def read_data(file_name, labels, xs, log=None):
if log is None:
log = sys.stdout
if not os.path.isfile(file_name):
raise Sorry("No such file: >%s<" % (file_name))
reflection_file = reflection_file_reader.any_reflection_file(
file_name=file_name)
miller_arrays = reflection_file.as_miller_arrays(crystal_symmetry=xs)
label_table = reflection_file_utils.label_table(miller_arrays)
return label_table.select_array(label=labels,
command_line_switch="xray_data.labels",
f=log)
def read_data(file_name, labels, xs, log=None):
if log is None:
log=sys.stdout
if not os.path.isfile(file_name):
raise Sorry("No such file: >%s<"%(file_name) )
reflection_file = reflection_file_reader.any_reflection_file(
file_name= file_name)
miller_arrays = reflection_file.as_miller_arrays(crystal_symmetry=xs)
label_table = reflection_file_utils.label_table(miller_arrays)
return label_table.select_array(
label=labels,
command_line_switch="xray_data.labels",
f=log)
def miller_array_from_mtz(unmerged_mtz):
from iotbx import reflection_file_reader
hkl_in = reflection_file_reader.any_reflection_file(
scaled_unmerged)
miller_arrays = hkl_in.as_miller_arrays(merge_equivalents=False)
i_obs = None
batches = None
all_i_obs = []
for array in miller_arrays:
labels = array.info().label_string()
if array.is_xray_intensity_array():
all_i_obs.append(array)
if labels == "BATCH":
assert batches is None
batches = array
if i_obs is None:
if len(all_i_obs) == 0:
raise Sorry("No intensities found in %s." % file_name)
elif len(all_i_obs) > 1:
if params.labels is not None:
from iotbx.reflection_file_utils import label_table
lab_tab = label_table(all_i_obs)
i_obs = lab_tab.select_array(
label=params.labels[0],
command_line_switch="labels")
if i_obs is None:
raise Sorry(
"Multiple intensity arrays - please specify one:\n%s"
% "\n".join([
" labels=%s" % a.info().label_string()
for a in all_i_obs
]))
else:
i_obs = all_i_obs[0]
if hkl_in.file_type() == "ccp4_mtz":
# need original miller indices otherwise we don't get correct anomalous
# merging statistics
mtz_object = hkl_in.file_content()
if "M_ISYM" in mtz_object.column_labels():
indices = mtz_object.extract_original_index_miller_indices(
)
i_obs = i_obs.customized_copy(indices=indices,
info=i_obs.info())
return i_obs, batches
def miller_array_from_mtz(unmerged_mtz, anomalous=False, labels=None):
mtz_object = iotbx.mtz.object(file_name=unmerged_mtz)
miller_arrays = mtz_object.as_miller_arrays(
merge_equivalents=False, anomalous=anomalous
)
i_obs = None
batches = None
all_i_obs = []
for array in miller_arrays:
labels = array.info().label_string()
if array.is_xray_intensity_array():
all_i_obs.append(array)
if labels == "BATCH":
assert batches is None
batches = array
if i_obs is None:
if len(all_i_obs) == 0:
raise Sorry("No intensities found")
elif len(all_i_obs) > 1:
if labels is not None:
lab_tab = label_table(all_i_obs)
i_obs = lab_tab.select_array(
label=labels[0], command_line_switch="labels"
)
if i_obs is None:
raise Sorry(
"Multiple intensity arrays - please specify one:\n%s"
% "\n".join(
[" labels=%s" % a.info().label_string() for a in all_i_obs]
)
)
else:
i_obs = all_i_obs[0]
# need original miller indices otherwise we don't get correct anomalous
# merging statistics
if "M_ISYM" in mtz_object.column_labels():
indices = mtz_object.extract_original_index_miller_indices()
i_obs = i_obs.customized_copy(indices=indices, info=i_obs.info())
return i_obs, batches
def run(
args,
command_name="phenix.reflection_file_converter",
simply_return_all_miller_arrays=False):
command_line = (option_parser(
usage="%s [options] reflection_file ..." % command_name,
description="Example: %s w1.sca --mtz ." % command_name)
.enable_symmetry_comprehensive()
.option(None, "--weak_symmetry",
action="store_true",
default=False,
help="symmetry on command line is weaker than symmetry found in files")
.enable_resolutions()
.option(None, "--label",
action="store",
type="string",
help="Substring of reflection data label or number",
metavar="STRING")
.option(None, "--non_anomalous",
action="store_true",
default=False,
help="Averages Bijvoet mates to obtain a non-anomalous array")
.option(None, "--r_free_label",
action="store",
type="string",
help="Substring of reflection data label or number",
metavar="STRING")
.option(None, "--r_free_test_flag_value",
action="store",
type="int",
help="Value in R-free array indicating assignment to free set.",
metavar="FLOAT")
.option(None, "--generate_r_free_flags",
action="store_true",
default=False,
help="Generates a new array of random R-free flags"
" (MTZ and CNS output only).")
.option(None, "--use_lattice_symmetry_in_r_free_flag_generation",
dest="use_lattice_symmetry_in_r_free_flag_generation",
action="store_true",
default=True,
help="group twin/pseudo symmetry related reflections together"
" in r-free set (this is the default).")
.option(None, "--no_lattice_symmetry_in_r_free_flag_generation",
dest="use_lattice_symmetry_in_r_free_flag_generation",
action="store_false",
help="opposite of --use-lattice-symmetry-in-r-free-flag-generation")
.option(None, "--r_free_flags_fraction",
action="store",
default=0.10,
type="float",
help="Target fraction free/work reflections (default: 0.10).",
metavar="FLOAT")
.option(None, "--r_free_flags_max_free",
action="store",
default=2000,
type="int",
help="Maximum number of free reflections (default: 2000).",
metavar="INT")
.option(None, "--r_free_flags_format",
choices=("cns", "ccp4", "shelx"),
default="cns",
help="Convention for generating R-free flags",
metavar="cns|ccp4")
.option(None, "--output_r_free_label",
action="store",
type="string",
help="Label for newly generated R-free flags (defaults to R-free-flags)",
default="R-free-flags",
metavar="STRING")
.option(None, "--random_seed",
action="store",
type="int",
help="Seed for random number generator (affects generation of"
" R-free flags).",
metavar="INT")
.option(None, "--change_of_basis",
action="store",
type="string",
help="Change-of-basis operator: h,k,l or x,y,z"
" or to_reference_setting, to_primitive_setting, to_niggli_cell,"
" to_inverse_hand",
metavar="STRING")
.option(None, "--eliminate_invalid_indices",
action="store_true",
default=False,
help="Remove indices which are invalid given the change of basis desired")
.option(None, "--expand_to_p1",
action="store_true",
default=False,
help="Generates all symmetrically equivalent reflections."
" The space group symmetry is reset to P1."
" May be used in combination with --change_to_space_group to"
" lower the symmetry.")
.option(None, "--change_to_space_group",
action="store",
type="string",
help="Changes the space group and merges equivalent reflections"
" if necessary",
metavar="SYMBOL|NUMBER")
.option(None, "--write_mtz_amplitudes",
action="store_true",
default=False,
help="Converts intensities to amplitudes before writing MTZ format;"
" requires --mtz_root_label")
.option(None, "--write_mtz_intensities",
action="store_true",
default=False,
help="Converts amplitudes to intensities before writing MTZ format;"
" requires --mtz_root_label")
.option(None,"--remove_negatives",
action="store_true",
default=False,
help="Remove negative intensities or amplitudes from the data set" )
.option(None,"--massage_intensities",
action="store_true",
default=False,
help="'Treat' negative intensities to get a positive amplitude."
" |Fnew| = sqrt((Io+sqrt(Io**2 +2sigma**2))/2.0). Requires"
" intensities as input and the flags --mtz,"
" --write_mtz_amplitudes and --mtz_root_label.")
.option(None, "--scale_max",
action="store",
type="float",
help="Scales data such that the maximum is equal to the given value",
metavar="FLOAT")
.option(None, "--scale_factor",
action="store",
type="float",
help="Multiplies data with the given factor",
metavar="FLOAT")
.option(None, "--sca",
action="store",
type="string",
help=
"write data to Scalepack FILE ('--sca .' copies name of input file)",
metavar="FILE")
.option(None, "--mtz",
action="store",
type="string",
help="write data to MTZ FILE ('--mtz .' copies name of input file)",
metavar="FILE")
.option(None, "--mtz_root_label",
action="store",
type="string",
help="Root label for MTZ file (e.g. Fobs)",
metavar="STRING")
.option(None, "--cns",
action="store",
type="string",
help="write data to CNS FILE ('--cns .' copies name of input file)",
metavar="FILE")
.option(None, "--shelx",
action="store",
type="string",
help="write data to SHELX FILE ('--shelx .' copies name of input file)",
metavar="FILE")
).process(args=args)
co = command_line.options
if (co.random_seed is not None):
random.seed(co.random_seed)
flex.set_random_seed(value=co.random_seed)
if ( co.write_mtz_amplitudes
and co.write_mtz_intensities):
print
print "--write_mtz_amplitudes and --write_mtz_intensities" \
" are mutually exclusive."
print
return None
if ( co.write_mtz_amplitudes
or co.write_mtz_intensities):
if (co.mtz_root_label is None):
print
print "--write_mtz_amplitudes and --write_mtz_intensities" \
" require --mtz_root_label."
print
return None
if ( co.scale_max is not None
and co.scale_factor is not None):
print
print "--scale_max and --scale_factor are mutually exclusive."
print
return None
if (len(command_line.args) == 0):
command_line.parser.show_help()
return None
all_miller_arrays = reflection_file_reader.collect_arrays(
file_names=command_line.args,
crystal_symmetry=None,
force_symmetry=False,
merge_equivalents=False,
discard_arrays=False,
verbose=1)
if (simply_return_all_miller_arrays):
return all_miller_arrays
if (len(all_miller_arrays) == 0):
print
print "No reflection data found in input file%s." % (
plural_s(len(command_line.args))[1])
print
return None
label_table = reflection_file_utils.label_table(
miller_arrays=all_miller_arrays)
selected_array = label_table.select_array(
label=co.label, command_line_switch="--label")
if (selected_array is None): return None
r_free_flags = None
r_free_info = None
if (co.r_free_label is not None):
r_free_flags = label_table.match_data_label(
label=co.r_free_label,
command_line_switch="--r_free_label")
if (r_free_flags is None):
return None
r_free_info = str(r_free_flags.info())
if (not r_free_flags.is_bool_array()):
test_flag_value = reflection_file_utils.get_r_free_flags_scores(
miller_arrays=[r_free_flags],
test_flag_value=co.r_free_test_flag_value).test_flag_values[0]
if (test_flag_value is None):
if (co.r_free_test_flag_value is None):
raise Sorry(
"Cannot automatically determine r_free_test_flag_value."
" Please use --r_free_test_flag_value to specify a value.")
else:
raise Sorry("Invalid --r_free_test_flag_value.")
r_free_flags = r_free_flags.customized_copy(
data=(r_free_flags.data() == test_flag_value))
print "Selected data:"
print " ", selected_array.info()
print " Observation type:", selected_array.observation_type()
print
if (r_free_info is not None):
print "R-free flags:"
print " ", r_free_info
print
processed_array = selected_array.customized_copy(
crystal_symmetry=selected_array.join_symmetry(
other_symmetry=command_line.symmetry,
force=not co.weak_symmetry)).set_observation_type(
selected_array.observation_type())
if (r_free_flags is not None):
r_free_flags = r_free_flags.customized_copy(
crystal_symmetry=processed_array)
print "Input crystal symmetry:"
crystal.symmetry.show_summary(processed_array, prefix=" ")
print
if (processed_array.unit_cell() is None):
command_line.parser.show_help()
print "Unit cell parameters unknown. Please use --symmetry or --unit_cell."
print
return None
if (processed_array.space_group_info() is None):
command_line.parser.show_help()
print "Space group unknown. Please use --symmetry or --space_group."
print
return None
if (r_free_flags is not None):
r_free_flags = r_free_flags.customized_copy(
crystal_symmetry=processed_array)
if (co.change_of_basis is not None):
processed_array, cb_op = processed_array.apply_change_of_basis(
change_of_basis=co.change_of_basis,
eliminate_invalid_indices=co.eliminate_invalid_indices)
if (r_free_flags is not None):
r_free_flags = r_free_flags.change_basis(cb_op=cb_op)
if (not processed_array.is_unique_set_under_symmetry()):
print "Merging symmetry-equivalent values:"
merged = processed_array.merge_equivalents()
merged.show_summary(prefix=" ")
print
processed_array = merged.array()
del merged
processed_array.show_comprehensive_summary(prefix=" ")
print
if (r_free_flags is not None
and not r_free_flags.is_unique_set_under_symmetry()):
print "Merging symmetry-equivalent R-free flags:"
merged = r_free_flags.merge_equivalents()
merged.show_summary(prefix=" ")
print
r_free_flags = merged.array()
del merged
r_free_flags.show_comprehensive_summary(prefix=" ")
print
if (co.expand_to_p1):
print "Expanding symmetry and resetting space group to P1:"
if (r_free_flags is not None):
raise Sorry(
"--expand_to_p1 not supported for arrays of R-free flags.")
processed_array = processed_array.expand_to_p1()
processed_array.show_comprehensive_summary(prefix=" ")
print
if (co.change_to_space_group is not None):
if (r_free_flags is not None):
raise Sorry(
"--change_to_space_group not supported for arrays of R-free flags.")
new_space_group_info = sgtbx.space_group_info(
symbol=co.change_to_space_group)
print "Change to space group:", new_space_group_info
new_crystal_symmetry = crystal.symmetry(
unit_cell=processed_array.unit_cell(),
space_group_info=new_space_group_info,
assert_is_compatible_unit_cell=False)
if (not new_crystal_symmetry.unit_cell()
.is_similar_to(processed_array.unit_cell())):
print " *************"
print " W A R N I N G"
print " *************"
print " Unit cell parameters adapted to new space group symmetry are"
print " significantly different from input unit cell parameters:"
print " Input unit cell parameters:", \
processed_array.unit_cell()
print " Adapted unit cell parameters:", \
new_crystal_symmetry.unit_cell()
processed_array = processed_array.customized_copy(
crystal_symmetry=new_crystal_symmetry)
print
if (not processed_array.is_unique_set_under_symmetry()):
print " Merging values symmetry-equivalent under new symmetry:"
merged = processed_array.merge_equivalents()
merged.show_summary(prefix=" ")
print
processed_array = merged.array()
del merged
processed_array.show_comprehensive_summary(prefix=" ")
print
if (processed_array.anomalous_flag() and co.non_anomalous):
print "Converting data array from anomalous to non-anomalous."
if (not processed_array.is_xray_intensity_array()):
processed_array = processed_array.average_bijvoet_mates()
else:
processed_array = processed_array.f_sq_as_f()
processed_array = processed_array.average_bijvoet_mates()
processed_array = processed_array.f_as_f_sq()
processed_array.set_observation_type_xray_intensity()
if (r_free_flags is not None
and r_free_flags.anomalous_flag()
and co.non_anomalous):
print "Converting R-free flags from anomalous to non-anomalous."
r_free_flags = r_free_flags.average_bijvoet_mates()
d_max = co.low_resolution
d_min = co.resolution
if (d_max is not None or d_min is not None):
if (d_max is not None):
print "Applying low resolution cutoff: d_max=%.6g" % d_max
if (d_min is not None):
print "Applying high resolution cutoff: d_min=%.6g" % d_min
processed_array = processed_array.resolution_filter(
d_max=d_max, d_min=d_min)
print "Number of reflections:", processed_array.indices().size()
print
if (co.scale_max is not None):
print "Scaling data such that the maximum value is: %.6g" % co.scale_max
processed_array = processed_array.apply_scaling(target_max=co.scale_max)
print
if (co.scale_factor is not None):
print "Multiplying data with the factor: %.6g" % co.scale_factor
processed_array = processed_array.apply_scaling(factor=co.scale_factor)
print
if (([co.remove_negatives, co.massage_intensities]).count(True) == 2):
raise Sorry(
"It is not possible to use --remove_negatives and"
" --massage_intensities at the same time.")
if (co.remove_negatives):
if processed_array.is_real_array():
print "Removing negatives items"
processed_array = processed_array.select(
processed_array.data() > 0)
if processed_array.sigmas() is not None:
processed_array = processed_array.select(
processed_array.sigmas() > 0)
else:
raise Sorry("--remove_negatives not applicable to complex data arrays.")
if (co.massage_intensities):
if processed_array.is_real_array():
if processed_array.is_xray_intensity_array():
if (co.mtz is not None):
if (co.write_mtz_amplitudes):
print "The supplied intensities will be used to estimate"
print " amplitudes in the following way: "
print " Fobs = Sqrt[ (Iobs + Sqrt(Iobs**2 + 2sigmaIobs**2))/2 ]"
print " Sigmas are estimated in a similar manner."
print
processed_array = processed_array.enforce_positive_amplitudes()
else:
raise Sorry(
"--write_mtz_amplitudes has to be specified when using"
" --massage_intensities")
else:
raise Sorry("--mtz has to be used when using --massage_intensities")
else:
raise Sorry(
"Intensities must be supplied when using the option"
" --massage_intensities")
else:
raise Sorry(
"--massage_intensities not applicable to complex data arrays.")
if (not co.generate_r_free_flags):
if (r_free_flags is None):
r_free_info = []
else:
if (r_free_flags.anomalous_flag() != processed_array.anomalous_flag()):
if (processed_array.anomalous_flag()): is_not = ("", " not")
else: is_not = (" not", "")
raise Sorry(
"The data array is%s anomalous but the R-free array is%s.\n"
% is_not
+ " Please try --non_anomalous.")
r_free_info = ["R-free flags source: " + r_free_info]
if (not r_free_flags.indices().all_eq(processed_array.indices())):
processed_array = processed_array.map_to_asu()
r_free_flags = r_free_flags.map_to_asu().common_set(processed_array)
n_missing_r_free_flags = processed_array.indices().size() \
- r_free_flags.indices().size()
if (n_missing_r_free_flags != 0):
raise Sorry("R-free flags not compatible with data array:"
" missing flag for %d reflections selected for output." %
n_missing_r_free_flags)
else:
if (r_free_flags is not None):
raise Sorry(
"--r_free_label and --generate_r_free_flags are mutually exclusive.")
print "Generating a new array of R-free flags:"
r_free_flags = processed_array.generate_r_free_flags(
fraction=co.r_free_flags_fraction,
max_free=co.r_free_flags_max_free,
use_lattice_symmetry=co.use_lattice_symmetry_in_r_free_flag_generation,
format=co.r_free_flags_format)
test_flag_value = True
if (co.r_free_flags_format == "ccp4") :
test_flag_value = 0
elif (co.r_free_flags_format == "shelx") :
test_flag_value = -1
r_free_as_bool = r_free_flags.customized_copy(
data=r_free_flags.data()==test_flag_value)
r_free_info = [
"R-free flags generated by %s:" % command_name]
r_free_info.append(" "+date_and_time())
r_free_info.append(" fraction: %.6g" % co.r_free_flags_fraction)
r_free_info.append(" max_free: %s" % str(co.r_free_flags_max_free))
r_free_info.append(" size of work set: %d" %
r_free_as_bool.data().count(False))
r_free_info.append(" size of free set: %d" %
r_free_as_bool.data().count(True))
r_free_info_str = StringIO()
r_free_as_bool.show_r_free_flags_info(prefix=" ", out=r_free_info_str)
if (co.r_free_flags_format == "ccp4") :
r_free_info.append(" convention: CCP4 (test=0, work=1-%d)" %
flex.max(r_free_flags.data()))
elif (co.r_free_flags_format == "shelx") :
r_free_info.append(" convention: SHELXL (test=-1, work=1)")
else :
r_free_info.append(" convention: CNS/X-PLOR (test=1, work=0)")
print "\n".join(r_free_info[2:4])
print r_free_info[-1]
print r_free_info_str.getvalue()
print
n_output_files = 0
if (co.sca is not None):
if (co.generate_r_free_flags):
raise Sorry("Cannot write R-free flags to Scalepack file.")
file_name = reflection_file_utils.construct_output_file_name(
input_file_names=[selected_array.info().source],
user_file_name=co.sca,
file_type_label="Scalepack",
file_extension="sca")
print "Writing Scalepack file:", file_name
iotbx.scalepack.merge.write(
file_name=file_name,
miller_array=processed_array)
n_output_files += 1
print
if (co.mtz is not None):
file_name = reflection_file_utils.construct_output_file_name(
input_file_names=[selected_array.info().source],
user_file_name=co.mtz,
file_type_label="MTZ",
file_extension="mtz")
print "Writing MTZ file:", file_name
mtz_history_buffer = flex.std_string()
mtz_history_buffer.append(date_and_time())
mtz_history_buffer.append("> program: %s" % command_name)
mtz_history_buffer.append("> input file name: %s" %
os.path.basename(selected_array.info().source))
mtz_history_buffer.append("> input directory: %s" %
os.path.dirname(os.path.abspath(selected_array.info().source)))
mtz_history_buffer.append("> input labels: %s" %
selected_array.info().label_string())
mtz_output_array = processed_array
if (co.write_mtz_amplitudes):
if (not mtz_output_array.is_xray_amplitude_array()):
print " Converting intensities to amplitudes."
mtz_output_array = mtz_output_array.f_sq_as_f()
mtz_history_buffer.append("> Intensities converted to amplitudes.")
elif (co.write_mtz_intensities):
if (not mtz_output_array.is_xray_intensity_array()):
print " Converting amplitudes to intensities."
mtz_output_array = mtz_output_array.f_as_f_sq()
mtz_history_buffer.append("> Amplitudes converted to intensities.")
column_root_label = co.mtz_root_label
if (column_root_label is None):
# XXX 2013-03-29: preserve original root label by default
# XXX 2014-12-16: skip trailing "(+)" in root_label if anomalous
column_root_label = selected_array.info().labels[0]
column_root_label=remove_anomalous_suffix_if_necessary(
miller_array=selected_array,
column_root_label=column_root_label)
mtz_dataset = mtz_output_array.as_mtz_dataset(
column_root_label=column_root_label)
del mtz_output_array
if (r_free_flags is not None):
mtz_dataset.add_miller_array(
miller_array=r_free_flags,
column_root_label=co.output_r_free_label)
for line in r_free_info:
mtz_history_buffer.append("> " + line)
mtz_history_buffer.append("> output file name: %s" %
os.path.basename(file_name))
mtz_history_buffer.append("> output directory: %s" %
os.path.dirname(os.path.abspath(file_name)))
mtz_object = mtz_dataset.mtz_object()
mtz_object.add_history(mtz_history_buffer)
mtz_object.write(file_name=file_name)
n_output_files += 1
print
if (co.cns is not None):
file_name = reflection_file_utils.construct_output_file_name(
input_file_names=[selected_array.info().source],
user_file_name=co.cns,
file_type_label="CNS",
file_extension="cns")
print "Writing CNS file:", file_name
processed_array.export_as_cns_hkl(
file_object=open(file_name, "w"),
file_name=file_name,
info=["source of data: "+str(selected_array.info())] + r_free_info,
r_free_flags=r_free_flags)
n_output_files += 1
print
if (co.shelx is not None):
if (co.generate_r_free_flags):
raise Sorry("Cannot write R-free flags to SHELX file.")
file_name = reflection_file_utils.construct_output_file_name(
input_file_names=[selected_array.info().source],
user_file_name=co.shelx,
file_type_label="SHELX",
file_extension="shelx")
print "Writing SHELX file:", file_name
processed_array.as_amplitude_array().export_as_shelx_hklf(
open(file_name, "w"))
n_output_files += 1
print
if (n_output_files == 0):
command_line.parser.show_help()
print "Please specify at least one output file format,",
print "e.g. --mtz, --sca, etc."
print
return None
return processed_array
