7.3f\n%7.3f %7.3f %7.3f\n' % tuple(cell)
# now, use this information and the sequence (if provided)
# and also matthews_coef (should I be using this directly, here?)
# to compute a likely number of molecules in the ASU and also
# the solvent content...
if self._aa_sequence:
residues = self._aa_sequence.get_sequence()
if residues:
nres = len(residues)
# first compute the number of molecules using the K&R
# method
nmol = compute_nmol(cell[0], cell[1], cell[2],
cell[3], cell[4], cell[5],
spacegroup, resolution, nres)
# then compute the solvent fraction
solvent = compute_solvent(cell[0], cell[1], cell[2],
cell[3], cell[4], cell[5],
spacegroup, nmol, nres)
result += 'Likely number of molecules in ASU: %d\n' % nmol
result += 'Giving solvent fraction: %4.2f\n' % solvent
self._nmol = nmol
if type(reflections_all) == type({}):
for format in reflections_all.keys():
result += '%s format:\n' % format
reflections = reflections_all[format]
if type(reflections) == type({}):
for wavelength in reflections.keys():
target = FileHandler.get_data_file(
reflections[wavelength])
result += 'Scaled reflections (%s): %s\n' % \
(wavelength, target)
else:
target = FileHandler.get_data_file(
reflections)
result += 'Scaled reflections: %s\n' % target
CIF.write_cif()
mmCIF.write_cif()
return result
def _update_scaled_unit_cell(self):
# FIXME this could be brought in-house
fast_mode = PhilIndex.params.dials.fast_mode
if PhilIndex.params.xia2.settings.integrater == 'dials' and not fast_mode:
from xia2.Wrappers.Dials.TwoThetaRefine import TwoThetaRefine
from xia2.lib.bits import auto_logfiler
Chatter.banner('Unit cell refinement')
# Collect a list of all sweeps, grouped by project, crystal, wavelength
groups = {}
self._scalr_cell_dict = {}
tt_refine_experiments, tt_refine_pickles = [], []
for epoch in self._sweep_handler.get_epochs():
si = self._sweep_handler.get_sweep_information(epoch)
pi = '_'.join(si.get_project_info())
intgr = si.get_integrater()
groups[pi] = groups.get(pi, []) + \
[(intgr.get_integrated_experiments(), intgr.get_integrated_reflections())]
# Two theta refine the unit cell for each group
for pi in groups.keys():
tt_grouprefiner = TwoThetaRefine()
tt_grouprefiner.set_working_directory(self.get_working_directory())
auto_logfiler(tt_grouprefiner)
files = zip(*groups[pi])
tt_grouprefiner.set_experiments(files[0])
tt_grouprefiner.set_pickles(files[1])
tt_refine_experiments.extend(files[0])
tt_refine_pickles.extend(files[1])
tt_grouprefiner.set_reindex_operator(self._spacegroup_reindex_operator)
tt_grouprefiner.run()
Chatter.write('%s: %6.2f %6.2f %6.2f %6.2f %6.2f %6.2f' % \
tuple([''.join(pi.split('_')[2:])] + list(tt_grouprefiner.get_unit_cell())))
self._scalr_cell_dict[pi] = (tt_grouprefiner.get_unit_cell(), tt_grouprefiner.get_unit_cell_esd(), tt_grouprefiner.import_cif(), tt_grouprefiner.import_mmcif())
if len(groups) > 1:
cif_in = tt_grouprefiner.import_cif()
cif_out = CIF.get_block(pi)
for key in sorted(cif_in.keys()):
cif_out[key] = cif_in[key]
mmcif_in = tt_grouprefiner.import_mmcif()
mmcif_out = mmCIF.get_block(pi)
for key in sorted(mmcif_in.keys()):
mmcif_out[key] = mmcif_in[key]
# Two theta refine everything together
if len(groups) > 1:
tt_refiner = TwoThetaRefine()
tt_refiner.set_working_directory(self.get_working_directory())
auto_logfiler(tt_refiner)
tt_refiner.set_experiments(tt_refine_experiments)
tt_refiner.set_pickles(tt_refine_pickles)
tt_refiner.set_reindex_operator(self._spacegroup_reindex_operator)
tt_refiner.run()
self._scalr_cell = tt_refiner.get_unit_cell()
Chatter.write('Overall: %6.2f %6.2f %6.2f %6.2f %6.2f %6.2f' % tt_refiner.get_unit_cell())
self._scalr_cell_esd = tt_refiner.get_unit_cell_esd()
cif_in = tt_refiner.import_cif()
mmcif_in = tt_refiner.import_mmcif()
else:
self._scalr_cell, self._scalr_cell_esd, cif_in, mmcif_in = self._scalr_cell_dict.values()[0]
import dials.util.version
cif_out = CIF.get_block('xia2')
mmcif_out = mmCIF.get_block('xia2')
cif_out['_computing_cell_refinement'] = mmcif_out['_computing.cell_refinement'] = 'DIALS 2theta refinement, %s' % dials.util.version.dials_version()
for key in sorted(cif_in.keys()):
cif_out[key] = cif_in[key]
for key in sorted(mmcif_in.keys()):
mmcif_out[key] = mmcif_in[key]
Debug.write('Unit cell obtained by two-theta refinement')
else:
ami = AnalyseMyIntensities()
ami.set_working_directory(self.get_working_directory())
average_unit_cell, ignore_sg = ami.compute_average_cell(
[self._scalr_scaled_refl_files[key] for key in
self._scalr_scaled_refl_files])
Debug.write('Computed average unit cell (will use in all files)')
self._scalr_cell = average_unit_cell
self._scalr_cell_esd = None
# Write average unit cell to .cif
cif_out = CIF.get_block('xia2')
cif_out['_computing_cell_refinement'] = 'AIMLESS averaged unit cell'
for cell, cifname in zip(self._scalr_cell,
['length_a', 'length_b', 'length_c', 'angle_alpha', 'angle_beta', 'angle_gamma']):
cif_out['_cell_%s' % cifname] = cell
Debug.write('%7.3f %7.3f %7.3f %7.3f %7.3f %7.3f' % \
self._scalr_cell)
