def unique_beams(self):
''' Iterate through unique beams. '''
from dxtbx.imageset import ImageSweep
from libtbx.containers import OrderedDict
obj = OrderedDict()
for iset in self._imagesets:
if isinstance(iset, ImageSweep):
obj[iset.get_beam()] = None
else:
for i in xrange(len(iset)):
obj[iset.get_beam(i)] = None
return obj.keys()
def unique_beams(self):
''' Iterate through unique beams. '''
from dxtbx.imageset import ImageSweep
from libtbx.containers import OrderedDict
obj = OrderedDict()
for iset in self._imagesets:
if isinstance(iset, ImageSweep):
obj[iset.get_beam()] = None
else:
for i in range(len(iset)):
obj[iset.get_beam(i)] = None
return obj.keys()
class image_data_cache(object):
def __init__(self, imageset, size=10):
self.imageset = imageset
self.size = size
self._image_data = OrderedDict()
def __getitem__(self, i):
image_data = self._image_data.get(i)
if image_data is None:
image_data = self.imageset.get_raw_data(i)
if len(self._image_data) >= self.size:
# remove the oldest entry in the cache
del self._image_data[self._image_data.keys()[0]]
self._image_data[i] = image_data
return image_data
class image_data_cache(object):
def __init__(self, imageset, size=10):
self.imageset = imageset
self.size = size
self._image_data = OrderedDict()
def __getitem__(self, i):
image_data = self._image_data.get(i)
if image_data is None:
image_data = self.imageset.get_raw_data(i)
if len(self._image_data) >= self.size:
# remove the oldest entry in the cache
del self._image_data[self._image_data.keys()[0]]
self._image_data[i] = image_data
return image_data
def _unique_detectors_dict(self):
''' Returns an ordered dictionary of detector objects. '''
from dxtbx.imageset import ImageSweep
from libtbx.containers import OrderedDict
obj = OrderedDict()
for iset in self._imagesets:
if isinstance(iset, ImageSweep):
obj[iset.get_detector()] = None
else:
for i in range(len(iset)):
obj[iset.get_detector(i)] = None
detector_id = 0
for detector in obj.keys():
obj[detector] = detector_id
detector_id = detector_id + 1
return obj
def _unique_detectors_dict(self):
''' Returns an ordered dictionary of detector objects. '''
from dxtbx.imageset import ImageSweep
from libtbx.containers import OrderedDict
obj = OrderedDict()
for iset in self._imagesets:
if isinstance(iset, ImageSweep):
obj[iset.get_detector()] = None
else:
for i in xrange(len(iset)):
obj[iset.get_detector(i)] = None
detector_id = 0
for detector in obj.keys():
obj[detector] = detector_id
detector_id = detector_id + 1
return obj
def unique_scans(self):
''' Iterate through unique scans. '''
from dxtbx.imageset import ImageSweep
from libtbx.containers import OrderedDict
obj = OrderedDict()
for iset in self._imagesets:
if isinstance(iset, ImageSweep):
obj[iset.get_scan()] = None
else:
for i in range(len(iset)):
try:
model = iset.get_scan(i)
if model is not None:
obj[model] = None
except Exception:
pass
return obj.keys()
def unique_scans(self):
''' Iterate through unique scans. '''
from dxtbx.imageset import ImageSweep
from libtbx.containers import OrderedDict
obj = OrderedDict()
for iset in self._imagesets:
if isinstance(iset, ImageSweep):
obj[iset.get_scan()] = None
else:
for i in xrange(len(iset)):
try:
model = iset.get_scan(i)
if model is not None:
obj[model] = None
except Exception:
pass
return obj.keys()
class loop(DictMixin):
def __init__(self, header=None, data=None):
self._columns = OrderedDict()
self.keys_lower = {}
if header is not None:
for key in header:
self.setdefault(key, flex.std_string())
if data is not None:
# the number of data items must be an exact multiple of the number of headers
assert len(data) % len(
header) == 0, "Wrong number of data items for loop"
n_rows = len(data) // len(header)
n_columns = len(header)
for i in range(n_rows):
self.add_row(
[data[i * n_columns + j] for j in range(n_columns)])
elif header is None and data is not None:
assert isinstance(data, dict) or isinstance(data, OrderedDict)
self.add_columns(data)
self.keys_lower = dict([(key.lower(), key)
for key in self._columns.keys()])
def __setitem__(self, key, value):
if not re.match(tag_re, key):
raise Sorry("%s is not a valid data name" % key)
if len(self) > 0:
assert len(value) == self.size()
if not isinstance(value, flex.std_string):
for flex_numeric_type in (flex.int, flex.double):
if isinstance(value, flex_numeric_type):
value = value.as_string()
else:
try:
value = flex_numeric_type(value).as_string()
except TypeError:
continue
else:
break
if not isinstance(value, flex.std_string):
value = flex.std_string(value)
# value must be a mutable type
assert hasattr(value, '__setitem__')
self._columns[key] = value
self.keys_lower[key.lower()] = key
def __getitem__(self, key):
return self._columns[self.keys_lower[key.lower()]]
def __delitem__(self, key):
del self._columns[self.keys_lower[key.lower()]]
del self.keys_lower[key.lower()]
def keys(self):
return self._columns.keys()
def __repr__(self):
return repr(OrderedDict(self.iteritems()))
def name(self):
return common_substring(self.keys()).rstrip('_').rstrip('.')
def size(self):
size = 0
for column in self.values():
size = max(size, len(column))
return size
def n_rows(self):
return self.size()
def n_columns(self):
return len(self.keys())
def add_row(self, row, default_value="?"):
if isinstance(row, dict):
for key in self:
if key in row:
self[key].append(str(row[key]))
else:
self[key].append(default_value)
else:
assert len(row) == len(self)
for i, key in enumerate(self):
self[key].append(str(row[i]))
def add_column(self, key, values):
if self.size() != 0:
assert len(values) == self.size()
self[key] = values
self.keys_lower[key.lower()] = key
def add_columns(self, columns):
assert isinstance(columns, dict) or isinstance(columns, OrderedDict)
for key, value in columns.iteritems():
self.add_column(key, value)
def update_column(self, key, values):
assert type(key) == type(""), "first argument is column key string"
if self.size() != 0:
assert len(
values) == self.size(), "len(values) %d != self.size() %d" % (
len(values),
self.size(),
)
self[key] = values
self.keys_lower[key.lower()] = key
def delete_row(self, index):
assert index < self.n_rows()
for column in self._columns.values():
del column[index]
def __copy__(self):
new = loop()
new._columns = self._columns.copy()
new.keys_lower = self.keys_lower.copy()
return new
copy = __copy__
def __deepcopy__(self, memo):
new = loop()
new._columns = copy.deepcopy(self._columns, memo)
new.keys_lower = copy.deepcopy(self.keys_lower, memo)
return new
def deepcopy(self):
return copy.deepcopy(self)
def show(self,
out=None,
indent=" ",
indent_row=None,
fmt_str=None,
align_columns=True):
assert self.n_rows() > 0 and self.n_columns() > 0, "keys: %s %d %d" % (
self.keys(),
self.n_rows(),
self.n_columns(),
)
if out is None:
out = sys.stdout
if indent_row is None:
indent_row = indent
assert indent.strip() == ""
assert indent_row.strip() == ""
print >> out, "loop_"
for k in self.keys():
print >> out, indent + k
values = self._columns.values()
range_len_values = range(len(values))
if fmt_str is not None:
# Pretty printing:
# The user is responsible for providing a valid format string.
# Values are not quoted - it is the user's responsibility to place
# appropriate quotes in the format string if a particular value may
# contain spaces.
values = copy.deepcopy(values)
for i, v in enumerate(values):
for flex_numeric_type in (flex.int, flex.double):
if not isinstance(v, flex_numeric_type):
try:
values[i] = flex_numeric_type(v)
except ValueError:
continue
else:
break
if fmt_str is None:
fmt_str = indent_row + ' '.join(["%s"] * len(values))
for i in range(self.size()):
print >> out, fmt_str % tuple(
[values[j][i] for j in range_len_values])
elif align_columns:
fmt_str = []
for i, (k, v) in enumerate(self.iteritems()):
for i_v in range(v.size()):
v[i_v] = format_value(v[i_v])
# exclude and semicolon text fields from column width calculation
v_ = flex.std_string(item for item in v if "\n" not in item)
width = v_.max_element_length()
# See if column contains only number, '.' or '?'
# right-align numerical columns, left-align everything else
v = v.select(~((v == ".") | (v == "?")))
try:
flex.double(v)
except ValueError:
width *= -1
fmt_str.append("%%%is" % width)
fmt_str = indent_row + " ".join(fmt_str)
for i in range(self.size()):
print >> out, (fmt_str %
tuple([values[j][i]
for j in range_len_values])).rstrip()
else:
for i in range(self.size()):
values_to_print = [
format_value(values[j][i]) for j in range_len_values
]
print >> out, ' '.join([indent] + values_to_print)
def __str__(self):
s = StringIO()
self.show(out=s)
return s.getvalue()
def iterrows(self):
""" Warning! Still super-slow! """
keys = self.keys()
s_values = self.values()
range_len_self = range(len(self))
# range is 1% faster than xrange in this particular place.
# tuple (s_values...) is slightly faster than list
for j in range(self.size()):
yield OrderedDict(
zip(keys, (s_values[i][j] for i in range_len_self)))
def find_row(self, kv_dict):
self_keys = self.keys()
for k in kv_dict.keys():
assert k in self_keys
result = []
s_values = self.values()
range_len_self = range(len(self))
for i in range(self.size()):
goodrow = True
for k, v in kv_dict.iteritems():
if self[k][i] != v:
goodrow = False
break
if goodrow:
result.append(
OrderedDict(
zip(self_keys,
[s_values[j][i] for j in range_len_self])))
return result
def sort(self, key=None, reverse=False):
self._columns = OrderedDict(
sorted(self._columns.items(), key=key, reverse=reverse))
def order(self, order):
def _cmp_key(k1, k2):
for i, o in enumerate(order):
if k1 == o: break
for j, o in enumerate(order):
if k2 == o: break
if k1 < k2: return -1
return 1
keys = self._columns.keys()
keys.sort(_cmp_key)
tmp = OrderedDict()
for o in order:
tmp[o] = self._columns[o]
self._columns = tmp
def __eq__(self, other):
if (len(self) != len(other) or self.size() != other.size()
or self.keys() != other.keys()):
return False
for value, other_value in zip(self.values(), other.values()):
if (value == other_value).count(True) != len(value):
return False
return True
class cif(DictMixin):
def __init__(self, blocks=None):
if blocks is not None:
self.blocks = OrderedDict(blocks)
else:
self.blocks = OrderedDict()
self.keys_lower = dict([(key.lower(), key)
for key in self.blocks.keys()])
def __setitem__(self, key, value):
assert isinstance(value, block)
if not re.match(tag_re, '_' + key):
raise Sorry("%s is not a valid data block name" % key)
self.blocks[key] = value
self.keys_lower[key.lower()] = key
def get(self, key, default=None):
key_lower = self.keys_lower.get(key.lower())
if (key_lower is None):
return default
return self.blocks.get(key_lower, default)
def __getitem__(self, key):
result = self.get(key)
if (result is None):
raise KeyError('Unknown CIF data block name: "%s"' % key)
return result
def __delitem__(self, key):
del self.blocks[self.keys_lower[key.lower()]]
del self.keys_lower[key.lower()]
def keys(self):
return self.blocks.keys()
def __repr__(self):
return repr(OrderedDict(self.iteritems()))
def __copy__(self):
return cif(self.blocks.copy())
copy = __copy__
def __deepcopy__(self, memo):
return cif(copy.deepcopy(self.blocks, memo))
def deepcopy(self):
return copy.deepcopy(self)
def show(self,
out=None,
indent=" ",
indent_row=None,
data_name_field_width=34,
loop_format_strings=None,
align_columns=True):
if out is None:
out = sys.stdout
for name, block in self.items():
print >> out, "data_%s" % name
block.show(out=out,
indent=indent,
indent_row=indent_row,
data_name_field_width=data_name_field_width,
loop_format_strings=loop_format_strings,
align_columns=align_columns)
def __str__(self):
s = StringIO()
self.show(out=s)
return s.getvalue()
def validate(self,
dictionary,
show_warnings=True,
error_handler=None,
out=None):
if out is None: out = sys.stdout
from iotbx.cif import validation
errors = {}
if error_handler is None:
error_handler = validation.ErrorHandler()
for key, block in self.blocks.iteritems():
error_handler = error_handler.__class__()
dictionary.set_error_handler(error_handler)
block.validate(dictionary)
errors.setdefault(key, error_handler)
if error_handler.error_count or error_handler.warning_count:
error_handler.show(show_warnings=show_warnings, out=out)
return error_handler
def sort(self, recursive=False, key=None, reverse=False):
self.blocks = OrderedDict(
sorted(self.blocks.items(), key=key, reverse=reverse))
if recursive:
for b in self.blocks.values():
b.sort(recursive=recursive, reverse=reverse)
class loop(DictMixin):
def __init__(self, header=None, data=None):
self._columns = OrderedDict()
self.keys_lower = {}
if header is not None:
for key in header:
self.setdefault(key, flex.std_string())
if data is not None:
# the number of data items must be an exact multiple of the number of headers
assert len(data) % len(header) == 0, "Wrong number of data items for loop"
n_rows = len(data)//len(header)
n_columns = len(header)
for i in range(n_rows):
self.add_row([data[i*n_columns+j] for j in range(n_columns)])
elif header is None and data is not None:
assert isinstance(data, dict) or isinstance(data, OrderedDict)
self.add_columns(data)
self.keys_lower = dict(
[(key.lower(), key) for key in self._columns.keys()])
def __setitem__(self, key, value):
if not re.match(tag_re, key):
raise Sorry("%s is not a valid data name" %key)
if len(self) > 0:
assert len(value) == self.size()
if not isinstance(value, flex.std_string):
for flex_numeric_type in (flex.int, flex.double):
if isinstance(value, flex_numeric_type):
value = value.as_string()
else:
try:
value = flex_numeric_type(value).as_string()
except TypeError:
continue
else:
break
if not isinstance(value, flex.std_string):
value = flex.std_string(value)
# value must be a mutable type
assert hasattr(value, '__setitem__')
self._columns[key] = value
self.keys_lower[key.lower()] = key
def __getitem__(self, key):
return self._columns[self.keys_lower[key.lower()]]
def __delitem__(self, key):
del self._columns[self.keys_lower[key.lower()]]
del self.keys_lower[key.lower()]
def keys(self):
return self._columns.keys()
def __repr__(self):
return repr(OrderedDict(self.iteritems()))
def name(self):
return common_substring(self.keys()).rstrip('_').rstrip('.')
def size(self):
size = 0
for column in self.values():
size = max(size, len(column))
return size
def n_rows(self):
size = 0
for column in self.values():
size = max(size, len(column))
return size
def n_columns(self):
return len(self.keys())
def add_row(self, row, default_value="?"):
if isinstance(row, dict):
for key in self:
if key in row:
self[key].append(str(row[key]))
else:
self[key].append(default_value)
else:
assert len(row) == len(self)
for i, key in enumerate(self):
self[key].append(str(row[i]))
def add_column(self, key, values):
if self.size() != 0:
assert len(values) == self.size()
self[key] = values
self.keys_lower[key.lower()] = key
def add_columns(self, columns):
assert isinstance(columns, dict) or isinstance(columns, OrderedDict)
for key, value in columns.iteritems():
self.add_column(key, value)
def update_column(self, key, values):
assert type(key)==type(""), "first argument is column key string"
if self.size() != 0:
assert len(values) == self.size(), "len(values) %d != self.size() %d" % (
len(values),
self.size(),
)
self[key] = values
self.keys_lower[key.lower()] = key
def delete_row(self, index):
assert index < self.n_rows()
for column in self._columns.values():
del column[index]
def __copy__(self):
new = loop()
new._columns = self._columns.copy()
new.keys_lower = self.keys_lower.copy()
return new
copy = __copy__
def __deepcopy__(self, memo):
new = loop()
new._columns = copy.deepcopy(self._columns, memo)
new.keys_lower = copy.deepcopy(self.keys_lower, memo)
return new
def deepcopy(self):
return copy.deepcopy(self)
def show(self, out=None, indent=" ", indent_row=None, fmt_str=None, align_columns=True):
assert self.n_rows() > 0 and self.n_columns() > 0, "keys: %s %d %d" % (
self.keys(),
self.n_rows(),
self.n_columns(),
)
if out is None:
out = sys.stdout
if indent_row is None:
indent_row = indent
assert indent.strip() == ""
assert indent_row.strip() == ""
print >> out, "loop_"
for k in self.keys():
print >> out, indent + k
values = self._columns.values()
if fmt_str is not None:
# Pretty printing:
# The user is responsible for providing a valid format string.
# Values are not quoted - it is the user's responsibility to place
# appropriate quotes in the format string if a particular value may
# contain spaces.
values = copy.deepcopy(values)
for i, v in enumerate(values):
for flex_numeric_type in (flex.int, flex.double):
if not isinstance(v, flex_numeric_type):
try:
values[i] = flex_numeric_type(v)
except ValueError:
continue
else:
break
if fmt_str is None:
fmt_str = indent_row + ' '.join(["%s"]*len(values))
for i in range(self.size()):
print >> out, fmt_str % tuple([values[j][i] for j in range(len(values))])
elif align_columns:
fmt_str = []
for i, (k, v) in enumerate(self.iteritems()):
for i_v in range(v.size()):
v[i_v] = format_value(v[i_v])
# exclude and semicolon text fields from column width calculation
v_ = flex.std_string(item for item in v if "\n" not in item)
width = v_.max_element_length()
# See if column contains only number, '.' or '?'
# right-align numerical columns, left-align everything else
v = v.select(~( (v == ".") | (v == "?") ))
try:
flex.double(v)
except ValueError:
width *= -1
fmt_str.append("%%%is" %width)
fmt_str = indent_row + " ".join(fmt_str)
for i in range(self.size()):
print >> out, (fmt_str %
tuple([values[j][i]
for j in range(len(values))])).rstrip()
else:
for i in range(self.size()):
values_to_print = [format_value(values[j][i]) for j in range(len(values))]
print >> out, ' '.join([indent] + values_to_print)
def __str__(self):
s = StringIO()
self.show(out=s)
return s.getvalue()
def iterrows(self):
keys = self.keys()
for j in range(self.size()):
yield OrderedDict(zip(keys, [self.values()[i][j] for i in range(len(self))]))
def sort(self, key=None, reverse=False):
self._columns = OrderedDict(
sorted(self._columns.items(), key=key, reverse=reverse))
def order(self, order):
def _cmp_key(k1, k2):
for i, o in enumerate(order):
if k1==o: break
for j, o in enumerate(order):
if k2==o: break
if k1<k2: return -1
return 1
keys = self._columns.keys()
keys.sort(_cmp_key)
tmp = OrderedDict()
for o in order:
tmp[o]=self._columns[o]
self._columns = tmp
def __eq__(self, other):
if (len(self) != len(other) or
self.size() != other.size() or
self.keys() != other.keys()):
return False
for value, other_value in zip(self.values(), other.values()):
if (value == other_value).count(True) != len(value):
return False
return True
class cif(DictMixin):
def __init__(self, blocks=None):
if blocks is not None:
self.blocks = OrderedDict(blocks)
else:
self.blocks = OrderedDict()
self.keys_lower = dict([(key.lower(), key) for key in self.blocks.keys()])
def __setitem__(self, key, value):
assert isinstance(value, block)
if not re.match(tag_re, '_'+key):
raise Sorry("%s is not a valid data block name" %key)
self.blocks[key] = value
self.keys_lower[key.lower()] = key
def get(self, key, default=None):
key_lower = self.keys_lower.get(key.lower())
if (key_lower is None):
return default
return self.blocks.get(key_lower, default)
def __getitem__(self, key):
result = self.get(key)
if (result is None):
raise KeyError('Unknown CIF data block name: "%s"' % key)
return result
def __delitem__(self, key):
del self.blocks[self.keys_lower[key.lower()]]
del self.keys_lower[key.lower()]
def keys(self):
return self.blocks.keys()
def __repr__(self):
return repr(OrderedDict(self.iteritems()))
def __copy__(self):
return cif(self.blocks.copy())
copy = __copy__
def __deepcopy__(self, memo):
return cif(copy.deepcopy(self.blocks, memo))
def deepcopy(self):
return copy.deepcopy(self)
def show(self, out=None, indent=" ", indent_row=None,
data_name_field_width=34,
loop_format_strings=None):
if out is None:
out = sys.stdout
for name, block in self.items():
print >> out, "data_%s" %name
block.show(
out=out, indent=indent, indent_row=indent_row,
data_name_field_width=data_name_field_width,
loop_format_strings=loop_format_strings)
def __str__(self):
s = StringIO()
self.show(out=s)
return s.getvalue()
def validate(self, dictionary, show_warnings=True, error_handler=None, out=None):
if out is None: out = sys.stdout
from iotbx.cif import validation
errors = {}
if error_handler is None:
error_handler = validation.ErrorHandler()
for key, block in self.blocks.iteritems():
error_handler = error_handler.__class__()
dictionary.set_error_handler(error_handler)
block.validate(dictionary)
errors.setdefault(key, error_handler)
if error_handler.error_count or error_handler.warning_count:
error_handler.show(show_warnings=show_warnings, out=out)
return error_handler
def sort(self, recursive=False, key=None, reverse=False):
self.blocks = OrderedDict(sorted(self.blocks.items(), key=key, reverse=reverse))
if recursive:
for b in self.blocks.values():
b.sort(recursive=recursive, reverse=reverse)
class multi_crystal_analysis(object):
def __init__(self, unmerged_intensities, batches_all, n_bins=20, d_min=None,
id_to_batches=None):
sel = unmerged_intensities.sigmas() > 0
unmerged_intensities = unmerged_intensities.select(sel)
batches_all = batches_all.select(sel)
unmerged_intensities.setup_binner(n_bins=n_bins)
unmerged_intensities.show_summary()
self.unmerged_intensities = unmerged_intensities
self.merged_intensities = unmerged_intensities.merge_equivalents().array()
separate = separate_unmerged(
unmerged_intensities, batches_all, id_to_batches=id_to_batches)
self.intensities = separate.intensities
self.batches = separate.batches
run_id_to_batch_id = separate.run_id_to_batch_id
self.individual_merged_intensities = OrderedDict()
for k in self.intensities.keys():
self.intensities[k] = self.intensities[k].resolution_filter(d_min=d_min)
self.batches[k] = self.batches[k].resolution_filter(d_min=d_min)
self.individual_merged_intensities[k] = self.intensities[k].merge_equivalents().array()
if run_id_to_batch_id is not None:
labels = run_id_to_batch_id.values()
else:
labels = None
racc = self.relative_anomalous_cc()
if racc is not None:
self.plot_relative_anomalous_cc(racc, labels=labels)
correlation_matrix, linkage_matrix = self.compute_correlation_coefficient_matrix()
self._cluster_dict = self.to_dict(correlation_matrix, linkage_matrix)
self.plot_cc_matrix(correlation_matrix, linkage_matrix, labels=labels)
self.write_output()
def to_dict(self, correlation_matrix, linkage_matrix):
from scipy.cluster import hierarchy
tree = hierarchy.to_tree(linkage_matrix, rd=False)
leaves_list = hierarchy.leaves_list(linkage_matrix)
d = {}
# http://w3facility.org/question/scipy-dendrogram-to-json-for-d3-js-tree-visualisation/
# https://gist.github.com/mdml/7537455
def add_node(node):
if node.is_leaf(): return
cluster_id = node.get_id() - len(linkage_matrix) - 1
row = linkage_matrix[cluster_id]
d[cluster_id+1] = {
'datasets': [i+1 for i in sorted(node.pre_order())],
'height': row[2],
}
# Recursively add the current node's children
if node.left: add_node(node.left)
if node.right: add_node(node.right)
add_node(tree)
return d
def relative_anomalous_cc(self):
if self.unmerged_intensities.anomalous_flag():
d_min = min([ma.d_min() for ma in self.intensities.values()])
racc = flex.double()
full_set_anom_diffs = self.merged_intensities.anomalous_differences()
for i_wedge in self.individual_merged_intensities.keys():
ma_i = self.individual_merged_intensities[i_wedge].resolution_filter(d_min=d_min)
anom_i = ma_i.anomalous_differences()
anom_cc = anom_i.correlation(full_set_anom_diffs, assert_is_similar_symmetry=False).coefficient()
racc.append(anom_cc)
return racc
def plot_relative_anomalous_cc(self, racc, labels=None):
perm = flex.sort_permutation(racc)
fig = pyplot.figure(dpi=1200, figsize=(16,12))
pyplot.bar(range(len(racc)), list(racc.select(perm)))
if labels is None:
labels = ["%.0f" %(j+1) for j in perm]
assert len(labels) == len(racc)
pyplot.xticks([i+0.5 for i in range(len(racc))], labels)
locs, labels = pyplot.xticks()
pyplot.setp(labels, rotation=70)
pyplot.xlabel("Dataset")
pyplot.ylabel("Relative anomalous correlation coefficient")
fig.savefig("racc.png")
def compute_correlation_coefficient_matrix(self):
from scipy.cluster import hierarchy
import scipy.spatial.distance as ssd
correlation_matrix = flex.double(
flex.grid(len(self.intensities), len(self.intensities)))
d_min = min([ma.d_min() for ma in self.intensities.values()])
for i_wedge in self.individual_merged_intensities.keys():
for j_wedge in self.individual_merged_intensities.keys():
if j_wedge < i_wedge: continue
ma_i = self.individual_merged_intensities[i_wedge].resolution_filter(d_min=d_min)
ma_j = self.individual_merged_intensities[j_wedge].resolution_filter(d_min=d_min)
cc_ij = ma_i.correlation(ma_j).coefficient()
correlation_matrix[(i_wedge,j_wedge)] = cc_ij
correlation_matrix[j_wedge,i_wedge] = cc_ij
diffraction_dissimilarity = 1-correlation_matrix
dist_mat = diffraction_dissimilarity.as_numpy_array()
# convert the redundant n*n square matrix form into a condensed nC2 array
dist_mat = ssd.squareform(dist_mat) # distArray[{n choose 2}-{n-i choose 2} + (j-i-1)] is the distance between points i and j
method = ['single', 'complete', 'average', 'weighted'][2]
linkage_matrix = hierarchy.linkage(dist_mat, method=method)
return correlation_matrix, linkage_matrix
def plot_cc_matrix(self, correlation_matrix, linkage_matrix, labels=None):
from scipy.cluster import hierarchy
ind = hierarchy.fcluster(linkage_matrix, t=0.05, criterion='distance')
# Compute and plot dendrogram.
fig = pyplot.figure(dpi=1200, figsize=(16,12))
axdendro = fig.add_axes([0.09,0.1,0.2,0.8])
Y = linkage_matrix
Z = hierarchy.dendrogram(Y,
color_threshold=0.05,
orientation='right')
axdendro.set_xticks([])
axdendro.set_yticks([])
# Plot distance matrix.
axmatrix = fig.add_axes([0.3,0.1,0.6,0.8])
index = Z['leaves']
D = correlation_matrix.as_numpy_array()
D = D[index,:]
D = D[:,index]
im = axmatrix.matshow(D, aspect='auto', origin='lower')
axmatrix.yaxis.tick_right()
if labels is not None:
axmatrix.xaxis.tick_bottom()
axmatrix.set_xticks(list(range(len(labels))))
axmatrix.set_xticklabels([labels[i] for i in index], rotation=70)
axmatrix.yaxis.set_ticks([])
# Plot colorbar.
axcolor = fig.add_axes([0.91,0.1,0.02,0.8])
pyplot.colorbar(im, cax=axcolor)
# Display and save figure.
fig.savefig('correlation_matrix.png')
fig.clear()
fig = pyplot.figure(dpi=1200, figsize=(16,12))
if labels is None:
labels = ['%i' %(i+1) for i in range(len(self.intensities))]
ddict = hierarchy.dendrogram(linkage_matrix,
#truncate_mode='lastp',
color_threshold=0.05,
labels=labels,
#leaf_rotation=90,
show_leaf_counts=False)
locs, labels = pyplot.xticks()
pyplot.setp(labels, rotation=70)
fig.savefig('dendrogram.png')
import copy
y2_dict = scipy_dendrogram_to_plotly_json(ddict) # above heatmap
x2_dict = copy.deepcopy(y2_dict) # left of heatmap, rotated
for d in y2_dict['data']:
d['yaxis'] = 'y2'
d['xaxis'] = 'x2'
for d in x2_dict['data']:
x = d['x']
y = d['y']
d['x'] = y
d['y'] = x
d['yaxis'] = 'y3'
d['xaxis'] = 'x3'
ccdict = {
'data': [{
'name': 'correlation_matrix',
'x': list(range(D.shape[0])),
'y': list(range(D.shape[1])),
'z': D.tolist(),
'type': 'heatmap',
'colorbar': {
'title': 'Correlation coefficient',
'titleside': 'right',
#'x': 0.96,
#'y': 0.9,
#'titleside': 'top',
#'xanchor': 'right',
'xpad': 0,
#'yanchor': 'top'
},
'colorscale': 'Jet',
'xaxis': 'x',
'yaxis': 'y',
}],
'layout': {
'autosize': False,
'bargap': 0,
'height': 1000,
'hovermode': 'closest',
'margin': {
'r': 20,
't': 50,
'autoexpand': True,
'l': 20
},
'showlegend': False,
'title': 'Dendrogram Heatmap',
'width': 1000,
'xaxis': {
'domain': [0.2, 0.9],
'mirror': 'allticks',
'showgrid': False,
'showline': False,
'showticklabels': True,
'tickmode': 'array',
'ticks': '',
'ticktext': y2_dict['layout']['xaxis']['ticktext'],
'tickvals': list(range(len(y2_dict['layout']['xaxis']['ticktext']))),
'tickangle': 300,
'title': '',
'type': 'linear',
'zeroline': False
},
'yaxis': {
'domain': [0, 0.78],
'anchor': 'x',
'mirror': 'allticks',
'showgrid': False,
'showline': False,
'showticklabels': True,
'tickmode': 'array',
'ticks': '',
'ticktext': y2_dict['layout']['xaxis']['ticktext'],
'tickvals': list(range(len(y2_dict['layout']['xaxis']['ticktext']))),
'title': '',
'type': 'linear',
'zeroline': False
},
'xaxis2': {
'domain': [0.2, 0.9],
'anchor': 'y2',
'showgrid': False,
'showline': False,
'showticklabels': False,
'zeroline': False
},
'yaxis2': {
'domain': [0.8, 1],
'anchor': 'x2',
'showgrid': False,
'showline': False,
'zeroline': False
},
'xaxis3': {
'domain': [0.0, 0.1],
'anchor': 'y3',
'range': [max(max(d['x']) for d in x2_dict['data']), 0],
'showgrid': False,
'showline': False,
'tickangle': 300,
'zeroline': False
},
'yaxis3': {
'domain': [0, 0.78],
'anchor': 'x3',
'showgrid': False,
'showline': False,
'showticklabels': False,
'zeroline': False
},
}
}
d = ccdict
d['data'].extend(y2_dict['data'])
d['data'].extend(x2_dict['data'])
d['clusters'] = self._cluster_dict
import json
with open('intensity_clusters.json', 'wb') as f:
json.dump(d, f, indent=2)
def write_output(self):
rows = [["cluster_id", "# datasets", "height", "datasets"]]
for cid in sorted(self._cluster_dict.keys()):
cluster = self._cluster_dict[cid]
datasets = cluster['datasets']
rows.append([str(cid), str(len(datasets)),
'%.2f' %cluster['height'], ' '.join(['%s'] * len(datasets)) % tuple(datasets)])
with open('intensity_clustering.txt', 'wb') as f:
from libtbx import table_utils
print >> f, table_utils.format(
rows, has_header=True, prefix="|", postfix="|")
class XInfo(object):
'''A class to represent all of the input to the xia2dpa system, with
enough information to allow structure solution, as parsed from a
.xinfo file, an example of which is in the source code.'''
def __init__(self, xinfo_file, sweep_ids=None, sweep_ranges=None):
'''Initialise myself from an input .xinfo file.'''
# first initialise all of the data structures which will hold the
# information...
self._project = None
self._crystals = OrderedDict()
if sweep_ids is not None:
sweep_ids = [s.lower() for s in sweep_ids]
if sweep_ranges is not None:
assert sweep_ids is not None
assert len(sweep_ids) == len(sweep_ranges)
self._sweep_ids = sweep_ids
self._sweep_ranges = sweep_ranges
# read the contents of the xinfo file
self._parse_project(xinfo_file)
self._validate()
return
def get_output(self):
'''Generate a string representation of the project.'''
text = 'Project %s\n' % self._project
for crystal in self._crystals.keys():
text += 'Crystal %s\n' % crystal
text += '%s\n' % self._crystals[crystal].get_output()
# remove a trailing newline...
return text[:-1]
def get_project(self):
return self._project
def get_crystals(self):
return self._crystals
def _validate(self):
'''Validate the structure of this object, ensuring that
everything looks right... raise exception if I find something
wrong.'''
return True
def _parse_project(self, xinfo_file):
'''Parse & validate the contents of the .xinfo file. This parses the
project element (i.e. the whole thing..)'''
project_records = []
for r in open(xinfo_file, 'r').readlines():
record = r.strip()
if not record:
pass
elif record[0] == '!' or record[0] == '#':
pass
else :
# then it may contain something useful...
project_records.append(record)
# so now we have loaded the whole file into memory stripping
# out the crud... let's look for something useful
for i in range(len(project_records)):
record = project_records[i]
if 'BEGIN PROJECT' in record:
self._project = record.replace('BEGIN PROJECT', '').strip()
if 'END PROJECT' in record:
if not self._project == record.replace(
'END PROJECT', '').strip():
raise RuntimeError, 'error parsing END PROJECT record'
# next look for crystals
if 'BEGIN CRYSTAL ' in record:
crystal_records = [record]
while True:
i += 1
record = project_records[i]
crystal_records.append(record)
if 'END CRYSTAL ' in record:
break
self._parse_crystal(crystal_records)
# that's everything, because parse_crystal handles
# the rest...
return
def _parse_crystal(self, crystal_records):
'''Parse the interesting information out of the crystal
description.'''
crystal = ''
for i in range(len(crystal_records)):
record = crystal_records[i]
if 'BEGIN CRYSTAL ' in record:
# we should only ever have one of these records in
# a call to this method
if crystal != '':
raise RuntimeError, 'error in BEGIN CRYSTAL record'
crystal = record.replace('BEGIN CRYSTAL ', '').strip()
if crystal in self._crystals:
raise RuntimeError, 'crystal %s already exists' % \
crystal
# cardinality:
#
# sequence - exactly one, a long string
# wavelengths - a dictionary of data structures keyed by the
# wavelength id
# sweeps - a dictionary of data structures keyed by the
# sweep id
# ha_info - exactly one dictionary containing the heavy atom
# information
self._crystals[crystal] = {
'sequence':'',
'wavelengths': OrderedDict(),
'samples': OrderedDict(),
'sweeps': OrderedDict(),
'ha_info': OrderedDict(),
'crystal_data': OrderedDict()
}
# next look for interesting stuff in the data structure...
# starting with the sequence
if 'BEGIN AA_SEQUENCE' in record:
sequence = ''
i += 1
record = crystal_records[i]
while record != 'END AA_SEQUENCE':
if not '#' in record or '!' in record:
sequence += record.strip()
i += 1
record = crystal_records[i]
if self._crystals[crystal]['sequence'] != '':
raise RuntimeError, 'error two SEQUENCE records found'
self._crystals[crystal]['sequence'] = sequence
# look for heavy atom information
if 'BEGIN HA_INFO' in record:
i += 1
record = crystal_records[i]
while record != 'END HA_INFO':
key = record.split()[0].lower()
value = record.split()[1]
# things which are numbers are integers...
if 'number' in key:
value = int(value)
self._crystals[crystal]['ha_info'][key] = value
i += 1
record = crystal_records[i]
if 'BEGIN SAMPLE' in record:
sample = record.replace('BEGIN SAMPLE ', '').strip()
i += 1
record = crystal_records[i]
while not 'END SAMPLE' in record:
i += 1
record = crystal_records[i]
self._crystals[crystal]['samples'][sample] = {}
# look for wavelength definitions
# FIXME need to check that there are not two wavelength
# definitions with the same numerical value for the wavelength -
# unless this is some way of handling RIP? maybe a NOFIXME.
# look for data blocks
if 'BEGIN CRYSTAL_DATA' in record:
i += 1
record = crystal_records[i]
while not 'END CRYSTAL_DATA' in record:
key = record.split()[0].lower()
value = record.replace(record.split()[0], '').strip()
self._crystals[crystal]['crystal_data'][key] = value
i += 1
record = crystal_records[i]
if 'BEGIN WAVELENGTH ' in record:
wavelength = record.replace('BEGIN WAVELENGTH ', '').strip()
# check that this is a new wavelength definition
if wavelength in self._crystals[crystal]['wavelengths']:
raise RuntimeError, \
'wavelength %s already exists for crystal %s' % \
(wavelength, crystal)
self._crystals[crystal]['wavelengths'][wavelength] = { }
i += 1
record = crystal_records[i]
# populate this with interesting things
while not 'END WAVELENGTH' in record:
# deal with a nested WAVELENGTH_STATISTICS block
if 'BEGIN WAVELENGTH_STATISTICS' in record:
self._crystals[crystal]['wavelengths'][
wavelength]['statistics'] = { }
i += 1
record = crystal_records[i]
while not 'END WAVELENGTH_STATISTICS' in record:
key, value = tuple(record.split())
self._crystals[crystal]['wavelengths'][
wavelength]['statistics'][
key.lower()] = float(value)
i += 1
record = crystal_records[i]
# else deal with the usual tokens
key = record.split()[0].lower()
if key == 'resolution':
lst = record.split()
if len(lst) < 2 or len(lst) > 3:
raise RuntimeError, 'resolution dmin [dmax]'
if len(lst) == 2:
dmin = float(lst[1])
self._crystals[crystal]['wavelengths'][
wavelength]['dmin'] = dmin
else:
dmin = min(map(float, lst[1:]))
dmax = max(map(float, lst[1:]))
self._crystals[crystal]['wavelengths'][
wavelength]['dmin'] = dmin
self._crystals[crystal]['wavelengths'][
wavelength]['dmax'] = dmax
i += 1
record = crystal_records[i]
continue
if len(record.split()) == 1:
raise RuntimeError, 'missing value for token %s' % \
record.split()[0]
try:
value = float(record.split()[1])
except ValueError, e:
value = record.replace(record.split()[0], '').strip()
self._crystals[crystal]['wavelengths'][
wavelength][key] = value
i += 1
record = crystal_records[i]
# next look for sweeps, checking that the wavelength
# definitions match up...
if 'BEGIN SWEEP' in record:
sweep = record.replace('BEGIN SWEEP', '').strip()
if self._sweep_ids is not None and sweep.lower() not in self._sweep_ids:
continue
elif self._sweep_ranges is not None:
start_end = self._sweep_ranges[self._sweep_ids.index(sweep.lower())]
else:
start_end = None
if sweep in self._crystals[crystal]['sweeps']:
raise RuntimeError, \
'sweep %s already exists for crystal %s' % \
(sweep, crystal)
self._crystals[crystal]['sweeps'][sweep] = { }
self._crystals[crystal]['sweeps'][sweep][
'excluded_regions'] = []
if start_end is not None:
self._crystals[crystal]['sweeps'][sweep][
'start_end'] = start_end
# in here I expect to find IMAGE, DIRECTORY, WAVELENGTH
# and optionally BEAM
# FIXME 30/OCT/06 this may not be the case, for instance
# if an INTEGRATED_REFLECTION_FILE record is in there...
# c/f XProject.py, XSweep.py
i += 1
record = crystal_records[i]
# populate this with interesting things
while not 'END SWEEP' in record:
# allow for WAVELENGTH_ID (bug # 2358)
if 'WAVELENGTH_ID' == record.split()[0]:
record = record.replace('WAVELENGTH_ID',
'WAVELENGTH')
if 'WAVELENGTH' == record.split()[0]:
wavelength = record.replace('WAVELENGTH', '').strip()
if not wavelength in self._crystals[crystal]['wavelengths'].keys():
raise RuntimeError, \
'wavelength %s unknown for crystal %s' % \
(wavelength, crystal)
self._crystals[crystal]['sweeps'][sweep]['wavelength'] = wavelength
elif 'SAMPLE' == record.split()[0]:
sample = record.replace('SAMPLE ', '').strip()
if not sample in self._crystals[crystal]['samples'].keys():
raise RuntimeError, \
'sample %s unknown for crystal %s' % (sample, crystal)
self._crystals[crystal]['sweeps'][sweep]['sample'] = sample
elif 'BEAM' == record.split()[0]:
beam = map(float, record.split()[1:])
self._crystals[crystal]['sweeps'][sweep]['beam'] = beam
elif 'DISTANCE' == record.split()[0]:
distance = float(record.split()[1])
self._crystals[crystal]['sweeps'][sweep]['distance'] = distance
elif 'EPOCH' == record.split()[0]:
epoch = int(record.split()[1])
self._crystals[crystal]['sweeps'][sweep]['epoch'] = epoch
elif 'REVERSEPHI' == record.split()[0]:
self._crystals[crystal]['sweeps'][sweep]['reversephi'] = True
elif 'START_END' == record.split()[0]:
if 'start_end' not in self._crystals[crystal]['sweeps'][sweep]:
start_end = map(int, record.split()[1:])
if len(start_end) != 2:
raise RuntimeError, \
'START_END start end, not "%s"' % record
self._crystals[crystal]['sweeps'][sweep]['start_end'] = start_end
elif 'EXCLUDE' == record.split()[0]:
if record.split()[1].upper() == 'ICE':
self._crystals[crystal]['sweeps'][sweep]['ice'] = True
else:
excluded_region = map(float, record.split()[1:])
if len(excluded_region) != 2:
raise RuntimeError, \
'EXCLUDE upper lower, not "%s". \
eg. EXCLUDE 2.28 2.22' % record
if excluded_region[0] <= excluded_region[1]:
raise RuntimeError, \
'EXCLUDE upper lower, where upper \
must be greater than lower (not "%s").\n\
eg. EXCLUDE 2.28 2.22' % record
self._crystals[crystal]['sweeps'][sweep]['excluded_regions'].append(
excluded_region)
else:
key = record.split()[0]
value = record.replace(key, '').strip()
self._crystals[crystal]['sweeps'][sweep][key] = value
i += 1
record = crystal_records[i]
# now look for one-record things
if 'SCALED_MERGED_REFLECTION_FILE' in record:
self._crystals[crystal][
'scaled_merged_reflection_file'] = \
record.replace('SCALED_MERGED_REFLECTION_FILE',
'').strip()
if 'REFERENCE_REFLECTION_FILE' in record:
self._crystals[crystal][
'reference_reflection_file'] = \
record.replace('REFERENCE_REFLECTION_FILE',
'').strip()
if 'FREER_FILE' in record:
# free file also needs to be used for indexing reference to
# make any sense at all...
self._crystals[crystal][
'freer_file'] = record.replace('FREER_FILE', '').strip()
self._crystals[crystal][
'reference_reflection_file'] = \
record.replace('FREER_FILE', '').strip()
# user assigned spacegroup and cell constants
if 'USER_SPACEGROUP' in record:
self._crystals[crystal][
'user_spacegroup'] = record.replace(
'USER_SPACEGROUP', '').strip()
if 'USER_CELL' in record:
self._crystals[crystal][
'user_cell'] = tuple(map(float, record.split()[1:]))
