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cloudmesh/cloudmesh-common | cloudmesh/common/BaseConfigDict.py | read_yaml_config | def read_yaml_config(filename, check=True, osreplace=True, exit=True):
"""
reads in a yaml file from the specified filename. If check is set to true
the code will fail if the file does not exist. However if it is set to
false and the file does not exist, None is returned.
:param exit: if true is exist with sys exit
:param osreplace: if true replaces environment variables from the OS
:param filename: the file name
:param check: if True fails if the file does not exist,
if False and the file does not exist return will be None
"""
location = filename
if location is not None:
location = path_expand(location)
if not os.path.exists(location) and not check:
return None
if check and os.path.exists(location):
# test for tab in yaml file
if check_file_for_tabs(location):
log.error("The file {0} contains tabs. yaml "
"Files are not allowed to contain tabs".format(location))
sys.exit()
result = None
try:
if osreplace:
result = open(location, 'r').read()
t = Template(result)
result = t.substitute(os.environ)
# data = yaml.safe_load(result)
data = ordered_load(result, yaml.SafeLoader)
else:
f = open(location, "r")
# data = yaml.safe_load(f)
data = ordered_load(result, yaml.SafeLoader)
f.close()
return data
except Exception as e:
log.error(
"The file {0} fails with a yaml read error".format(filename))
Error.traceback(e)
sys.exit()
else:
log.error("The file {0} does not exist.".format(filename))
if exit:
sys.exit()
return None | python | def read_yaml_config(filename, check=True, osreplace=True, exit=True):
"""
reads in a yaml file from the specified filename. If check is set to true
the code will fail if the file does not exist. However if it is set to
false and the file does not exist, None is returned.
:param exit: if true is exist with sys exit
:param osreplace: if true replaces environment variables from the OS
:param filename: the file name
:param check: if True fails if the file does not exist,
if False and the file does not exist return will be None
"""
location = filename
if location is not None:
location = path_expand(location)
if not os.path.exists(location) and not check:
return None
if check and os.path.exists(location):
# test for tab in yaml file
if check_file_for_tabs(location):
log.error("The file {0} contains tabs. yaml "
"Files are not allowed to contain tabs".format(location))
sys.exit()
result = None
try:
if osreplace:
result = open(location, 'r').read()
t = Template(result)
result = t.substitute(os.environ)
# data = yaml.safe_load(result)
data = ordered_load(result, yaml.SafeLoader)
else:
f = open(location, "r")
# data = yaml.safe_load(f)
data = ordered_load(result, yaml.SafeLoader)
f.close()
return data
except Exception as e:
log.error(
"The file {0} fails with a yaml read error".format(filename))
Error.traceback(e)
sys.exit()
else:
log.error("The file {0} does not exist.".format(filename))
if exit:
sys.exit()
return None | reads in a yaml file from the specified filename. If check is set to true
the code will fail if the file does not exist. However if it is set to
false and the file does not exist, None is returned.
:param exit: if true is exist with sys exit
:param osreplace: if true replaces environment variables from the OS
:param filename: the file name
:param check: if True fails if the file does not exist,
if False and the file does not exist return will be None | https://github.com/cloudmesh/cloudmesh-common/blob/ae4fae09cd78205d179ea692dc58f0b0c8fea2b8/cloudmesh/common/BaseConfigDict.py#L129-L185 |
cloudmesh/cloudmesh-common | cloudmesh/common/BaseConfigDict.py | custom_print | def custom_print(data_structure, indent):
"""
prints a given data structure such as a dict or ordered dict at a given indentation level
:param data_structure:
:param indent:
:return:
"""
for key, value in data_structure.items():
print("\n%s%s:" % (' ' * attribute_indent * indent, str(key)), end=' ')
if isinstance(value, OrderedDict):
custom_print(value, indent + 1)
elif isinstance(value, dict):
custom_print(value, indent + 1)
else:
print("%s" % (str(value)), end=' ') | python | def custom_print(data_structure, indent):
"""
prints a given data structure such as a dict or ordered dict at a given indentation level
:param data_structure:
:param indent:
:return:
"""
for key, value in data_structure.items():
print("\n%s%s:" % (' ' * attribute_indent * indent, str(key)), end=' ')
if isinstance(value, OrderedDict):
custom_print(value, indent + 1)
elif isinstance(value, dict):
custom_print(value, indent + 1)
else:
print("%s" % (str(value)), end=' ') | prints a given data structure such as a dict or ordered dict at a given indentation level
:param data_structure:
:param indent:
:return: | https://github.com/cloudmesh/cloudmesh-common/blob/ae4fae09cd78205d179ea692dc58f0b0c8fea2b8/cloudmesh/common/BaseConfigDict.py#L209-L223 |
cloudmesh/cloudmesh-common | cloudmesh/common/BaseConfigDict.py | OrderedJsonEncoder.encode | def encode(self, o, depth=0):
"""
encode the json object at given depth
:param o: the object
:param depth: the depth
:return: the json encoding
"""
if isinstance(o, OrderedDict):
return "{" + ",\n ".join([self.encode(k) + ":" +
self.encode(v, depth + 1)
for (k, v) in o.items()]) + "}\n"
else:
return simplejson.JSONEncoder.encode(self, o) | python | def encode(self, o, depth=0):
"""
encode the json object at given depth
:param o: the object
:param depth: the depth
:return: the json encoding
"""
if isinstance(o, OrderedDict):
return "{" + ",\n ".join([self.encode(k) + ":" +
self.encode(v, depth + 1)
for (k, v) in o.items()]) + "}\n"
else:
return simplejson.JSONEncoder.encode(self, o) | encode the json object at given depth
:param o: the object
:param depth: the depth
:return: the json encoding | https://github.com/cloudmesh/cloudmesh-common/blob/ae4fae09cd78205d179ea692dc58f0b0c8fea2b8/cloudmesh/common/BaseConfigDict.py#L194-L206 |
cloudmesh/cloudmesh-common | cloudmesh/common/BaseConfigDict.py | BaseConfigDict._update_meta | def _update_meta(self):
"""
internal function to define the metadata regarding filename, location,
and prefix.
"""
for v in ["filename", "location", "prefix"]:
if "meta" not in self:
self["meta"] = {}
self["meta"][v] = self[v]
del self[v] | python | def _update_meta(self):
"""
internal function to define the metadata regarding filename, location,
and prefix.
"""
for v in ["filename", "location", "prefix"]:
if "meta" not in self:
self["meta"] = {}
self["meta"][v] = self[v]
del self[v] | internal function to define the metadata regarding filename, location,
and prefix. | https://github.com/cloudmesh/cloudmesh-common/blob/ae4fae09cd78205d179ea692dc58f0b0c8fea2b8/cloudmesh/common/BaseConfigDict.py#L264-L273 |
cloudmesh/cloudmesh-common | cloudmesh/common/BaseConfigDict.py | BaseConfigDict.load | def load(self, filename):
"""
Loads the yaml file with the given filename.
:param filename: the name of the yaml file
"""
self._set_filename(filename)
if os.path.isfile(self['location']):
# d = OrderedDict(read_yaml_config(self['location'], check=True))
d = read_yaml_config(self['location'], check=True)
with open(self['location']) as myfile:
document = myfile.read()
x = yaml.load(document, Loader=yaml.FullLoader)
try:
self.update(d)
except:
print("ERROR: can not find", self["location"])
sys.exit()
else:
print(
"Error while reading and updating the configuration file {:}".format(
filename)) | python | def load(self, filename):
"""
Loads the yaml file with the given filename.
:param filename: the name of the yaml file
"""
self._set_filename(filename)
if os.path.isfile(self['location']):
# d = OrderedDict(read_yaml_config(self['location'], check=True))
d = read_yaml_config(self['location'], check=True)
with open(self['location']) as myfile:
document = myfile.read()
x = yaml.load(document, Loader=yaml.FullLoader)
try:
self.update(d)
except:
print("ERROR: can not find", self["location"])
sys.exit()
else:
print(
"Error while reading and updating the configuration file {:}".format(
filename)) | Loads the yaml file with the given filename.
:param filename: the name of the yaml file | https://github.com/cloudmesh/cloudmesh-common/blob/ae4fae09cd78205d179ea692dc58f0b0c8fea2b8/cloudmesh/common/BaseConfigDict.py#L284-L307 |
cloudmesh/cloudmesh-common | cloudmesh/common/BaseConfigDict.py | BaseConfigDict.error_keys_not_found | def error_keys_not_found(self, keys):
"""
Check if the requested keys are found in the dict.
:param keys: keys to be looked for
"""
try:
log.error("Filename: {0}".format(self['meta']['location']))
except:
log.error("Filename: {0}".format(self['location']))
log.error("Key '{0}' does not exist".format('.'.join(keys)))
indent = ""
last_index = len(keys) - 1
for i, k in enumerate(keys):
if i == last_index:
log.error(indent + k + ": <- this value is missing")
else:
log.error(indent + k + ":")
indent += " " | python | def error_keys_not_found(self, keys):
"""
Check if the requested keys are found in the dict.
:param keys: keys to be looked for
"""
try:
log.error("Filename: {0}".format(self['meta']['location']))
except:
log.error("Filename: {0}".format(self['location']))
log.error("Key '{0}' does not exist".format('.'.join(keys)))
indent = ""
last_index = len(keys) - 1
for i, k in enumerate(keys):
if i == last_index:
log.error(indent + k + ": <- this value is missing")
else:
log.error(indent + k + ":")
indent += " " | Check if the requested keys are found in the dict.
:param keys: keys to be looked for | https://github.com/cloudmesh/cloudmesh-common/blob/ae4fae09cd78205d179ea692dc58f0b0c8fea2b8/cloudmesh/common/BaseConfigDict.py#L361-L379 |
cloudmesh/cloudmesh-common | cloudmesh/common/BaseConfigDict.py | BaseConfigDict.yaml | def yaml(self):
"""
returns the yaml output of the dict.
"""
return ordered_dump(OrderedDict(self),
Dumper=yaml.SafeDumper,
default_flow_style=False) | python | def yaml(self):
"""
returns the yaml output of the dict.
"""
return ordered_dump(OrderedDict(self),
Dumper=yaml.SafeDumper,
default_flow_style=False) | returns the yaml output of the dict. | https://github.com/cloudmesh/cloudmesh-common/blob/ae4fae09cd78205d179ea692dc58f0b0c8fea2b8/cloudmesh/common/BaseConfigDict.py#L393-L399 |
cloudmesh/cloudmesh-common | cloudmesh/common/BaseConfigDict.py | BaseConfigDict.get | def get(self, *keys):
"""
returns the dict of the information as read from the yaml file. To
access the file safely, you can use the keys in the order of the
access.
Example: get("provisioner","policy") will return the value of
config["provisioner"]["policy"] from the yaml file if it does not exists
an error will be printing that the value does not exists. Alternatively
you can use the . notation e.g. get("provisioner.policy")
"""
if keys is None:
return self
if "." in keys[0]:
keys = keys[0].split('.')
element = self
for v in keys:
try:
element = element[v]
except KeyError:
self.error_keys_not_found(keys)
# sys.exit()
return element | python | def get(self, *keys):
"""
returns the dict of the information as read from the yaml file. To
access the file safely, you can use the keys in the order of the
access.
Example: get("provisioner","policy") will return the value of
config["provisioner"]["policy"] from the yaml file if it does not exists
an error will be printing that the value does not exists. Alternatively
you can use the . notation e.g. get("provisioner.policy")
"""
if keys is None:
return self
if "." in keys[0]:
keys = keys[0].split('.')
element = self
for v in keys:
try:
element = element[v]
except KeyError:
self.error_keys_not_found(keys)
# sys.exit()
return element | returns the dict of the information as read from the yaml file. To
access the file safely, you can use the keys in the order of the
access.
Example: get("provisioner","policy") will return the value of
config["provisioner"]["policy"] from the yaml file if it does not exists
an error will be printing that the value does not exists. Alternatively
you can use the . notation e.g. get("provisioner.policy") | https://github.com/cloudmesh/cloudmesh-common/blob/ae4fae09cd78205d179ea692dc58f0b0c8fea2b8/cloudmesh/common/BaseConfigDict.py#L425-L447 |
cloudmesh/cloudmesh-common | cloudmesh/common/BaseConfigDict.py | BaseConfigDict.set | def set(self, value, *keys):
"""
Sets the dict of the information as read from the yaml file. To access
the file safely, you can use the keys in the order of the access.
Example: set("{'project':{'fg82':[i0-i10]}}", "provisioner","policy")
will set the value of config["provisioner"]["policy"] in the yaml file if
it does not exists an error will be printing that the value does not
exists. Alternatively you can use the . notation e.g.
set("{'project':{'fg82':[i0-i10]}}", "provisioner.policy")
"""
element = self
if keys is None:
return self
if '.' in keys[0]:
keys = keys[0].split(".")
nested_str = ''.join(["['{0}']".format(x) for x in keys])
# Safely evaluate an expression to see if it is one of the Python
# literal structures: strings, numbers, tuples, lists, dicts, booleans,
# and None. Quoted string will be used if it is none of these types.
try:
ast.literal_eval(str(value))
converted = str(value)
except ValueError:
converted = "'" + str(value) + "'"
exec("self" + nested_str + "=" + converted)
return element | python | def set(self, value, *keys):
"""
Sets the dict of the information as read from the yaml file. To access
the file safely, you can use the keys in the order of the access.
Example: set("{'project':{'fg82':[i0-i10]}}", "provisioner","policy")
will set the value of config["provisioner"]["policy"] in the yaml file if
it does not exists an error will be printing that the value does not
exists. Alternatively you can use the . notation e.g.
set("{'project':{'fg82':[i0-i10]}}", "provisioner.policy")
"""
element = self
if keys is None:
return self
if '.' in keys[0]:
keys = keys[0].split(".")
nested_str = ''.join(["['{0}']".format(x) for x in keys])
# Safely evaluate an expression to see if it is one of the Python
# literal structures: strings, numbers, tuples, lists, dicts, booleans,
# and None. Quoted string will be used if it is none of these types.
try:
ast.literal_eval(str(value))
converted = str(value)
except ValueError:
converted = "'" + str(value) + "'"
exec("self" + nested_str + "=" + converted)
return element | Sets the dict of the information as read from the yaml file. To access
the file safely, you can use the keys in the order of the access.
Example: set("{'project':{'fg82':[i0-i10]}}", "provisioner","policy")
will set the value of config["provisioner"]["policy"] in the yaml file if
it does not exists an error will be printing that the value does not
exists. Alternatively you can use the . notation e.g.
set("{'project':{'fg82':[i0-i10]}}", "provisioner.policy") | https://github.com/cloudmesh/cloudmesh-common/blob/ae4fae09cd78205d179ea692dc58f0b0c8fea2b8/cloudmesh/common/BaseConfigDict.py#L449-L477 |
cloudmesh/cloudmesh-common | cloudmesh/common/BaseConfigDict.py | BaseConfigDict.attribute | def attribute(self, keys):
"""
TODO: document this method
:param keys:
"""
if self['meta']['prefix'] is None:
k = keys
else:
k = self['meta']['prefix'] + "." + keys
return self.get(k) | python | def attribute(self, keys):
"""
TODO: document this method
:param keys:
"""
if self['meta']['prefix'] is None:
k = keys
else:
k = self['meta']['prefix'] + "." + keys
return self.get(k) | TODO: document this method
:param keys: | https://github.com/cloudmesh/cloudmesh-common/blob/ae4fae09cd78205d179ea692dc58f0b0c8fea2b8/cloudmesh/common/BaseConfigDict.py#L488-L498 |
cloudmesh/cloudmesh-common | cloudmesh/common/Printer.py | Printer.flatwrite | def flatwrite(cls, table,
order=None,
header=None,
output="table",
sort_keys=True,
show_none="",
sep="."
):
"""
writes the information given in the table
:param table: the table of values
:param order: the order of the columns
:param header: the header for the columns
:param output: the format (default is table, values are raw, csv, json, yaml, dict
:param sort_keys: if true the table is sorted
:param show_none: passed along to the list or dict printer
:param sep: uses sep as the separator for csv printer
:return:
"""
flat = flatten(table, sep=sep)
return Printer.write(flat,
sort_keys=sort_keys,
order=order,
header=header,
output=output) | python | def flatwrite(cls, table,
order=None,
header=None,
output="table",
sort_keys=True,
show_none="",
sep="."
):
"""
writes the information given in the table
:param table: the table of values
:param order: the order of the columns
:param header: the header for the columns
:param output: the format (default is table, values are raw, csv, json, yaml, dict
:param sort_keys: if true the table is sorted
:param show_none: passed along to the list or dict printer
:param sep: uses sep as the separator for csv printer
:return:
"""
flat = flatten(table, sep=sep)
return Printer.write(flat,
sort_keys=sort_keys,
order=order,
header=header,
output=output) | writes the information given in the table
:param table: the table of values
:param order: the order of the columns
:param header: the header for the columns
:param output: the format (default is table, values are raw, csv, json, yaml, dict
:param sort_keys: if true the table is sorted
:param show_none: passed along to the list or dict printer
:param sep: uses sep as the separator for csv printer
:return: | https://github.com/cloudmesh/cloudmesh-common/blob/ae4fae09cd78205d179ea692dc58f0b0c8fea2b8/cloudmesh/common/Printer.py#L24-L50 |
cloudmesh/cloudmesh-common | cloudmesh/common/Printer.py | Printer.write | def write(cls, table,
order=None,
header=None,
output="table",
sort_keys=True,
show_none=""
):
"""
writes the information given in the table
:param table: the table of values
:param order: the order of the columns
:param header: the header for the columns
:param output: the format (default is table, values are raw, csv, json, yaml, dict
:param sort_keys: if true the table is sorted
:param show_none: passed along to the list or dict printer
:return:
"""
if output == "raw":
return table
elif table is None:
return None
elif type(table) in [dict, dotdict]:
return cls.dict(table,
order=order,
header=header,
output=output,
sort_keys=sort_keys,
show_none=show_none)
elif type(table) == list:
return cls.list(table,
order=order, header=header, output=output,
sort_keys=sort_keys, show_none=show_none)
else:
Console.error("unkown type {0}".format(type(table))) | python | def write(cls, table,
order=None,
header=None,
output="table",
sort_keys=True,
show_none=""
):
"""
writes the information given in the table
:param table: the table of values
:param order: the order of the columns
:param header: the header for the columns
:param output: the format (default is table, values are raw, csv, json, yaml, dict
:param sort_keys: if true the table is sorted
:param show_none: passed along to the list or dict printer
:return:
"""
if output == "raw":
return table
elif table is None:
return None
elif type(table) in [dict, dotdict]:
return cls.dict(table,
order=order,
header=header,
output=output,
sort_keys=sort_keys,
show_none=show_none)
elif type(table) == list:
return cls.list(table,
order=order, header=header, output=output,
sort_keys=sort_keys, show_none=show_none)
else:
Console.error("unkown type {0}".format(type(table))) | writes the information given in the table
:param table: the table of values
:param order: the order of the columns
:param header: the header for the columns
:param output: the format (default is table, values are raw, csv, json, yaml, dict
:param sort_keys: if true the table is sorted
:param show_none: passed along to the list or dict printer
:return: | https://github.com/cloudmesh/cloudmesh-common/blob/ae4fae09cd78205d179ea692dc58f0b0c8fea2b8/cloudmesh/common/Printer.py#L53-L88 |
cloudmesh/cloudmesh-common | cloudmesh/common/Printer.py | Printer.list | def list(cls,
l,
order=None,
header=None,
output="table",
sort_keys=True,
show_none=""
):
"""
:param l: l is a list not a dict
:param order:
:param header:
:param output:
:param sort_keys:
:param show_none:
:return:
"""
d = {}
count = 0
for entry in l:
name = str(count)
d[name] = entry
count += 1
return cls.dict(d,
order=order,
header=header,
sort_keys=sort_keys,
output=output,
show_none=show_none) | python | def list(cls,
l,
order=None,
header=None,
output="table",
sort_keys=True,
show_none=""
):
"""
:param l: l is a list not a dict
:param order:
:param header:
:param output:
:param sort_keys:
:param show_none:
:return:
"""
d = {}
count = 0
for entry in l:
name = str(count)
d[name] = entry
count += 1
return cls.dict(d,
order=order,
header=header,
sort_keys=sort_keys,
output=output,
show_none=show_none) | :param l: l is a list not a dict
:param order:
:param header:
:param output:
:param sort_keys:
:param show_none:
:return: | https://github.com/cloudmesh/cloudmesh-common/blob/ae4fae09cd78205d179ea692dc58f0b0c8fea2b8/cloudmesh/common/Printer.py#L91-L119 |
cloudmesh/cloudmesh-common | cloudmesh/common/Printer.py | Printer.dict | def dict(cls,
d,
order=None,
header=None,
output="table",
sort_keys=True,
show_none=""):
"""
TODO
:param d: A a dict with dicts of the same type.
:type d: dict
:param order:The order in which the columns are printed.
The order is specified by the key names of the dict.
:type order:
:param header: The Header of each of the columns
:type header: list or tuple of field names
:param output: type of output (table, csv, json, yaml or dict)
:type output: string
:param sort_keys:
:type sort_keys: bool
:param show_none: prints None if True for None values otherwise ""
:type show_none: bool
:return:
"""
if output == "table":
if d == {}:
return None
else:
return cls.dict_table(d,
order=order,
header=header,
sort_keys=sort_keys)
elif output == "csv":
return cls.csv(d,
order=order,
header=header,
sort_keys=sort_keys)
elif output == "json":
return json.dumps(d, sort_keys=sort_keys, indent=4)
elif output == "yaml":
return yaml.dump(convert_from_unicode(d), default_flow_style=False)
elif output == "dict":
return d
else:
return "UNKOWN FORMAT. Please use table, csv, json, yaml, dict." | python | def dict(cls,
d,
order=None,
header=None,
output="table",
sort_keys=True,
show_none=""):
"""
TODO
:param d: A a dict with dicts of the same type.
:type d: dict
:param order:The order in which the columns are printed.
The order is specified by the key names of the dict.
:type order:
:param header: The Header of each of the columns
:type header: list or tuple of field names
:param output: type of output (table, csv, json, yaml or dict)
:type output: string
:param sort_keys:
:type sort_keys: bool
:param show_none: prints None if True for None values otherwise ""
:type show_none: bool
:return:
"""
if output == "table":
if d == {}:
return None
else:
return cls.dict_table(d,
order=order,
header=header,
sort_keys=sort_keys)
elif output == "csv":
return cls.csv(d,
order=order,
header=header,
sort_keys=sort_keys)
elif output == "json":
return json.dumps(d, sort_keys=sort_keys, indent=4)
elif output == "yaml":
return yaml.dump(convert_from_unicode(d), default_flow_style=False)
elif output == "dict":
return d
else:
return "UNKOWN FORMAT. Please use table, csv, json, yaml, dict." | TODO
:param d: A a dict with dicts of the same type.
:type d: dict
:param order:The order in which the columns are printed.
The order is specified by the key names of the dict.
:type order:
:param header: The Header of each of the columns
:type header: list or tuple of field names
:param output: type of output (table, csv, json, yaml or dict)
:type output: string
:param sort_keys:
:type sort_keys: bool
:param show_none: prints None if True for None values otherwise ""
:type show_none: bool
:return: | https://github.com/cloudmesh/cloudmesh-common/blob/ae4fae09cd78205d179ea692dc58f0b0c8fea2b8/cloudmesh/common/Printer.py#L122-L166 |
cloudmesh/cloudmesh-common | cloudmesh/common/Printer.py | Printer.csv | def csv(cls,
d,
order=None,
header=None,
sort_keys=True):
"""
prints a table in csv format
:param d: A a dict with dicts of the same type.
:type d: dict
:param order:The order in which the columns are printed.
The order is specified by the key names of the dict.
:type order:
:param header: The Header of each of the columns
:type header: list or tuple of field names
:param sort_keys: TODO: not yet implemented
:type sort_keys: bool
:return: a string representing the table in csv format
"""
first_element = list(d)[0]
def _keys():
return list(d[first_element])
# noinspection PyBroadException
def _get(element, key):
try:
tmp = str(d[element][key])
except:
tmp = ' '
return tmp
if d is None or d == {}:
return None
if order is None:
order = _keys()
if header is None and order is not None:
header = order
elif header is None:
header = _keys()
table = ""
content = []
for attribute in order:
content.append(attribute)
table = table + ",".join([str(e) for e in content]) + "\n"
for job in d:
content = []
for attribute in order:
try:
content.append(d[job][attribute])
except:
content.append("None")
table = table + ",".join([str(e) for e in content]) + "\n"
return table | python | def csv(cls,
d,
order=None,
header=None,
sort_keys=True):
"""
prints a table in csv format
:param d: A a dict with dicts of the same type.
:type d: dict
:param order:The order in which the columns are printed.
The order is specified by the key names of the dict.
:type order:
:param header: The Header of each of the columns
:type header: list or tuple of field names
:param sort_keys: TODO: not yet implemented
:type sort_keys: bool
:return: a string representing the table in csv format
"""
first_element = list(d)[0]
def _keys():
return list(d[first_element])
# noinspection PyBroadException
def _get(element, key):
try:
tmp = str(d[element][key])
except:
tmp = ' '
return tmp
if d is None or d == {}:
return None
if order is None:
order = _keys()
if header is None and order is not None:
header = order
elif header is None:
header = _keys()
table = ""
content = []
for attribute in order:
content.append(attribute)
table = table + ",".join([str(e) for e in content]) + "\n"
for job in d:
content = []
for attribute in order:
try:
content.append(d[job][attribute])
except:
content.append("None")
table = table + ",".join([str(e) for e in content]) + "\n"
return table | prints a table in csv format
:param d: A a dict with dicts of the same type.
:type d: dict
:param order:The order in which the columns are printed.
The order is specified by the key names of the dict.
:type order:
:param header: The Header of each of the columns
:type header: list or tuple of field names
:param sort_keys: TODO: not yet implemented
:type sort_keys: bool
:return: a string representing the table in csv format | https://github.com/cloudmesh/cloudmesh-common/blob/ae4fae09cd78205d179ea692dc58f0b0c8fea2b8/cloudmesh/common/Printer.py#L169-L226 |
cloudmesh/cloudmesh-common | cloudmesh/common/Printer.py | Printer.dict_table | def dict_table(cls,
d,
order=None,
header=None,
sort_keys=True,
show_none="",
max_width=40):
"""prints a pretty table from an dict of dicts
:param d: A a dict with dicts of the same type.
Each key will be a column
:param order: The order in which the columns are printed.
The order is specified by the key names of the dict.
:param header: The Header of each of the columns
:type header: A list of string
:param sort_keys: Key(s) of the dict to be used for sorting.
This specify the column(s) in the table for sorting.
:type sort_keys: string or a tuple of string (for sorting with multiple columns)
:param show_none: prints None if True for None values otherwise ""
:type show_none: bool
:param max_width: maximum width for a cell
:type max_width: int
"""
def _keys():
all_keys = []
for e in d:
keys = d[e].keys()
all_keys.extend(keys)
return list(set(all_keys))
# noinspection PyBroadException
def _get(item, key):
try:
tmp = str(d[item][key])
if tmp == "None":
tmp = show_none
except:
tmp = ' '
return tmp
if d is None or d == {}:
return None
if order is None:
order = _keys()
if header is None and order is not None:
header = order
elif header is None:
header = _keys()
x = PrettyTable(header)
x.max_width = max_width
if sort_keys:
if type(sort_keys) is str:
sorted_list = sorted(d, key=lambda x: d[x][sort_keys])
elif type(sort_keys) == tuple:
sorted_list = sorted(d, key=lambda x: tuple(
[d[x][sort_key] for sort_key in sort_keys]))
else:
sorted_list = d
else:
sorted_list = d
for element in sorted_list:
values = []
for key in order:
values.append(_get(element, key))
x.add_row(values)
x.align = "l"
return x | python | def dict_table(cls,
d,
order=None,
header=None,
sort_keys=True,
show_none="",
max_width=40):
"""prints a pretty table from an dict of dicts
:param d: A a dict with dicts of the same type.
Each key will be a column
:param order: The order in which the columns are printed.
The order is specified by the key names of the dict.
:param header: The Header of each of the columns
:type header: A list of string
:param sort_keys: Key(s) of the dict to be used for sorting.
This specify the column(s) in the table for sorting.
:type sort_keys: string or a tuple of string (for sorting with multiple columns)
:param show_none: prints None if True for None values otherwise ""
:type show_none: bool
:param max_width: maximum width for a cell
:type max_width: int
"""
def _keys():
all_keys = []
for e in d:
keys = d[e].keys()
all_keys.extend(keys)
return list(set(all_keys))
# noinspection PyBroadException
def _get(item, key):
try:
tmp = str(d[item][key])
if tmp == "None":
tmp = show_none
except:
tmp = ' '
return tmp
if d is None or d == {}:
return None
if order is None:
order = _keys()
if header is None and order is not None:
header = order
elif header is None:
header = _keys()
x = PrettyTable(header)
x.max_width = max_width
if sort_keys:
if type(sort_keys) is str:
sorted_list = sorted(d, key=lambda x: d[x][sort_keys])
elif type(sort_keys) == tuple:
sorted_list = sorted(d, key=lambda x: tuple(
[d[x][sort_key] for sort_key in sort_keys]))
else:
sorted_list = d
else:
sorted_list = d
for element in sorted_list:
values = []
for key in order:
values.append(_get(element, key))
x.add_row(values)
x.align = "l"
return x | prints a pretty table from an dict of dicts
:param d: A a dict with dicts of the same type.
Each key will be a column
:param order: The order in which the columns are printed.
The order is specified by the key names of the dict.
:param header: The Header of each of the columns
:type header: A list of string
:param sort_keys: Key(s) of the dict to be used for sorting.
This specify the column(s) in the table for sorting.
:type sort_keys: string or a tuple of string (for sorting with multiple columns)
:param show_none: prints None if True for None values otherwise ""
:type show_none: bool
:param max_width: maximum width for a cell
:type max_width: int | https://github.com/cloudmesh/cloudmesh-common/blob/ae4fae09cd78205d179ea692dc58f0b0c8fea2b8/cloudmesh/common/Printer.py#L229-L300 |
cloudmesh/cloudmesh-common | cloudmesh/common/Printer.py | Printer.attribute | def attribute(cls,
d,
header=None,
order=None,
sort_keys=True,
output="table"):
"""prints a attribute/key value table
:param d: A a dict with dicts of the same type.
Each key will be a column
:param order: The order in which the columns are printed.
The order is specified by the key names of the dict.
:param header: The Header of each of the columns
:type header: A list of string
:param sort_keys: Key(s) of the dict to be used for sorting.
This specify the column(s) in the table for sorting.
:type sort_keys: string or a tuple of string (for sorting with multiple columns)
:param output: the output format table, csv, dict, json
"""
if header is None:
header = ["Attribute", "Value"]
if output == "table":
x = PrettyTable(header)
if order is not None:
sorted_list = order
else:
sorted_list = list(d)
if sort_keys:
sorted_list = sorted(d)
for key in sorted_list:
if type(d[key]) == dict:
values = d[key]
x.add_row([key, "+"])
for e in values:
x.add_row([" -", "{}: {}".format(e, values[e])])
elif type(d[key]) == list:
values = list(d[key])
x.add_row([key, "+"])
for e in values:
x.add_row([" -", e])
else:
x.add_row([key, d[key] or ""])
x.align = "l"
return x
else:
return cls.dict({output: d}, output=output) | python | def attribute(cls,
d,
header=None,
order=None,
sort_keys=True,
output="table"):
"""prints a attribute/key value table
:param d: A a dict with dicts of the same type.
Each key will be a column
:param order: The order in which the columns are printed.
The order is specified by the key names of the dict.
:param header: The Header of each of the columns
:type header: A list of string
:param sort_keys: Key(s) of the dict to be used for sorting.
This specify the column(s) in the table for sorting.
:type sort_keys: string or a tuple of string (for sorting with multiple columns)
:param output: the output format table, csv, dict, json
"""
if header is None:
header = ["Attribute", "Value"]
if output == "table":
x = PrettyTable(header)
if order is not None:
sorted_list = order
else:
sorted_list = list(d)
if sort_keys:
sorted_list = sorted(d)
for key in sorted_list:
if type(d[key]) == dict:
values = d[key]
x.add_row([key, "+"])
for e in values:
x.add_row([" -", "{}: {}".format(e, values[e])])
elif type(d[key]) == list:
values = list(d[key])
x.add_row([key, "+"])
for e in values:
x.add_row([" -", e])
else:
x.add_row([key, d[key] or ""])
x.align = "l"
return x
else:
return cls.dict({output: d}, output=output) | prints a attribute/key value table
:param d: A a dict with dicts of the same type.
Each key will be a column
:param order: The order in which the columns are printed.
The order is specified by the key names of the dict.
:param header: The Header of each of the columns
:type header: A list of string
:param sort_keys: Key(s) of the dict to be used for sorting.
This specify the column(s) in the table for sorting.
:type sort_keys: string or a tuple of string (for sorting with multiple columns)
:param output: the output format table, csv, dict, json | https://github.com/cloudmesh/cloudmesh-common/blob/ae4fae09cd78205d179ea692dc58f0b0c8fea2b8/cloudmesh/common/Printer.py#L303-L350 |
cloudmesh/cloudmesh-common | cloudmesh/common/Printer.py | Printer.print_list | def print_list(cls, l, output='table'):
"""
prints a list
:param l: the list
:param output: the output, default is a table
:return:
"""
def dict_from_list(l):
"""
returns a dict from a list for printing
:param l: the list
:return:
"""
d = dict([(idx, item) for idx, item in enumerate(l)])
return d
if output == 'table':
x = PrettyTable(["Index", "Host"])
for (idx, item) in enumerate(l):
x.add_row([idx, item])
x.align = "l"
x.align["Index"] = "r"
return x
elif output == 'csv':
return ",".join(l)
elif output == 'dict':
d = dict_from_list(l)
return d
elif output == 'json':
d = dict_from_list(l)
result = json.dumps(d, indent=4)
return result
elif output == 'yaml':
d = dict_from_list(l)
result = yaml.dump(d, default_flow_style=False)
return result
elif output == 'txt':
return "\n".join(l) | python | def print_list(cls, l, output='table'):
"""
prints a list
:param l: the list
:param output: the output, default is a table
:return:
"""
def dict_from_list(l):
"""
returns a dict from a list for printing
:param l: the list
:return:
"""
d = dict([(idx, item) for idx, item in enumerate(l)])
return d
if output == 'table':
x = PrettyTable(["Index", "Host"])
for (idx, item) in enumerate(l):
x.add_row([idx, item])
x.align = "l"
x.align["Index"] = "r"
return x
elif output == 'csv':
return ",".join(l)
elif output == 'dict':
d = dict_from_list(l)
return d
elif output == 'json':
d = dict_from_list(l)
result = json.dumps(d, indent=4)
return result
elif output == 'yaml':
d = dict_from_list(l)
result = yaml.dump(d, default_flow_style=False)
return result
elif output == 'txt':
return "\n".join(l) | prints a list
:param l: the list
:param output: the output, default is a table
:return: | https://github.com/cloudmesh/cloudmesh-common/blob/ae4fae09cd78205d179ea692dc58f0b0c8fea2b8/cloudmesh/common/Printer.py#L353-L391 |
cloudmesh/cloudmesh-common | cloudmesh/common/Printer.py | Printer.row_table | def row_table(cls, d, order=None, labels=None):
"""prints a pretty table from data in the dict.
:param d: A dict to be printed
:param order: The order in which the columns are printed.
The order is specified by the key names of the dict.
:param labels: The array of labels for the column
"""
# header
header = list(d)
x = PrettyTable(labels)
if order is None:
order = header
for key in order:
value = d[key]
if type(value) == list:
x.add_row([key, value[0]])
for element in value[1:]:
x.add_row(["", element])
elif type(value) == dict:
value_keys = list(value)
first_key = value_keys[0]
rest_keys = value_keys[1:]
x.add_row(
[key, "{0} : {1}".format(first_key, value[first_key])])
for element in rest_keys:
x.add_row(["", "{0} : {1}".format(element, value[element])])
else:
x.add_row([key, value])
x.align = "l"
return x | python | def row_table(cls, d, order=None, labels=None):
"""prints a pretty table from data in the dict.
:param d: A dict to be printed
:param order: The order in which the columns are printed.
The order is specified by the key names of the dict.
:param labels: The array of labels for the column
"""
# header
header = list(d)
x = PrettyTable(labels)
if order is None:
order = header
for key in order:
value = d[key]
if type(value) == list:
x.add_row([key, value[0]])
for element in value[1:]:
x.add_row(["", element])
elif type(value) == dict:
value_keys = list(value)
first_key = value_keys[0]
rest_keys = value_keys[1:]
x.add_row(
[key, "{0} : {1}".format(first_key, value[first_key])])
for element in rest_keys:
x.add_row(["", "{0} : {1}".format(element, value[element])])
else:
x.add_row([key, value])
x.align = "l"
return x | prints a pretty table from data in the dict.
:param d: A dict to be printed
:param order: The order in which the columns are printed.
The order is specified by the key names of the dict.
:param labels: The array of labels for the column | https://github.com/cloudmesh/cloudmesh-common/blob/ae4fae09cd78205d179ea692dc58f0b0c8fea2b8/cloudmesh/common/Printer.py#L394-L424 |
cloudmesh/cloudmesh-common | cloudmesh/common/ssh/authorized_keys.py | get_fingerprint_from_public_key | def get_fingerprint_from_public_key(pubkey):
"""Generate the fingerprint of a public key
:param str pubkey: the value of the public key
:returns: fingerprint
:rtype: str
"""
# TODO: why is there a tmpdir?
with tempdir() as workdir:
key = os.path.join(workdir, 'key.pub')
with open(key, 'w') as fd:
fd.write(pubkey)
cmd = [
'ssh-keygen',
'-l',
'-f', key,
]
p = Subprocess(cmd)
output = p.stdout.strip()
bits, fingerprint, _ = output.split(' ', 2)
return fingerprint | python | def get_fingerprint_from_public_key(pubkey):
"""Generate the fingerprint of a public key
:param str pubkey: the value of the public key
:returns: fingerprint
:rtype: str
"""
# TODO: why is there a tmpdir?
with tempdir() as workdir:
key = os.path.join(workdir, 'key.pub')
with open(key, 'w') as fd:
fd.write(pubkey)
cmd = [
'ssh-keygen',
'-l',
'-f', key,
]
p = Subprocess(cmd)
output = p.stdout.strip()
bits, fingerprint, _ = output.split(' ', 2)
return fingerprint | Generate the fingerprint of a public key
:param str pubkey: the value of the public key
:returns: fingerprint
:rtype: str | https://github.com/cloudmesh/cloudmesh-common/blob/ae4fae09cd78205d179ea692dc58f0b0c8fea2b8/cloudmesh/common/ssh/authorized_keys.py#L17-L40 |
cloudmesh/cloudmesh-common | cloudmesh/common/ssh/authorized_keys.py | AuthorizedKeys.load | def load(cls, path):
"""
load the keys from a path
:param path: the filename (path) in which we find the keys
:return:
"""
auth = cls()
with open(path) as fd:
for pubkey in itertools.imap(str.strip, fd):
# skip empty lines
if not pubkey:
continue
auth.add(pubkey)
return auth | python | def load(cls, path):
"""
load the keys from a path
:param path: the filename (path) in which we find the keys
:return:
"""
auth = cls()
with open(path) as fd:
for pubkey in itertools.imap(str.strip, fd):
# skip empty lines
if not pubkey:
continue
auth.add(pubkey)
return auth | load the keys from a path
:param path: the filename (path) in which we find the keys
:return: | https://github.com/cloudmesh/cloudmesh-common/blob/ae4fae09cd78205d179ea692dc58f0b0c8fea2b8/cloudmesh/common/ssh/authorized_keys.py#L52-L66 |
cloudmesh/cloudmesh-common | cloudmesh/common/ssh/authorized_keys.py | AuthorizedKeys.add | def add(self, pubkey):
"""
add a public key.
:param pubkey: the filename to the public key
:return:
"""
f = get_fingerprint_from_public_key(pubkey)
if f not in self._keys:
self._order[len(self._keys)] = f
self._keys[f] = pubkey | python | def add(self, pubkey):
"""
add a public key.
:param pubkey: the filename to the public key
:return:
"""
f = get_fingerprint_from_public_key(pubkey)
if f not in self._keys:
self._order[len(self._keys)] = f
self._keys[f] = pubkey | add a public key.
:param pubkey: the filename to the public key
:return: | https://github.com/cloudmesh/cloudmesh-common/blob/ae4fae09cd78205d179ea692dc58f0b0c8fea2b8/cloudmesh/common/ssh/authorized_keys.py#L68-L77 |
ella/ella | ella/photos/newman_admin.py | PhotoAdmin.thumb | def thumb(self, obj):
"""
Generates html and thumbnails for admin site.
"""
format, created = Format.objects.get_or_create(name='newman_thumb',
defaults={
'max_width': 100,
'max_height': 100,
'flexible_height': False,
'stretch': False,
'nocrop': True,
})
if created:
format.sites = Site.objects.all()
info = obj.get_formated_photo(format)
return '<a href="%(href)s"><img src="%(src)s"></a>' % {
'href': '%s/' % obj.pk,
'src': info['url']
} | python | def thumb(self, obj):
"""
Generates html and thumbnails for admin site.
"""
format, created = Format.objects.get_or_create(name='newman_thumb',
defaults={
'max_width': 100,
'max_height': 100,
'flexible_height': False,
'stretch': False,
'nocrop': True,
})
if created:
format.sites = Site.objects.all()
info = obj.get_formated_photo(format)
return '<a href="%(href)s"><img src="%(src)s"></a>' % {
'href': '%s/' % obj.pk,
'src': info['url']
} | Generates html and thumbnails for admin site. | https://github.com/ella/ella/blob/4a1414991f649dc21c4b777dc6b41a922a13faa7/ella/photos/newman_admin.py#L125-L146 |
ssalentin/plip | plip/plipcmd.py | process_pdb | def process_pdb(pdbfile, outpath, as_string=False, outputprefix='report'):
"""Analysis of a single PDB file. Can generate textual reports XML, PyMOL session files and images as output."""
if not as_string:
startmessage = '\nStarting analysis of %s\n' % pdbfile.split('/')[-1]
else:
startmessage = "Starting analysis from stdin.\n"
write_message(startmessage)
write_message('='*len(startmessage)+'\n')
mol = PDBComplex()
mol.output_path = outpath
mol.load_pdb(pdbfile, as_string=as_string)
# #@todo Offers possibility for filter function from command line (by ligand chain, position, hetid)
for ligand in mol.ligands:
mol.characterize_complex(ligand)
create_folder_if_not_exists(outpath)
# Generate the report files
streport = StructureReport(mol, outputprefix=outputprefix)
config.MAXTHREADS = min(config.MAXTHREADS, len(mol.interaction_sets))
######################################
# PyMOL Visualization (parallelized) #
######################################
if config.PYMOL or config.PICS:
try:
from plip.modules.visualize import visualize_in_pymol
except ImportError:
from modules.visualize import visualize_in_pymol
complexes = [VisualizerData(mol, site) for site in sorted(mol.interaction_sets)
if not len(mol.interaction_sets[site].interacting_res) == 0]
if config.MAXTHREADS > 1:
write_message('\nGenerating visualizations in parallel on %i cores ...' % config.MAXTHREADS)
parfn = parallel_fn(visualize_in_pymol)
parfn(complexes, processes=config.MAXTHREADS)
else:
[visualize_in_pymol(plcomplex) for plcomplex in complexes]
if config.XML: # Generate report in xml format
streport.write_xml(as_string=config.STDOUT)
if config.TXT: # Generate report in txt (rst) format
streport.write_txt(as_string=config.STDOUT) | python | def process_pdb(pdbfile, outpath, as_string=False, outputprefix='report'):
"""Analysis of a single PDB file. Can generate textual reports XML, PyMOL session files and images as output."""
if not as_string:
startmessage = '\nStarting analysis of %s\n' % pdbfile.split('/')[-1]
else:
startmessage = "Starting analysis from stdin.\n"
write_message(startmessage)
write_message('='*len(startmessage)+'\n')
mol = PDBComplex()
mol.output_path = outpath
mol.load_pdb(pdbfile, as_string=as_string)
# #@todo Offers possibility for filter function from command line (by ligand chain, position, hetid)
for ligand in mol.ligands:
mol.characterize_complex(ligand)
create_folder_if_not_exists(outpath)
# Generate the report files
streport = StructureReport(mol, outputprefix=outputprefix)
config.MAXTHREADS = min(config.MAXTHREADS, len(mol.interaction_sets))
######################################
# PyMOL Visualization (parallelized) #
######################################
if config.PYMOL or config.PICS:
try:
from plip.modules.visualize import visualize_in_pymol
except ImportError:
from modules.visualize import visualize_in_pymol
complexes = [VisualizerData(mol, site) for site in sorted(mol.interaction_sets)
if not len(mol.interaction_sets[site].interacting_res) == 0]
if config.MAXTHREADS > 1:
write_message('\nGenerating visualizations in parallel on %i cores ...' % config.MAXTHREADS)
parfn = parallel_fn(visualize_in_pymol)
parfn(complexes, processes=config.MAXTHREADS)
else:
[visualize_in_pymol(plcomplex) for plcomplex in complexes]
if config.XML: # Generate report in xml format
streport.write_xml(as_string=config.STDOUT)
if config.TXT: # Generate report in txt (rst) format
streport.write_txt(as_string=config.STDOUT) | Analysis of a single PDB file. Can generate textual reports XML, PyMOL session files and images as output. | https://github.com/ssalentin/plip/blob/906c8d36463689779b403f6c2c9ed06174acaf9a/plip/plipcmd.py#L53-L97 |
ssalentin/plip | plip/plipcmd.py | download_structure | def download_structure(inputpdbid):
"""Given a PDB ID, downloads the corresponding PDB structure.
Checks for validity of ID and handles error while downloading.
Returns the path of the downloaded file."""
try:
if len(inputpdbid) != 4 or extract_pdbid(inputpdbid.lower()) == 'UnknownProtein':
sysexit(3, 'Invalid PDB ID (Wrong format)\n')
pdbfile, pdbid = fetch_pdb(inputpdbid.lower())
pdbpath = tilde_expansion('%s/%s.pdb' % (config.BASEPATH.rstrip('/'), pdbid))
create_folder_if_not_exists(config.BASEPATH)
with open(pdbpath, 'w') as g:
g.write(pdbfile)
write_message('file downloaded as %s\n\n' % pdbpath)
return pdbpath, pdbid
except ValueError: # Invalid PDB ID, cannot fetch from RCBS server
sysexit(3, 'Invalid PDB ID (Entry does not exist)\n') | python | def download_structure(inputpdbid):
"""Given a PDB ID, downloads the corresponding PDB structure.
Checks for validity of ID and handles error while downloading.
Returns the path of the downloaded file."""
try:
if len(inputpdbid) != 4 or extract_pdbid(inputpdbid.lower()) == 'UnknownProtein':
sysexit(3, 'Invalid PDB ID (Wrong format)\n')
pdbfile, pdbid = fetch_pdb(inputpdbid.lower())
pdbpath = tilde_expansion('%s/%s.pdb' % (config.BASEPATH.rstrip('/'), pdbid))
create_folder_if_not_exists(config.BASEPATH)
with open(pdbpath, 'w') as g:
g.write(pdbfile)
write_message('file downloaded as %s\n\n' % pdbpath)
return pdbpath, pdbid
except ValueError: # Invalid PDB ID, cannot fetch from RCBS server
sysexit(3, 'Invalid PDB ID (Entry does not exist)\n') | Given a PDB ID, downloads the corresponding PDB structure.
Checks for validity of ID and handles error while downloading.
Returns the path of the downloaded file. | https://github.com/ssalentin/plip/blob/906c8d36463689779b403f6c2c9ed06174acaf9a/plip/plipcmd.py#L100-L116 |
ssalentin/plip | plip/plipcmd.py | remove_duplicates | def remove_duplicates(slist):
"""Checks input lists for duplicates and returns
a list with unique entries"""
unique = list(set(slist))
difference = len(slist) - len(unique)
if difference == 1:
write_message("Removed one duplicate entry from input list.\n")
if difference > 1:
write_message("Removed %i duplicate entries from input list.\n" % difference)
return unique | python | def remove_duplicates(slist):
"""Checks input lists for duplicates and returns
a list with unique entries"""
unique = list(set(slist))
difference = len(slist) - len(unique)
if difference == 1:
write_message("Removed one duplicate entry from input list.\n")
if difference > 1:
write_message("Removed %i duplicate entries from input list.\n" % difference)
return unique | Checks input lists for duplicates and returns
a list with unique entries | https://github.com/ssalentin/plip/blob/906c8d36463689779b403f6c2c9ed06174acaf9a/plip/plipcmd.py#L119-L128 |
ssalentin/plip | plip/plipcmd.py | main | def main(inputstructs, inputpdbids):
"""Main function. Calls functions for processing, report generation and visualization."""
pdbid, pdbpath = None, None
# #@todo For multiprocessing, implement better stacktracing for errors
# Print title and version
title = "* Protein-Ligand Interaction Profiler v%s *" % __version__
write_message('\n' + '*' * len(title) + '\n')
write_message(title)
write_message('\n' + '*' * len(title) + '\n\n')
outputprefix = config.OUTPUTFILENAME
if inputstructs is not None: # Process PDB file(s)
num_structures = len(inputstructs)
inputstructs = remove_duplicates(inputstructs)
read_from_stdin = False
for inputstruct in inputstructs:
if inputstruct == '-':
inputstruct = sys.stdin.read()
read_from_stdin = True
if config.RAWSTRING:
if sys.version_info < (3,):
inputstruct = bytes(inputstruct).decode('unicode_escape')
else:
inputstruct = bytes(inputstruct, 'utf8').decode('unicode_escape')
else:
if os.path.getsize(inputstruct) == 0:
sysexit(2, 'Empty PDB file\n') # Exit if input file is empty
if num_structures > 1:
basename = inputstruct.split('.')[-2].split('/')[-1]
config.OUTPATH = '/'.join([config.BASEPATH, basename])
outputprefix = 'report'
process_pdb(inputstruct, config.OUTPATH, as_string=read_from_stdin, outputprefix=outputprefix)
else: # Try to fetch the current PDB structure(s) directly from the RCBS server
num_pdbids = len(inputpdbids)
inputpdbids = remove_duplicates(inputpdbids)
for inputpdbid in inputpdbids:
pdbpath, pdbid = download_structure(inputpdbid)
if num_pdbids > 1:
config.OUTPATH = '/'.join([config.BASEPATH, pdbid[1:3].upper(), pdbid.upper()])
outputprefix = 'report'
process_pdb(pdbpath, config.OUTPATH, outputprefix=outputprefix)
if (pdbid is not None or inputstructs is not None) and config.BASEPATH is not None:
if config.BASEPATH in ['.', './']:
write_message('\nFinished analysis. Find the result files in the working directory.\n\n')
else:
write_message('\nFinished analysis. Find the result files in %s\n\n' % config.BASEPATH) | python | def main(inputstructs, inputpdbids):
"""Main function. Calls functions for processing, report generation and visualization."""
pdbid, pdbpath = None, None
# #@todo For multiprocessing, implement better stacktracing for errors
# Print title and version
title = "* Protein-Ligand Interaction Profiler v%s *" % __version__
write_message('\n' + '*' * len(title) + '\n')
write_message(title)
write_message('\n' + '*' * len(title) + '\n\n')
outputprefix = config.OUTPUTFILENAME
if inputstructs is not None: # Process PDB file(s)
num_structures = len(inputstructs)
inputstructs = remove_duplicates(inputstructs)
read_from_stdin = False
for inputstruct in inputstructs:
if inputstruct == '-':
inputstruct = sys.stdin.read()
read_from_stdin = True
if config.RAWSTRING:
if sys.version_info < (3,):
inputstruct = bytes(inputstruct).decode('unicode_escape')
else:
inputstruct = bytes(inputstruct, 'utf8').decode('unicode_escape')
else:
if os.path.getsize(inputstruct) == 0:
sysexit(2, 'Empty PDB file\n') # Exit if input file is empty
if num_structures > 1:
basename = inputstruct.split('.')[-2].split('/')[-1]
config.OUTPATH = '/'.join([config.BASEPATH, basename])
outputprefix = 'report'
process_pdb(inputstruct, config.OUTPATH, as_string=read_from_stdin, outputprefix=outputprefix)
else: # Try to fetch the current PDB structure(s) directly from the RCBS server
num_pdbids = len(inputpdbids)
inputpdbids = remove_duplicates(inputpdbids)
for inputpdbid in inputpdbids:
pdbpath, pdbid = download_structure(inputpdbid)
if num_pdbids > 1:
config.OUTPATH = '/'.join([config.BASEPATH, pdbid[1:3].upper(), pdbid.upper()])
outputprefix = 'report'
process_pdb(pdbpath, config.OUTPATH, outputprefix=outputprefix)
if (pdbid is not None or inputstructs is not None) and config.BASEPATH is not None:
if config.BASEPATH in ['.', './']:
write_message('\nFinished analysis. Find the result files in the working directory.\n\n')
else:
write_message('\nFinished analysis. Find the result files in %s\n\n' % config.BASEPATH) | Main function. Calls functions for processing, report generation and visualization. | https://github.com/ssalentin/plip/blob/906c8d36463689779b403f6c2c9ed06174acaf9a/plip/plipcmd.py#L131-L177 |
ssalentin/plip | plip/plipcmd.py | main_init | def main_init():
"""Parse command line arguments and start main script for analysis."""
parser = ArgumentParser(prog="PLIP", description=descript)
pdbstructure = parser.add_mutually_exclusive_group(required=True) # Needs either PDB ID or file
# '-' as file name reads from stdin
pdbstructure.add_argument("-f", "--file", dest="input", nargs="+", help="Set input file, '-' reads from stdin")
pdbstructure.add_argument("-i", "--input", dest="pdbid", nargs="+")
outputgroup = parser.add_mutually_exclusive_group(required=False) # Needs either outpath or stdout
outputgroup.add_argument("-o", "--out", dest="outpath", default="./")
outputgroup.add_argument("-O", "--stdout", dest="stdout", action="store_true", default=False, help="Write to stdout instead of file")
parser.add_argument("--rawstring", dest="use_raw_string", default=False, action="store_true", help="Use Python raw strings for stdout and stdin")
parser.add_argument("-v", "--verbose", dest="verbose", default=False, help="Set verbose mode", action="store_true")
parser.add_argument("-p", "--pics", dest="pics", default=False, help="Additional pictures", action="store_true")
parser.add_argument("-x", "--xml", dest="xml", default=False, help="Generate report file in XML format",
action="store_true")
parser.add_argument("-t", "--txt", dest="txt", default=False, help="Generate report file in TXT (RST) format",
action="store_true")
parser.add_argument("-y", "--pymol", dest="pymol", default=False, help="Additional PyMOL session files",
action="store_true")
parser.add_argument("--maxthreads", dest="maxthreads", default=multiprocessing.cpu_count(),
help="Set maximum number of main threads (number of binding sites processed simultaneously)."
"If not set, PLIP uses all available CPUs if possible.",
type=int)
parser.add_argument("--breakcomposite", dest="breakcomposite", default=False,
help="Don't combine ligand fragments with covalent bonds but treat them as single ligands for the analysis.",
action="store_true")
parser.add_argument("--altlocation", dest="altlocation", default=False,
help="Also consider alternate locations for atoms (e.g. alternate conformations).",
action="store_true")
parser.add_argument("--debug", dest="debug", default=False,
help="Turn on DEBUG mode with extended log.",
action="store_true")
parser.add_argument("--nofix", dest="nofix", default=False,
help="Turns off fixing of PDB files.",
action="store_true")
parser.add_argument("--nofixfile", dest="nofixfile", default=False,
help="Turns off writing files for fixed PDB files.",
action="store_true")
parser.add_argument("--nopdbcanmap", dest="nopdbcanmap", default=False,
help="Turns off calculation of mapping between canonical and PDB atom order for ligands.",
action="store_true")
parser.add_argument("--dnareceptor", dest="dnareceptor", default=False,
help="Uses the DNA instead of the protein as a receptor for interactions.",
action="store_true")
parser.add_argument("--name", dest="outputfilename", default="report",
help="Set a filename for the report TXT and XML files. Will only work when processing single structures.")
ligandtype = parser.add_mutually_exclusive_group() # Either peptide/inter or intra mode
ligandtype.add_argument("--peptides", "--inter", dest="peptides", default=[],
help="Allows to define one or multiple chains as peptide ligands or to detect inter-chain contacts",
nargs="+")
ligandtype.add_argument("--intra", dest="intra", help="Allows to define one chain to analyze intra-chain contacts.")
parser.add_argument("--keepmod", dest="keepmod", default=False,
help="Keep modified residues as ligands",
action="store_true")
# Optional threshold arguments, not shown in help
thr = namedtuple('threshold', 'name type')
thresholds = [thr(name='aromatic_planarity', type='angle'),
thr(name='hydroph_dist_max', type='distance'), thr(name='hbond_dist_max', type='distance'),
thr(name='hbond_don_angle_min', type='angle'), thr(name='pistack_dist_max', type='distance'),
thr(name='pistack_ang_dev', type='other'), thr(name='pistack_offset_max', type='distance'),
thr(name='pication_dist_max', type='distance'), thr(name='saltbridge_dist_max', type='distance'),
thr(name='halogen_dist_max', type='distance'), thr(name='halogen_acc_angle', type='angle'),
thr(name='halogen_don_angle', type='angle'), thr(name='halogen_angle_dev', type='other'),
thr(name='water_bridge_mindist', type='distance'), thr(name='water_bridge_maxdist', type='distance'),
thr(name='water_bridge_omega_min', type='angle'), thr(name='water_bridge_omega_max', type='angle'),
thr(name='water_bridge_theta_min', type='angle')]
for t in thresholds:
parser.add_argument('--%s' % t.name, dest=t.name, type=lambda val: threshold_limiter(parser, val),
help=argparse.SUPPRESS)
arguments = parser.parse_args()
config.VERBOSE = True if (arguments.verbose or arguments.debug) else False
config.DEBUG = True if arguments.debug else False
config.MAXTHREADS = arguments.maxthreads
config.XML = arguments.xml
config.TXT = arguments.txt
config.PICS = arguments.pics
config.PYMOL = arguments.pymol
config.STDOUT = arguments.stdout
config.RAWSTRING = arguments.use_raw_string
config.OUTPATH = arguments.outpath
config.OUTPATH = tilde_expansion("".join([config.OUTPATH, '/'])
if not config.OUTPATH.endswith('/') else config.OUTPATH)
config.BASEPATH = config.OUTPATH # Used for batch processing
config.BREAKCOMPOSITE = arguments.breakcomposite
config.ALTLOC = arguments.altlocation
config.PEPTIDES = arguments.peptides
config.INTRA = arguments.intra
config.NOFIX = arguments.nofix
config.NOFIXFILE = arguments.nofixfile
config.NOPDBCANMAP = arguments.nopdbcanmap
config.KEEPMOD = arguments.keepmod
config.DNARECEPTOR = arguments.dnareceptor
config.OUTPUTFILENAME = arguments.outputfilename
# Make sure we have pymol with --pics and --pymol
if config.PICS or config.PYMOL:
try:
import pymol
except ImportError:
write_message("PyMOL is required for --pics and --pymol.\n", mtype='error')
raise
# Assign values to global thresholds
for t in thresholds:
tvalue = getattr(arguments, t.name)
if tvalue is not None:
if t.type == 'angle' and not 0 < tvalue < 180: # Check value for angle thresholds
parser.error("Threshold for angles need to have values within 0 and 180.")
if t.type == 'distance':
if tvalue > 10: # Check value for angle thresholds
parser.error("Threshold for distances must not be larger than 10 Angstrom.")
elif tvalue > config.BS_DIST + 1: # Dynamically adapt the search space for binding site residues
config.BS_DIST = tvalue + 1
setattr(config, t.name.upper(), tvalue)
# Check additional conditions for interdependent thresholds
if not config.HALOGEN_ACC_ANGLE > config.HALOGEN_ANGLE_DEV:
parser.error("The halogen acceptor angle has to be larger than the halogen angle deviation.")
if not config.HALOGEN_DON_ANGLE > config.HALOGEN_ANGLE_DEV:
parser.error("The halogen donor angle has to be larger than the halogen angle deviation.")
if not config.WATER_BRIDGE_MINDIST < config.WATER_BRIDGE_MAXDIST:
parser.error("The water bridge minimum distance has to be smaller than the water bridge maximum distance.")
if not config.WATER_BRIDGE_OMEGA_MIN < config.WATER_BRIDGE_OMEGA_MAX:
parser.error("The water bridge omega minimum angle has to be smaller than the water bridge omega maximum angle")
expanded_path = tilde_expansion(arguments.input) if arguments.input is not None else None
main(expanded_path, arguments.pdbid) | python | def main_init():
"""Parse command line arguments and start main script for analysis."""
parser = ArgumentParser(prog="PLIP", description=descript)
pdbstructure = parser.add_mutually_exclusive_group(required=True) # Needs either PDB ID or file
# '-' as file name reads from stdin
pdbstructure.add_argument("-f", "--file", dest="input", nargs="+", help="Set input file, '-' reads from stdin")
pdbstructure.add_argument("-i", "--input", dest="pdbid", nargs="+")
outputgroup = parser.add_mutually_exclusive_group(required=False) # Needs either outpath or stdout
outputgroup.add_argument("-o", "--out", dest="outpath", default="./")
outputgroup.add_argument("-O", "--stdout", dest="stdout", action="store_true", default=False, help="Write to stdout instead of file")
parser.add_argument("--rawstring", dest="use_raw_string", default=False, action="store_true", help="Use Python raw strings for stdout and stdin")
parser.add_argument("-v", "--verbose", dest="verbose", default=False, help="Set verbose mode", action="store_true")
parser.add_argument("-p", "--pics", dest="pics", default=False, help="Additional pictures", action="store_true")
parser.add_argument("-x", "--xml", dest="xml", default=False, help="Generate report file in XML format",
action="store_true")
parser.add_argument("-t", "--txt", dest="txt", default=False, help="Generate report file in TXT (RST) format",
action="store_true")
parser.add_argument("-y", "--pymol", dest="pymol", default=False, help="Additional PyMOL session files",
action="store_true")
parser.add_argument("--maxthreads", dest="maxthreads", default=multiprocessing.cpu_count(),
help="Set maximum number of main threads (number of binding sites processed simultaneously)."
"If not set, PLIP uses all available CPUs if possible.",
type=int)
parser.add_argument("--breakcomposite", dest="breakcomposite", default=False,
help="Don't combine ligand fragments with covalent bonds but treat them as single ligands for the analysis.",
action="store_true")
parser.add_argument("--altlocation", dest="altlocation", default=False,
help="Also consider alternate locations for atoms (e.g. alternate conformations).",
action="store_true")
parser.add_argument("--debug", dest="debug", default=False,
help="Turn on DEBUG mode with extended log.",
action="store_true")
parser.add_argument("--nofix", dest="nofix", default=False,
help="Turns off fixing of PDB files.",
action="store_true")
parser.add_argument("--nofixfile", dest="nofixfile", default=False,
help="Turns off writing files for fixed PDB files.",
action="store_true")
parser.add_argument("--nopdbcanmap", dest="nopdbcanmap", default=False,
help="Turns off calculation of mapping between canonical and PDB atom order for ligands.",
action="store_true")
parser.add_argument("--dnareceptor", dest="dnareceptor", default=False,
help="Uses the DNA instead of the protein as a receptor for interactions.",
action="store_true")
parser.add_argument("--name", dest="outputfilename", default="report",
help="Set a filename for the report TXT and XML files. Will only work when processing single structures.")
ligandtype = parser.add_mutually_exclusive_group() # Either peptide/inter or intra mode
ligandtype.add_argument("--peptides", "--inter", dest="peptides", default=[],
help="Allows to define one or multiple chains as peptide ligands or to detect inter-chain contacts",
nargs="+")
ligandtype.add_argument("--intra", dest="intra", help="Allows to define one chain to analyze intra-chain contacts.")
parser.add_argument("--keepmod", dest="keepmod", default=False,
help="Keep modified residues as ligands",
action="store_true")
# Optional threshold arguments, not shown in help
thr = namedtuple('threshold', 'name type')
thresholds = [thr(name='aromatic_planarity', type='angle'),
thr(name='hydroph_dist_max', type='distance'), thr(name='hbond_dist_max', type='distance'),
thr(name='hbond_don_angle_min', type='angle'), thr(name='pistack_dist_max', type='distance'),
thr(name='pistack_ang_dev', type='other'), thr(name='pistack_offset_max', type='distance'),
thr(name='pication_dist_max', type='distance'), thr(name='saltbridge_dist_max', type='distance'),
thr(name='halogen_dist_max', type='distance'), thr(name='halogen_acc_angle', type='angle'),
thr(name='halogen_don_angle', type='angle'), thr(name='halogen_angle_dev', type='other'),
thr(name='water_bridge_mindist', type='distance'), thr(name='water_bridge_maxdist', type='distance'),
thr(name='water_bridge_omega_min', type='angle'), thr(name='water_bridge_omega_max', type='angle'),
thr(name='water_bridge_theta_min', type='angle')]
for t in thresholds:
parser.add_argument('--%s' % t.name, dest=t.name, type=lambda val: threshold_limiter(parser, val),
help=argparse.SUPPRESS)
arguments = parser.parse_args()
config.VERBOSE = True if (arguments.verbose or arguments.debug) else False
config.DEBUG = True if arguments.debug else False
config.MAXTHREADS = arguments.maxthreads
config.XML = arguments.xml
config.TXT = arguments.txt
config.PICS = arguments.pics
config.PYMOL = arguments.pymol
config.STDOUT = arguments.stdout
config.RAWSTRING = arguments.use_raw_string
config.OUTPATH = arguments.outpath
config.OUTPATH = tilde_expansion("".join([config.OUTPATH, '/'])
if not config.OUTPATH.endswith('/') else config.OUTPATH)
config.BASEPATH = config.OUTPATH # Used for batch processing
config.BREAKCOMPOSITE = arguments.breakcomposite
config.ALTLOC = arguments.altlocation
config.PEPTIDES = arguments.peptides
config.INTRA = arguments.intra
config.NOFIX = arguments.nofix
config.NOFIXFILE = arguments.nofixfile
config.NOPDBCANMAP = arguments.nopdbcanmap
config.KEEPMOD = arguments.keepmod
config.DNARECEPTOR = arguments.dnareceptor
config.OUTPUTFILENAME = arguments.outputfilename
# Make sure we have pymol with --pics and --pymol
if config.PICS or config.PYMOL:
try:
import pymol
except ImportError:
write_message("PyMOL is required for --pics and --pymol.\n", mtype='error')
raise
# Assign values to global thresholds
for t in thresholds:
tvalue = getattr(arguments, t.name)
if tvalue is not None:
if t.type == 'angle' and not 0 < tvalue < 180: # Check value for angle thresholds
parser.error("Threshold for angles need to have values within 0 and 180.")
if t.type == 'distance':
if tvalue > 10: # Check value for angle thresholds
parser.error("Threshold for distances must not be larger than 10 Angstrom.")
elif tvalue > config.BS_DIST + 1: # Dynamically adapt the search space for binding site residues
config.BS_DIST = tvalue + 1
setattr(config, t.name.upper(), tvalue)
# Check additional conditions for interdependent thresholds
if not config.HALOGEN_ACC_ANGLE > config.HALOGEN_ANGLE_DEV:
parser.error("The halogen acceptor angle has to be larger than the halogen angle deviation.")
if not config.HALOGEN_DON_ANGLE > config.HALOGEN_ANGLE_DEV:
parser.error("The halogen donor angle has to be larger than the halogen angle deviation.")
if not config.WATER_BRIDGE_MINDIST < config.WATER_BRIDGE_MAXDIST:
parser.error("The water bridge minimum distance has to be smaller than the water bridge maximum distance.")
if not config.WATER_BRIDGE_OMEGA_MIN < config.WATER_BRIDGE_OMEGA_MAX:
parser.error("The water bridge omega minimum angle has to be smaller than the water bridge omega maximum angle")
expanded_path = tilde_expansion(arguments.input) if arguments.input is not None else None
main(expanded_path, arguments.pdbid) | Parse command line arguments and start main script for analysis. | https://github.com/ssalentin/plip/blob/906c8d36463689779b403f6c2c9ed06174acaf9a/plip/plipcmd.py#L184-L307 |
ella/ella | ella/photos/admin.py | FormatedPhotoForm.clean | def clean(self):
"""
Validation function that checks the dimensions of the crop whether it fits into the original and the format.
"""
data = self.cleaned_data
photo = data['photo']
if (
(data['crop_left'] > photo.width) or
(data['crop_top'] > photo.height) or
((data['crop_left'] + data['crop_width']) > photo.width) or
((data['crop_top'] + data['crop_height']) > photo.height)
):
# raise forms.ValidationError, ugettext("The specified crop coordinates do not fit into the source photo.")
raise ValidationError(ugettext("The specified crop coordinates do not fit into the source photo."))
return data | python | def clean(self):
"""
Validation function that checks the dimensions of the crop whether it fits into the original and the format.
"""
data = self.cleaned_data
photo = data['photo']
if (
(data['crop_left'] > photo.width) or
(data['crop_top'] > photo.height) or
((data['crop_left'] + data['crop_width']) > photo.width) or
((data['crop_top'] + data['crop_height']) > photo.height)
):
# raise forms.ValidationError, ugettext("The specified crop coordinates do not fit into the source photo.")
raise ValidationError(ugettext("The specified crop coordinates do not fit into the source photo."))
return data | Validation function that checks the dimensions of the crop whether it fits into the original and the format. | https://github.com/ella/ella/blob/4a1414991f649dc21c4b777dc6b41a922a13faa7/ella/photos/admin.py#L16-L30 |
ella/ella | ella/photos/admin.py | FormatForm.clean | def clean(self):
"""
Check format name uniqueness for sites
:return: cleaned_data
"""
data = self.cleaned_data
formats = Format.objects.filter(name=data['name'])
if self.instance:
formats = formats.exclude(pk=self.instance.pk)
exists_sites = []
for f in formats:
for s in f.sites.all():
if s in data['sites']:
exists_sites.append(s.__unicode__())
if len(exists_sites):
raise ValidationError(ugettext("Format with this name exists for site(s): %s" % ", ".join(exists_sites)))
return data | python | def clean(self):
"""
Check format name uniqueness for sites
:return: cleaned_data
"""
data = self.cleaned_data
formats = Format.objects.filter(name=data['name'])
if self.instance:
formats = formats.exclude(pk=self.instance.pk)
exists_sites = []
for f in formats:
for s in f.sites.all():
if s in data['sites']:
exists_sites.append(s.__unicode__())
if len(exists_sites):
raise ValidationError(ugettext("Format with this name exists for site(s): %s" % ", ".join(exists_sites)))
return data | Check format name uniqueness for sites
:return: cleaned_data | https://github.com/ella/ella/blob/4a1414991f649dc21c4b777dc6b41a922a13faa7/ella/photos/admin.py#L37-L58 |
ella/ella | ella/photos/admin.py | PhotoOptions.format_photo_json | def format_photo_json(self, request, photo, format):
"Used in admin image 'crop tool'."
try:
photo = get_cached_object(Photo, pk=photo)
format = get_cached_object(Format, pk=format)
content = {
'error': False,
'image':settings.MEDIA_URL + photo.image,
'width':photo.width,
'height': photo.height,
'format_width':format.max_width,
'format_height':format.max_height
}
except (Photo.DoesNotExist, Format.DoesNotExist):
content = {'error':True}
return HttpResponse(simplejson.dumps(content)) | python | def format_photo_json(self, request, photo, format):
"Used in admin image 'crop tool'."
try:
photo = get_cached_object(Photo, pk=photo)
format = get_cached_object(Format, pk=format)
content = {
'error': False,
'image':settings.MEDIA_URL + photo.image,
'width':photo.width,
'height': photo.height,
'format_width':format.max_width,
'format_height':format.max_height
}
except (Photo.DoesNotExist, Format.DoesNotExist):
content = {'error':True}
return HttpResponse(simplejson.dumps(content)) | Used in admin image 'crop tool'. | https://github.com/ella/ella/blob/4a1414991f649dc21c4b777dc6b41a922a13faa7/ella/photos/admin.py#L114-L129 |
ssalentin/plip | plip/modules/chimeraplip.py | ChimeraVisualizer.set_initial_representations | def set_initial_representations(self):
"""Set the initial representations"""
self.update_model_dict()
self.rc("background solid white")
self.rc("setattr g display 0") # Hide all pseudobonds
self.rc("~display #%i & :/isHet & ~:%s" % (self.model_dict[self.plipname], self.hetid)) | python | def set_initial_representations(self):
"""Set the initial representations"""
self.update_model_dict()
self.rc("background solid white")
self.rc("setattr g display 0") # Hide all pseudobonds
self.rc("~display #%i & :/isHet & ~:%s" % (self.model_dict[self.plipname], self.hetid)) | Set the initial representations | https://github.com/ssalentin/plip/blob/906c8d36463689779b403f6c2c9ed06174acaf9a/plip/modules/chimeraplip.py#L36-L41 |
ssalentin/plip | plip/modules/chimeraplip.py | ChimeraVisualizer.update_model_dict | def update_model_dict(self):
"""Updates the model dictionary"""
dct = {}
models = self.chimera.openModels
for md in models.list():
dct[md.name] = md.id
self.model_dict = dct | python | def update_model_dict(self):
"""Updates the model dictionary"""
dct = {}
models = self.chimera.openModels
for md in models.list():
dct[md.name] = md.id
self.model_dict = dct | Updates the model dictionary | https://github.com/ssalentin/plip/blob/906c8d36463689779b403f6c2c9ed06174acaf9a/plip/modules/chimeraplip.py#L43-L49 |
ssalentin/plip | plip/modules/chimeraplip.py | ChimeraVisualizer.atom_by_serialnumber | def atom_by_serialnumber(self):
"""Provides a dictionary mapping serial numbers to their atom objects."""
atm_by_snum = {}
for atom in self.model.atoms:
atm_by_snum[atom.serialNumber] = atom
return atm_by_snum | python | def atom_by_serialnumber(self):
"""Provides a dictionary mapping serial numbers to their atom objects."""
atm_by_snum = {}
for atom in self.model.atoms:
atm_by_snum[atom.serialNumber] = atom
return atm_by_snum | Provides a dictionary mapping serial numbers to their atom objects. | https://github.com/ssalentin/plip/blob/906c8d36463689779b403f6c2c9ed06174acaf9a/plip/modules/chimeraplip.py#L51-L56 |
ssalentin/plip | plip/modules/chimeraplip.py | ChimeraVisualizer.show_hydrophobic | def show_hydrophobic(self):
"""Visualizes hydrophobic contacts."""
grp = self.getPseudoBondGroup("Hydrophobic Interactions-%i" % self.tid, associateWith=[self.model])
grp.lineType = self.chimera.Dash
grp.lineWidth = 3
grp.color = self.colorbyname('gray')
for i in self.plcomplex.hydrophobic_contacts.pairs_ids:
self.bs_res_ids.append(i[0]) | python | def show_hydrophobic(self):
"""Visualizes hydrophobic contacts."""
grp = self.getPseudoBondGroup("Hydrophobic Interactions-%i" % self.tid, associateWith=[self.model])
grp.lineType = self.chimera.Dash
grp.lineWidth = 3
grp.color = self.colorbyname('gray')
for i in self.plcomplex.hydrophobic_contacts.pairs_ids:
self.bs_res_ids.append(i[0]) | Visualizes hydrophobic contacts. | https://github.com/ssalentin/plip/blob/906c8d36463689779b403f6c2c9ed06174acaf9a/plip/modules/chimeraplip.py#L58-L65 |
ssalentin/plip | plip/modules/chimeraplip.py | ChimeraVisualizer.show_hbonds | def show_hbonds(self):
"""Visualizes hydrogen bonds."""
grp = self.getPseudoBondGroup("Hydrogen Bonds-%i" % self.tid, associateWith=[self.model])
grp.lineWidth = 3
for i in self.plcomplex.hbonds.ldon_id:
b = grp.newPseudoBond(self.atoms[i[0]], self.atoms[i[1]])
b.color = self.colorbyname('blue')
self.bs_res_ids.append(i[0])
for i in self.plcomplex.hbonds.pdon_id:
b = grp.newPseudoBond(self.atoms[i[0]], self.atoms[i[1]])
b.color = self.colorbyname('blue')
self.bs_res_ids.append(i[1]) | python | def show_hbonds(self):
"""Visualizes hydrogen bonds."""
grp = self.getPseudoBondGroup("Hydrogen Bonds-%i" % self.tid, associateWith=[self.model])
grp.lineWidth = 3
for i in self.plcomplex.hbonds.ldon_id:
b = grp.newPseudoBond(self.atoms[i[0]], self.atoms[i[1]])
b.color = self.colorbyname('blue')
self.bs_res_ids.append(i[0])
for i in self.plcomplex.hbonds.pdon_id:
b = grp.newPseudoBond(self.atoms[i[0]], self.atoms[i[1]])
b.color = self.colorbyname('blue')
self.bs_res_ids.append(i[1]) | Visualizes hydrogen bonds. | https://github.com/ssalentin/plip/blob/906c8d36463689779b403f6c2c9ed06174acaf9a/plip/modules/chimeraplip.py#L67-L78 |
ssalentin/plip | plip/modules/chimeraplip.py | ChimeraVisualizer.show_halogen | def show_halogen(self):
"""Visualizes halogen bonds."""
grp = self.getPseudoBondGroup("HalogenBonds-%i" % self.tid, associateWith=[self.model])
grp.lineWidth = 3
for i in self.plcomplex.halogen_bonds:
b = grp.newPseudoBond(self.atoms[i[0]], self.atoms[i[1]])
b.color = self.colorbyname('turquoise')
self.bs_res_ids.append(i.acc_id) | python | def show_halogen(self):
"""Visualizes halogen bonds."""
grp = self.getPseudoBondGroup("HalogenBonds-%i" % self.tid, associateWith=[self.model])
grp.lineWidth = 3
for i in self.plcomplex.halogen_bonds:
b = grp.newPseudoBond(self.atoms[i[0]], self.atoms[i[1]])
b.color = self.colorbyname('turquoise')
self.bs_res_ids.append(i.acc_id) | Visualizes halogen bonds. | https://github.com/ssalentin/plip/blob/906c8d36463689779b403f6c2c9ed06174acaf9a/plip/modules/chimeraplip.py#L80-L88 |
ssalentin/plip | plip/modules/chimeraplip.py | ChimeraVisualizer.show_stacking | def show_stacking(self):
"""Visualizes pi-stacking interactions."""
grp = self.getPseudoBondGroup("pi-Stacking-%i" % self.tid, associateWith=[self.model])
grp.lineWidth = 3
grp.lineType = self.chimera.Dash
for i, stack in enumerate(self.plcomplex.pistacking):
m = self.model
r = m.newResidue("pseudoatoms", " ", 1, " ")
centroid_prot = m.newAtom("CENTROID", self.chimera.Element("CENTROID"))
x, y, z = stack.proteinring_center
centroid_prot.setCoord(self.chimera.Coord(x, y, z))
r.addAtom(centroid_prot)
centroid_lig = m.newAtom("CENTROID", self.chimera.Element("CENTROID"))
x, y, z = stack.ligandring_center
centroid_lig.setCoord(self.chimera.Coord(x, y, z))
r.addAtom(centroid_lig)
b = grp.newPseudoBond(centroid_lig, centroid_prot)
b.color = self.colorbyname('forest green')
self.bs_res_ids += stack.proteinring_atoms | python | def show_stacking(self):
"""Visualizes pi-stacking interactions."""
grp = self.getPseudoBondGroup("pi-Stacking-%i" % self.tid, associateWith=[self.model])
grp.lineWidth = 3
grp.lineType = self.chimera.Dash
for i, stack in enumerate(self.plcomplex.pistacking):
m = self.model
r = m.newResidue("pseudoatoms", " ", 1, " ")
centroid_prot = m.newAtom("CENTROID", self.chimera.Element("CENTROID"))
x, y, z = stack.proteinring_center
centroid_prot.setCoord(self.chimera.Coord(x, y, z))
r.addAtom(centroid_prot)
centroid_lig = m.newAtom("CENTROID", self.chimera.Element("CENTROID"))
x, y, z = stack.ligandring_center
centroid_lig.setCoord(self.chimera.Coord(x, y, z))
r.addAtom(centroid_lig)
b = grp.newPseudoBond(centroid_lig, centroid_prot)
b.color = self.colorbyname('forest green')
self.bs_res_ids += stack.proteinring_atoms | Visualizes pi-stacking interactions. | https://github.com/ssalentin/plip/blob/906c8d36463689779b403f6c2c9ed06174acaf9a/plip/modules/chimeraplip.py#L90-L112 |
ssalentin/plip | plip/modules/chimeraplip.py | ChimeraVisualizer.show_cationpi | def show_cationpi(self):
"""Visualizes cation-pi interactions"""
grp = self.getPseudoBondGroup("Cation-Pi-%i" % self.tid, associateWith=[self.model])
grp.lineWidth = 3
grp.lineType = self.chimera.Dash
for i, cat in enumerate(self.plcomplex.pication):
m = self.model
r = m.newResidue("pseudoatoms", " ", 1, " ")
chargecenter = m.newAtom("CHARGE", self.chimera.Element("CHARGE"))
x, y, z = cat.charge_center
chargecenter.setCoord(self.chimera.Coord(x, y, z))
r.addAtom(chargecenter)
centroid = m.newAtom("CENTROID", self.chimera.Element("CENTROID"))
x, y, z = cat.ring_center
centroid.setCoord(self.chimera.Coord(x, y, z))
r.addAtom(centroid)
b = grp.newPseudoBond(centroid, chargecenter)
b.color = self.colorbyname('orange')
if cat.protcharged:
self.bs_res_ids += cat.charge_atoms
else:
self.bs_res_ids += cat.ring_atoms | python | def show_cationpi(self):
"""Visualizes cation-pi interactions"""
grp = self.getPseudoBondGroup("Cation-Pi-%i" % self.tid, associateWith=[self.model])
grp.lineWidth = 3
grp.lineType = self.chimera.Dash
for i, cat in enumerate(self.plcomplex.pication):
m = self.model
r = m.newResidue("pseudoatoms", " ", 1, " ")
chargecenter = m.newAtom("CHARGE", self.chimera.Element("CHARGE"))
x, y, z = cat.charge_center
chargecenter.setCoord(self.chimera.Coord(x, y, z))
r.addAtom(chargecenter)
centroid = m.newAtom("CENTROID", self.chimera.Element("CENTROID"))
x, y, z = cat.ring_center
centroid.setCoord(self.chimera.Coord(x, y, z))
r.addAtom(centroid)
b = grp.newPseudoBond(centroid, chargecenter)
b.color = self.colorbyname('orange')
if cat.protcharged:
self.bs_res_ids += cat.charge_atoms
else:
self.bs_res_ids += cat.ring_atoms | Visualizes cation-pi interactions | https://github.com/ssalentin/plip/blob/906c8d36463689779b403f6c2c9ed06174acaf9a/plip/modules/chimeraplip.py#L114-L139 |
ssalentin/plip | plip/modules/chimeraplip.py | ChimeraVisualizer.show_sbridges | def show_sbridges(self):
"""Visualizes salt bridges."""
# Salt Bridges
grp = self.getPseudoBondGroup("Salt Bridges-%i" % self.tid, associateWith=[self.model])
grp.lineWidth = 3
grp.lineType = self.chimera.Dash
for i, sbridge in enumerate(self.plcomplex.saltbridges):
m = self.model
r = m.newResidue("pseudoatoms", " ", 1, " ")
chargecenter1 = m.newAtom("CHARGE", self.chimera.Element("CHARGE"))
x, y, z = sbridge.positive_center
chargecenter1.setCoord(self.chimera.Coord(x, y, z))
r.addAtom(chargecenter1)
chargecenter2 = m.newAtom("CHARGE", self.chimera.Element("CHARGE"))
x, y, z = sbridge.negative_center
chargecenter2.setCoord(self.chimera.Coord(x, y, z))
r.addAtom(chargecenter2)
b = grp.newPseudoBond(chargecenter1, chargecenter2)
b.color = self.colorbyname('yellow')
if sbridge.protispos:
self.bs_res_ids += sbridge.positive_atoms
else:
self.bs_res_ids += sbridge.negative_atoms | python | def show_sbridges(self):
"""Visualizes salt bridges."""
# Salt Bridges
grp = self.getPseudoBondGroup("Salt Bridges-%i" % self.tid, associateWith=[self.model])
grp.lineWidth = 3
grp.lineType = self.chimera.Dash
for i, sbridge in enumerate(self.plcomplex.saltbridges):
m = self.model
r = m.newResidue("pseudoatoms", " ", 1, " ")
chargecenter1 = m.newAtom("CHARGE", self.chimera.Element("CHARGE"))
x, y, z = sbridge.positive_center
chargecenter1.setCoord(self.chimera.Coord(x, y, z))
r.addAtom(chargecenter1)
chargecenter2 = m.newAtom("CHARGE", self.chimera.Element("CHARGE"))
x, y, z = sbridge.negative_center
chargecenter2.setCoord(self.chimera.Coord(x, y, z))
r.addAtom(chargecenter2)
b = grp.newPseudoBond(chargecenter1, chargecenter2)
b.color = self.colorbyname('yellow')
if sbridge.protispos:
self.bs_res_ids += sbridge.positive_atoms
else:
self.bs_res_ids += sbridge.negative_atoms | Visualizes salt bridges. | https://github.com/ssalentin/plip/blob/906c8d36463689779b403f6c2c9ed06174acaf9a/plip/modules/chimeraplip.py#L141-L167 |
ssalentin/plip | plip/modules/chimeraplip.py | ChimeraVisualizer.show_wbridges | def show_wbridges(self):
"""Visualizes water bridges"""
grp = self.getPseudoBondGroup("Water Bridges-%i" % self.tid, associateWith=[self.model])
grp.lineWidth = 3
for i, wbridge in enumerate(self.plcomplex.waterbridges):
c = grp.newPseudoBond(self.atoms[wbridge.water_id], self.atoms[wbridge.acc_id])
c.color = self.colorbyname('cornflower blue')
self.water_ids.append(wbridge.water_id)
b = grp.newPseudoBond(self.atoms[wbridge.don_id], self.atoms[wbridge.water_id])
b.color = self.colorbyname('cornflower blue')
self.water_ids.append(wbridge.water_id)
if wbridge.protisdon:
self.bs_res_ids.append(wbridge.don_id)
else:
self.bs_res_ids.append(wbridge.acc_id) | python | def show_wbridges(self):
"""Visualizes water bridges"""
grp = self.getPseudoBondGroup("Water Bridges-%i" % self.tid, associateWith=[self.model])
grp.lineWidth = 3
for i, wbridge in enumerate(self.plcomplex.waterbridges):
c = grp.newPseudoBond(self.atoms[wbridge.water_id], self.atoms[wbridge.acc_id])
c.color = self.colorbyname('cornflower blue')
self.water_ids.append(wbridge.water_id)
b = grp.newPseudoBond(self.atoms[wbridge.don_id], self.atoms[wbridge.water_id])
b.color = self.colorbyname('cornflower blue')
self.water_ids.append(wbridge.water_id)
if wbridge.protisdon:
self.bs_res_ids.append(wbridge.don_id)
else:
self.bs_res_ids.append(wbridge.acc_id) | Visualizes water bridges | https://github.com/ssalentin/plip/blob/906c8d36463689779b403f6c2c9ed06174acaf9a/plip/modules/chimeraplip.py#L169-L183 |
ssalentin/plip | plip/modules/chimeraplip.py | ChimeraVisualizer.show_metal | def show_metal(self):
"""Visualizes metal coordination."""
grp = self.getPseudoBondGroup("Metal Coordination-%i" % self.tid, associateWith=[self.model])
grp.lineWidth = 3
for i, metal in enumerate(self.plcomplex.metal_complexes):
c = grp.newPseudoBond(self.atoms[metal.metal_id], self.atoms[metal.target_id])
c.color = self.colorbyname('magenta')
if metal.location == 'water':
self.water_ids.append(metal.target_id)
if metal.location.startswith('protein'):
self.bs_res_ids.append(metal.target_id) | python | def show_metal(self):
"""Visualizes metal coordination."""
grp = self.getPseudoBondGroup("Metal Coordination-%i" % self.tid, associateWith=[self.model])
grp.lineWidth = 3
for i, metal in enumerate(self.plcomplex.metal_complexes):
c = grp.newPseudoBond(self.atoms[metal.metal_id], self.atoms[metal.target_id])
c.color = self.colorbyname('magenta')
if metal.location == 'water':
self.water_ids.append(metal.target_id)
if metal.location.startswith('protein'):
self.bs_res_ids.append(metal.target_id) | Visualizes metal coordination. | https://github.com/ssalentin/plip/blob/906c8d36463689779b403f6c2c9ed06174acaf9a/plip/modules/chimeraplip.py#L185-L197 |
ssalentin/plip | plip/modules/chimeraplip.py | ChimeraVisualizer.cleanup | def cleanup(self):
"""Clean up the visualization."""
if not len(self.water_ids) == 0:
# Hide all non-interacting water molecules
water_selection = []
for wid in self.water_ids:
water_selection.append('serialNumber=%i' % wid)
self.rc("~display :HOH")
self.rc("display :@/%s" % " or ".join(water_selection))
# Show all interacting binding site residues
self.rc("~display #%i & ~:/isHet" % self.model_dict[self.plipname])
self.rc("display :%s" % ",".join([str(self.atoms[bsid].residue.id) for bsid in self.bs_res_ids]))
self.rc("color lightblue :HOH") | python | def cleanup(self):
"""Clean up the visualization."""
if not len(self.water_ids) == 0:
# Hide all non-interacting water molecules
water_selection = []
for wid in self.water_ids:
water_selection.append('serialNumber=%i' % wid)
self.rc("~display :HOH")
self.rc("display :@/%s" % " or ".join(water_selection))
# Show all interacting binding site residues
self.rc("~display #%i & ~:/isHet" % self.model_dict[self.plipname])
self.rc("display :%s" % ",".join([str(self.atoms[bsid].residue.id) for bsid in self.bs_res_ids]))
self.rc("color lightblue :HOH") | Clean up the visualization. | https://github.com/ssalentin/plip/blob/906c8d36463689779b403f6c2c9ed06174acaf9a/plip/modules/chimeraplip.py#L199-L213 |
ssalentin/plip | plip/modules/chimeraplip.py | ChimeraVisualizer.zoom_to_ligand | def zoom_to_ligand(self):
"""Centers the view on the ligand and its binding site residues."""
self.rc("center #%i & :%s" % (self.model_dict[self.plipname], self.hetid)) | python | def zoom_to_ligand(self):
"""Centers the view on the ligand and its binding site residues."""
self.rc("center #%i & :%s" % (self.model_dict[self.plipname], self.hetid)) | Centers the view on the ligand and its binding site residues. | https://github.com/ssalentin/plip/blob/906c8d36463689779b403f6c2c9ed06174acaf9a/plip/modules/chimeraplip.py#L215-L217 |
ssalentin/plip | plip/modules/chimeraplip.py | ChimeraVisualizer.refinements | def refinements(self):
"""Details for the visualization."""
self.rc("setattr a color gray @CENTROID")
self.rc("setattr a radius 0.3 @CENTROID")
self.rc("represent sphere @CENTROID")
self.rc("setattr a color orange @CHARGE")
self.rc("setattr a radius 0.4 @CHARGE")
self.rc("represent sphere @CHARGE")
self.rc("display :pseudoatoms") | python | def refinements(self):
"""Details for the visualization."""
self.rc("setattr a color gray @CENTROID")
self.rc("setattr a radius 0.3 @CENTROID")
self.rc("represent sphere @CENTROID")
self.rc("setattr a color orange @CHARGE")
self.rc("setattr a radius 0.4 @CHARGE")
self.rc("represent sphere @CHARGE")
self.rc("display :pseudoatoms") | Details for the visualization. | https://github.com/ssalentin/plip/blob/906c8d36463689779b403f6c2c9ed06174acaf9a/plip/modules/chimeraplip.py#L219-L227 |
ella/ella | ella/core/migrations/0002_remove_shit_data.py | Migration.forwards | def forwards(self, orm):
"Write your forwards methods here."
if not db.dry_run:
for pl in orm['core.Placement'].objects.all():
pl.listing_set.update(publishable=pl.publishable)
publishable = pl.publishable
publishable.publish_from = pl.publish_from
publishable.static = pl.static
publishable.publish_to = pl.publish_to
publishable.save(force_update=True) | python | def forwards(self, orm):
"Write your forwards methods here."
if not db.dry_run:
for pl in orm['core.Placement'].objects.all():
pl.listing_set.update(publishable=pl.publishable)
publishable = pl.publishable
publishable.publish_from = pl.publish_from
publishable.static = pl.static
publishable.publish_to = pl.publish_to
publishable.save(force_update=True) | Write your forwards methods here. | https://github.com/ella/ella/blob/4a1414991f649dc21c4b777dc6b41a922a13faa7/ella/core/migrations/0002_remove_shit_data.py#L11-L20 |
ella/ella | ella/photos/formatter.py | Formatter.format | def format(self):
"""
Crop and resize the supplied image. Return the image and the crop_box used.
If the input format is JPEG and in EXIF there is information about rotation, use it and rotate resulting image.
"""
if hasattr(self.image, '_getexif'):
self.rotate_exif()
crop_box = self.crop_to_ratio()
self.resize()
return self.image, crop_box | python | def format(self):
"""
Crop and resize the supplied image. Return the image and the crop_box used.
If the input format is JPEG and in EXIF there is information about rotation, use it and rotate resulting image.
"""
if hasattr(self.image, '_getexif'):
self.rotate_exif()
crop_box = self.crop_to_ratio()
self.resize()
return self.image, crop_box | Crop and resize the supplied image. Return the image and the crop_box used.
If the input format is JPEG and in EXIF there is information about rotation, use it and rotate resulting image. | https://github.com/ella/ella/blob/4a1414991f649dc21c4b777dc6b41a922a13faa7/ella/photos/formatter.py#L22-L31 |
ella/ella | ella/photos/formatter.py | Formatter.set_format | def set_format(self):
"""
Check if the format has a flexible height, if so check if the ratio
of the flexible format is closer to the actual ratio of the image. If
so use that instead of the default values (f.max_width, f.max_height).
"""
f = self.fmt
if f.flexible_height and f.flexible_max_height:
flexw, flexh = self.fw, f.flexible_max_height
flex_ratio = float(flexw) / flexh
if abs(flex_ratio - self.image_ratio) < abs(self.format_ratio - self.image_ratio):
self.fh = flexh
self.format_ratio = flex_ratio | python | def set_format(self):
"""
Check if the format has a flexible height, if so check if the ratio
of the flexible format is closer to the actual ratio of the image. If
so use that instead of the default values (f.max_width, f.max_height).
"""
f = self.fmt
if f.flexible_height and f.flexible_max_height:
flexw, flexh = self.fw, f.flexible_max_height
flex_ratio = float(flexw) / flexh
if abs(flex_ratio - self.image_ratio) < abs(self.format_ratio - self.image_ratio):
self.fh = flexh
self.format_ratio = flex_ratio | Check if the format has a flexible height, if so check if the ratio
of the flexible format is closer to the actual ratio of the image. If
so use that instead of the default values (f.max_width, f.max_height). | https://github.com/ella/ella/blob/4a1414991f649dc21c4b777dc6b41a922a13faa7/ella/photos/formatter.py#L33-L47 |
ella/ella | ella/photos/formatter.py | Formatter.get_crop_box | def get_crop_box(self):
"""
Get coordinates of the rectangle defining the new image boundaries. It
takes into acount any specific wishes from the model (explicitely
passed in crop_box), the desired format and it's options
(flexible_height, nocrop) and mainly it's ratio. After dimensions of
the format were specified (see set_format), crop the image to the same
ratio.
"""
# check if the flexible height option is active and applies
self.set_format()
if self.fmt.nocrop:
# cropping not allowed
return
if self.crop_box:
# crop coordinates passed in explicitely
return self.crop_box
iw, ih = self.image.size
if iw <= self.fw and ih <= self.fh:
# image fits in the target format, no need to crop
return
if self.image_ratio < self.format_ratio:
# image taller than format
diff = ih - (iw * self.fh / self.fw)
return (0, diff // 2 , iw, ih - diff // 2)
elif self.image_ratio > self.format_ratio:
# image wider than format
diff = iw - (ih * self.fw / self.fh)
return (diff // 2, 0, iw - diff // 2, ih)
else:
# same ratio as format
return | python | def get_crop_box(self):
"""
Get coordinates of the rectangle defining the new image boundaries. It
takes into acount any specific wishes from the model (explicitely
passed in crop_box), the desired format and it's options
(flexible_height, nocrop) and mainly it's ratio. After dimensions of
the format were specified (see set_format), crop the image to the same
ratio.
"""
# check if the flexible height option is active and applies
self.set_format()
if self.fmt.nocrop:
# cropping not allowed
return
if self.crop_box:
# crop coordinates passed in explicitely
return self.crop_box
iw, ih = self.image.size
if iw <= self.fw and ih <= self.fh:
# image fits in the target format, no need to crop
return
if self.image_ratio < self.format_ratio:
# image taller than format
diff = ih - (iw * self.fh / self.fw)
return (0, diff // 2 , iw, ih - diff // 2)
elif self.image_ratio > self.format_ratio:
# image wider than format
diff = iw - (ih * self.fw / self.fh)
return (diff // 2, 0, iw - diff // 2, ih)
else:
# same ratio as format
return | Get coordinates of the rectangle defining the new image boundaries. It
takes into acount any specific wishes from the model (explicitely
passed in crop_box), the desired format and it's options
(flexible_height, nocrop) and mainly it's ratio. After dimensions of
the format were specified (see set_format), crop the image to the same
ratio. | https://github.com/ella/ella/blob/4a1414991f649dc21c4b777dc6b41a922a13faa7/ella/photos/formatter.py#L49-L89 |
ella/ella | ella/photos/formatter.py | Formatter.center_important_part | def center_important_part(self, crop_box):
"""
If important_box was specified, make sure it lies inside the crop box.
"""
if not self.important_box:
return crop_box
# shortcuts
ib = self.important_box
cl, ct, cr, cb = crop_box
iw, ih = self.image.size
# compute the move of crop center onto important center
move_horiz = (ib[0] + ib[2]) // 2 - (cl + cr) // 2
move_verti = (ib[1] + ib[3]) // 2 - (ct + cb) // 2
# make sure we don't get out of the image
# ... horizontaly
if move_horiz > 0:
move_horiz = min(iw - cr, move_horiz)
else:
move_horiz = max(-cl, move_horiz)
# .. and verticaly
if move_verti > 0:
move_verti = min(ih - cb, move_verti)
else:
move_verti = max(-ct, move_verti)
# move the crop_box
return (cl + move_horiz, ct + move_verti, cr + move_horiz, cb + move_verti) | python | def center_important_part(self, crop_box):
"""
If important_box was specified, make sure it lies inside the crop box.
"""
if not self.important_box:
return crop_box
# shortcuts
ib = self.important_box
cl, ct, cr, cb = crop_box
iw, ih = self.image.size
# compute the move of crop center onto important center
move_horiz = (ib[0] + ib[2]) // 2 - (cl + cr) // 2
move_verti = (ib[1] + ib[3]) // 2 - (ct + cb) // 2
# make sure we don't get out of the image
# ... horizontaly
if move_horiz > 0:
move_horiz = min(iw - cr, move_horiz)
else:
move_horiz = max(-cl, move_horiz)
# .. and verticaly
if move_verti > 0:
move_verti = min(ih - cb, move_verti)
else:
move_verti = max(-ct, move_verti)
# move the crop_box
return (cl + move_horiz, ct + move_verti, cr + move_horiz, cb + move_verti) | If important_box was specified, make sure it lies inside the crop box. | https://github.com/ella/ella/blob/4a1414991f649dc21c4b777dc6b41a922a13faa7/ella/photos/formatter.py#L91-L121 |
ella/ella | ella/photos/formatter.py | Formatter.crop_to_ratio | def crop_to_ratio(self):
" Get crop coordinates and perform the crop if we get any. "
crop_box = self.get_crop_box()
if not crop_box:
return
crop_box = self.center_important_part(crop_box)
iw, ih = self.image.size
# see if we want to crop something from outside of the image
out_of_photo = min(crop_box[0], crop_box[1]) < 0 or crop_box[2] > iw or crop_box[3] > ih
# check whether there's transparent information in the image
transparent = self.image.mode in ('RGBA', 'LA')
if photos_settings.DEFAULT_BG_COLOR != 'black' and out_of_photo and not transparent:
# if we do, just crop the image to the portion that will be visible
updated_crop_box = (
max(0, crop_box[0]), max(0, crop_box[1]), min(iw, crop_box[2]), min(ih, crop_box[3]),
)
cropped = self.image.crop(updated_crop_box)
# create new image of the proper size and color
self.image = Image.new('RGB', (crop_box[2] - crop_box[0], crop_box[3] - crop_box[1]), photos_settings.DEFAULT_BG_COLOR)
# and paste the cropped part into it's proper position
self.image.paste(cropped, (abs(min(crop_box[0], 0)), abs(min(crop_box[1], 0))))
else:
# crop normally if not the case
self.image = self.image.crop(crop_box)
return crop_box | python | def crop_to_ratio(self):
" Get crop coordinates and perform the crop if we get any. "
crop_box = self.get_crop_box()
if not crop_box:
return
crop_box = self.center_important_part(crop_box)
iw, ih = self.image.size
# see if we want to crop something from outside of the image
out_of_photo = min(crop_box[0], crop_box[1]) < 0 or crop_box[2] > iw or crop_box[3] > ih
# check whether there's transparent information in the image
transparent = self.image.mode in ('RGBA', 'LA')
if photos_settings.DEFAULT_BG_COLOR != 'black' and out_of_photo and not transparent:
# if we do, just crop the image to the portion that will be visible
updated_crop_box = (
max(0, crop_box[0]), max(0, crop_box[1]), min(iw, crop_box[2]), min(ih, crop_box[3]),
)
cropped = self.image.crop(updated_crop_box)
# create new image of the proper size and color
self.image = Image.new('RGB', (crop_box[2] - crop_box[0], crop_box[3] - crop_box[1]), photos_settings.DEFAULT_BG_COLOR)
# and paste the cropped part into it's proper position
self.image.paste(cropped, (abs(min(crop_box[0], 0)), abs(min(crop_box[1], 0))))
else:
# crop normally if not the case
self.image = self.image.crop(crop_box)
return crop_box | Get crop coordinates and perform the crop if we get any. | https://github.com/ella/ella/blob/4a1414991f649dc21c4b777dc6b41a922a13faa7/ella/photos/formatter.py#L124-L153 |
ella/ella | ella/photos/formatter.py | Formatter.get_resized_size | def get_resized_size(self):
"""
Get target size for the stretched or shirnked image to fit within the
target dimensions. Do not stretch images if not format.stretch.
Note that this method is designed to operate on already cropped image.
"""
f = self.fmt
iw, ih = self.image.size
if not f.stretch and iw <= self.fw and ih <= self.fh:
return
if self.image_ratio == self.format_ratio:
# same ratio, just resize
return (self.fw, self.fh)
elif self.image_ratio < self.format_ratio:
# image taller than format
return (self.fh * iw / ih, self.fh)
else: # self.image_ratio > self.format_ratio
# image wider than format
return (self.fw, self.fw * ih / iw) | python | def get_resized_size(self):
"""
Get target size for the stretched or shirnked image to fit within the
target dimensions. Do not stretch images if not format.stretch.
Note that this method is designed to operate on already cropped image.
"""
f = self.fmt
iw, ih = self.image.size
if not f.stretch and iw <= self.fw and ih <= self.fh:
return
if self.image_ratio == self.format_ratio:
# same ratio, just resize
return (self.fw, self.fh)
elif self.image_ratio < self.format_ratio:
# image taller than format
return (self.fh * iw / ih, self.fh)
else: # self.image_ratio > self.format_ratio
# image wider than format
return (self.fw, self.fw * ih / iw) | Get target size for the stretched or shirnked image to fit within the
target dimensions. Do not stretch images if not format.stretch.
Note that this method is designed to operate on already cropped image. | https://github.com/ella/ella/blob/4a1414991f649dc21c4b777dc6b41a922a13faa7/ella/photos/formatter.py#L155-L178 |
ella/ella | ella/photos/formatter.py | Formatter.resize | def resize(self):
"""
Get target size for a cropped image and do the resizing if we got
anything usable.
"""
resized_size = self.get_resized_size()
if not resized_size:
return
self.image = self.image.resize(resized_size, Image.ANTIALIAS) | python | def resize(self):
"""
Get target size for a cropped image and do the resizing if we got
anything usable.
"""
resized_size = self.get_resized_size()
if not resized_size:
return
self.image = self.image.resize(resized_size, Image.ANTIALIAS) | Get target size for a cropped image and do the resizing if we got
anything usable. | https://github.com/ella/ella/blob/4a1414991f649dc21c4b777dc6b41a922a13faa7/ella/photos/formatter.py#L180-L189 |
ella/ella | ella/photos/formatter.py | Formatter.rotate_exif | def rotate_exif(self):
"""
Rotate image via exif information.
Only 90, 180 and 270 rotations are supported.
"""
exif = self.image._getexif() or {}
rotation = exif.get(TAGS['Orientation'], 1)
rotations = {
6: -90,
3: -180,
8: -270,
}
if rotation not in rotations:
return
self.image = self.image.rotate(rotations[rotation]) | python | def rotate_exif(self):
"""
Rotate image via exif information.
Only 90, 180 and 270 rotations are supported.
"""
exif = self.image._getexif() or {}
rotation = exif.get(TAGS['Orientation'], 1)
rotations = {
6: -90,
3: -180,
8: -270,
}
if rotation not in rotations:
return
self.image = self.image.rotate(rotations[rotation]) | Rotate image via exif information.
Only 90, 180 and 270 rotations are supported. | https://github.com/ella/ella/blob/4a1414991f649dc21c4b777dc6b41a922a13faa7/ella/photos/formatter.py#L191-L207 |
ssalentin/plip | plip/modules/visualize.py | select_by_ids | def select_by_ids(selname, idlist, selection_exists=False, chunksize=20, restrict=None):
"""Selection with a large number of ids concatenated into a selection
list can cause buffer overflow in PyMOL. This function takes a selection
name and and list of IDs (list of integers) as input and makes a careful
step-by-step selection (packages of 20 by default)"""
idlist = list(set(idlist)) # Remove duplicates
if not selection_exists:
cmd.select(selname, 'None') # Empty selection first
idchunks = [idlist[i:i+chunksize] for i in range(0, len(idlist), chunksize)]
for idchunk in idchunks:
cmd.select(selname, '%s or (id %s)' % (selname, '+'.join(map(str, idchunk))))
if restrict is not None:
cmd.select(selname, '%s and %s' % (selname, restrict)) | python | def select_by_ids(selname, idlist, selection_exists=False, chunksize=20, restrict=None):
"""Selection with a large number of ids concatenated into a selection
list can cause buffer overflow in PyMOL. This function takes a selection
name and and list of IDs (list of integers) as input and makes a careful
step-by-step selection (packages of 20 by default)"""
idlist = list(set(idlist)) # Remove duplicates
if not selection_exists:
cmd.select(selname, 'None') # Empty selection first
idchunks = [idlist[i:i+chunksize] for i in range(0, len(idlist), chunksize)]
for idchunk in idchunks:
cmd.select(selname, '%s or (id %s)' % (selname, '+'.join(map(str, idchunk))))
if restrict is not None:
cmd.select(selname, '%s and %s' % (selname, restrict)) | Selection with a large number of ids concatenated into a selection
list can cause buffer overflow in PyMOL. This function takes a selection
name and and list of IDs (list of integers) as input and makes a careful
step-by-step selection (packages of 20 by default) | https://github.com/ssalentin/plip/blob/906c8d36463689779b403f6c2c9ed06174acaf9a/plip/modules/visualize.py#L18-L30 |
ssalentin/plip | plip/modules/visualize.py | visualize_in_pymol | def visualize_in_pymol(plcomplex):
"""Visualizes the protein-ligand pliprofiler at one site in PyMOL."""
vis = PyMOLVisualizer(plcomplex)
#####################
# Set everything up #
#####################
pdbid = plcomplex.pdbid
lig_members = plcomplex.lig_members
chain = plcomplex.chain
if config.PEPTIDES != []:
vis.ligname = 'PeptideChain%s' % plcomplex.chain
if config.INTRA is not None:
vis.ligname = 'Intra%s' % plcomplex.chain
ligname = vis.ligname
hetid = plcomplex.hetid
metal_ids = plcomplex.metal_ids
metal_ids_str = '+'.join([str(i) for i in metal_ids])
########################
# Basic visualizations #
########################
start_pymol(run=True, options='-pcq', quiet=not config.DEBUG)
vis.set_initial_representations()
cmd.load(plcomplex.sourcefile)
current_name = cmd.get_object_list(selection='(all)')[0]
write_message('Setting current_name to "%s" and pdbid to "%s\n"' % (current_name, pdbid), mtype='debug')
cmd.set_name(current_name, pdbid)
cmd.hide('everything', 'all')
if config.PEPTIDES != []:
cmd.select(ligname, 'chain %s and not resn HOH' % plcomplex.chain)
else:
cmd.select(ligname, 'resn %s and chain %s and resi %s*' % (hetid, chain, plcomplex.position))
write_message("Selecting ligand for PDBID %s and ligand name %s with: " % (pdbid, ligname), mtype='debug')
write_message('resn %s and chain %s and resi %s*' % (hetid, chain, plcomplex.position), mtype='debug')
# Visualize and color metal ions if there are any
if not len(metal_ids) == 0:
vis.select_by_ids(ligname, metal_ids, selection_exists=True)
cmd.show('spheres', 'id %s and %s' % (metal_ids_str, pdbid))
# Additionally, select all members of composite ligands
if len(lig_members) > 1:
for member in lig_members:
resid, chain, resnr = member[0], member[1], str(member[2])
cmd.select(ligname, '%s or (resn %s and chain %s and resi %s)' % (ligname, resid, chain, resnr))
cmd.show('sticks', ligname)
cmd.color('myblue')
cmd.color('myorange', ligname)
cmd.util.cnc('all')
if not len(metal_ids) == 0:
cmd.color('hotpink', 'id %s' % metal_ids_str)
cmd.hide('sticks', 'id %s' % metal_ids_str)
cmd.set('sphere_scale', 0.3, ligname)
cmd.deselect()
vis.make_initial_selections()
vis.show_hydrophobic() # Hydrophobic Contacts
vis.show_hbonds() # Hydrogen Bonds
vis.show_halogen() # Halogen Bonds
vis.show_stacking() # pi-Stacking Interactions
vis.show_cationpi() # pi-Cation Interactions
vis.show_sbridges() # Salt Bridges
vis.show_wbridges() # Water Bridges
vis.show_metal() # Metal Coordination
vis.refinements()
vis.zoom_to_ligand()
vis.selections_cleanup()
vis.selections_group()
vis.additional_cleanup()
if config.DNARECEPTOR:
# Rename Cartoon selection to Line selection and change repr.
cmd.set_name('%sCartoon' % plcomplex.pdbid, '%sLines' % plcomplex.pdbid)
cmd.hide('cartoon', '%sLines' % plcomplex.pdbid)
cmd.show('lines', '%sLines' % plcomplex.pdbid)
if config.PEPTIDES != []:
filename = "%s_PeptideChain%s" % (pdbid.upper(), plcomplex.chain)
if config.PYMOL:
vis.save_session(config.OUTPATH, override=filename)
elif config.INTRA is not None:
filename = "%s_IntraChain%s" % (pdbid.upper(), plcomplex.chain)
if config.PYMOL:
vis.save_session(config.OUTPATH, override=filename)
else:
filename = '%s_%s' % (pdbid.upper(), "_".join([hetid, plcomplex.chain, plcomplex.position]))
if config.PYMOL:
vis.save_session(config.OUTPATH)
if config.PICS:
vis.save_picture(config.OUTPATH, filename) | python | def visualize_in_pymol(plcomplex):
"""Visualizes the protein-ligand pliprofiler at one site in PyMOL."""
vis = PyMOLVisualizer(plcomplex)
#####################
# Set everything up #
#####################
pdbid = plcomplex.pdbid
lig_members = plcomplex.lig_members
chain = plcomplex.chain
if config.PEPTIDES != []:
vis.ligname = 'PeptideChain%s' % plcomplex.chain
if config.INTRA is not None:
vis.ligname = 'Intra%s' % plcomplex.chain
ligname = vis.ligname
hetid = plcomplex.hetid
metal_ids = plcomplex.metal_ids
metal_ids_str = '+'.join([str(i) for i in metal_ids])
########################
# Basic visualizations #
########################
start_pymol(run=True, options='-pcq', quiet=not config.DEBUG)
vis.set_initial_representations()
cmd.load(plcomplex.sourcefile)
current_name = cmd.get_object_list(selection='(all)')[0]
write_message('Setting current_name to "%s" and pdbid to "%s\n"' % (current_name, pdbid), mtype='debug')
cmd.set_name(current_name, pdbid)
cmd.hide('everything', 'all')
if config.PEPTIDES != []:
cmd.select(ligname, 'chain %s and not resn HOH' % plcomplex.chain)
else:
cmd.select(ligname, 'resn %s and chain %s and resi %s*' % (hetid, chain, plcomplex.position))
write_message("Selecting ligand for PDBID %s and ligand name %s with: " % (pdbid, ligname), mtype='debug')
write_message('resn %s and chain %s and resi %s*' % (hetid, chain, plcomplex.position), mtype='debug')
# Visualize and color metal ions if there are any
if not len(metal_ids) == 0:
vis.select_by_ids(ligname, metal_ids, selection_exists=True)
cmd.show('spheres', 'id %s and %s' % (metal_ids_str, pdbid))
# Additionally, select all members of composite ligands
if len(lig_members) > 1:
for member in lig_members:
resid, chain, resnr = member[0], member[1], str(member[2])
cmd.select(ligname, '%s or (resn %s and chain %s and resi %s)' % (ligname, resid, chain, resnr))
cmd.show('sticks', ligname)
cmd.color('myblue')
cmd.color('myorange', ligname)
cmd.util.cnc('all')
if not len(metal_ids) == 0:
cmd.color('hotpink', 'id %s' % metal_ids_str)
cmd.hide('sticks', 'id %s' % metal_ids_str)
cmd.set('sphere_scale', 0.3, ligname)
cmd.deselect()
vis.make_initial_selections()
vis.show_hydrophobic() # Hydrophobic Contacts
vis.show_hbonds() # Hydrogen Bonds
vis.show_halogen() # Halogen Bonds
vis.show_stacking() # pi-Stacking Interactions
vis.show_cationpi() # pi-Cation Interactions
vis.show_sbridges() # Salt Bridges
vis.show_wbridges() # Water Bridges
vis.show_metal() # Metal Coordination
vis.refinements()
vis.zoom_to_ligand()
vis.selections_cleanup()
vis.selections_group()
vis.additional_cleanup()
if config.DNARECEPTOR:
# Rename Cartoon selection to Line selection and change repr.
cmd.set_name('%sCartoon' % plcomplex.pdbid, '%sLines' % plcomplex.pdbid)
cmd.hide('cartoon', '%sLines' % plcomplex.pdbid)
cmd.show('lines', '%sLines' % plcomplex.pdbid)
if config.PEPTIDES != []:
filename = "%s_PeptideChain%s" % (pdbid.upper(), plcomplex.chain)
if config.PYMOL:
vis.save_session(config.OUTPATH, override=filename)
elif config.INTRA is not None:
filename = "%s_IntraChain%s" % (pdbid.upper(), plcomplex.chain)
if config.PYMOL:
vis.save_session(config.OUTPATH, override=filename)
else:
filename = '%s_%s' % (pdbid.upper(), "_".join([hetid, plcomplex.chain, plcomplex.position]))
if config.PYMOL:
vis.save_session(config.OUTPATH)
if config.PICS:
vis.save_picture(config.OUTPATH, filename) | Visualizes the protein-ligand pliprofiler at one site in PyMOL. | https://github.com/ssalentin/plip/blob/906c8d36463689779b403f6c2c9ed06174acaf9a/plip/modules/visualize.py#L33-L134 |
ella/ella | ella/core/views.py | get_content_type | def get_content_type(ct_name):
"""
A helper function that returns ContentType object based on its slugified verbose_name_plural.
Results of this function is cached to improve performance.
:Parameters:
- `ct_name`: Slugified verbose_name_plural of the target model.
:Exceptions:
- `Http404`: if no matching ContentType is found
"""
try:
ct = CONTENT_TYPE_MAPPING[ct_name]
except KeyError:
for model in models.get_models():
if ct_name == slugify(model._meta.verbose_name_plural):
ct = ContentType.objects.get_for_model(model)
CONTENT_TYPE_MAPPING[ct_name] = ct
break
else:
raise Http404
return ct | python | def get_content_type(ct_name):
"""
A helper function that returns ContentType object based on its slugified verbose_name_plural.
Results of this function is cached to improve performance.
:Parameters:
- `ct_name`: Slugified verbose_name_plural of the target model.
:Exceptions:
- `Http404`: if no matching ContentType is found
"""
try:
ct = CONTENT_TYPE_MAPPING[ct_name]
except KeyError:
for model in models.get_models():
if ct_name == slugify(model._meta.verbose_name_plural):
ct = ContentType.objects.get_for_model(model)
CONTENT_TYPE_MAPPING[ct_name] = ct
break
else:
raise Http404
return ct | A helper function that returns ContentType object based on its slugified verbose_name_plural.
Results of this function is cached to improve performance.
:Parameters:
- `ct_name`: Slugified verbose_name_plural of the target model.
:Exceptions:
- `Http404`: if no matching ContentType is found | https://github.com/ella/ella/blob/4a1414991f649dc21c4b777dc6b41a922a13faa7/ella/core/views.py#L423-L445 |
ella/ella | ella/core/views.py | get_templates | def get_templates(name, slug=None, category=None, app_label=None, model_label=None):
"""
Returns templates in following format and order:
* ``'page/category/%s/content_type/%s.%s/%s/%s' % (<CATEGORY_PART>, app_label, model_label, slug, name)``
* ``'page/category/%s/content_type/%s.%s/%s' % (<CATEGORY_PART>, app_label, model_label, name)``
* ``'page/category/%s/%s' % (<CATEGORY_PART>, name)``
* ``'page/content_type/%s.%s/%s' % (app_label, model_label, name)``
* ``'page/%s' % name``
Where ``<CATEGORY_PART>`` is derived from ``path`` attribute by these rules:
* When **no** parent exists (this is therfore root category) ``<CATEGORY_PART> = path``
* When exactly **one** parent exists: ``<CATEGORY_PART> = path``
* When multiple parent exist (category nestedN is deep in the tree)::
<CATEGORY_PART> = (
'nested1/nested2/../nestedN/',
'nested1/nested2/../nestedN-1/',
...
'nested1'
)
Examples. Three categories exist having slugs **ROOT**, **NESTED1**,
**NESTED2** where **NESTED2**'s parent is **NESTED1**.::
ROOT
\
NESTED1
\
NESTED2
* For **ROOT**, ``<CATEGORY_PART>`` is only one - "ROOT".
* For **NESTED1**, ``<CATEGORY_PART>`` is only one - "NESTED1".
* For **NESTED2**, ``<CATEGORY_PART>`` has two elements: "NESTED1/NESTED2" and "NESTED1".
"""
def category_templates(category, incomplete_template, params):
paths = []
parts = category.path.split('/')
for i in reversed(range(1, len(parts) + 1)):
params.update({'pth': '/'.join(parts[:i])})
paths.append(incomplete_template % params)
return paths
FULL = 'page/category/%(pth)s/content_type/%(app_label)s.%(model_label)s/%(slug)s/%(name)s'
FULL_NO_SLUG = 'page/category/%(pth)s/content_type/%(app_label)s.%(model_label)s/%(name)s'
BY_CATEGORY = 'page/category/%(pth)s/%(name)s'
BY_CONTENT_TYPE = 'page/content_type/%(app_label)s.%(model_label)s/%(name)s'
templates = []
params = {'name': name}
if app_label and model_label:
params.update({'app_label': app_label, 'model_label': model_label})
if slug:
params.update({'slug': slug})
if category:
if app_label and model_label:
if slug:
templates += category_templates(category, FULL, params)
templates += category_templates(category, FULL_NO_SLUG, params)
templates += category_templates(category, BY_CATEGORY, params)
if app_label and model_label:
templates.append(BY_CONTENT_TYPE % params)
templates.append('page/%(name)s' % params)
return templates | python | def get_templates(name, slug=None, category=None, app_label=None, model_label=None):
"""
Returns templates in following format and order:
* ``'page/category/%s/content_type/%s.%s/%s/%s' % (<CATEGORY_PART>, app_label, model_label, slug, name)``
* ``'page/category/%s/content_type/%s.%s/%s' % (<CATEGORY_PART>, app_label, model_label, name)``
* ``'page/category/%s/%s' % (<CATEGORY_PART>, name)``
* ``'page/content_type/%s.%s/%s' % (app_label, model_label, name)``
* ``'page/%s' % name``
Where ``<CATEGORY_PART>`` is derived from ``path`` attribute by these rules:
* When **no** parent exists (this is therfore root category) ``<CATEGORY_PART> = path``
* When exactly **one** parent exists: ``<CATEGORY_PART> = path``
* When multiple parent exist (category nestedN is deep in the tree)::
<CATEGORY_PART> = (
'nested1/nested2/../nestedN/',
'nested1/nested2/../nestedN-1/',
...
'nested1'
)
Examples. Three categories exist having slugs **ROOT**, **NESTED1**,
**NESTED2** where **NESTED2**'s parent is **NESTED1**.::
ROOT
\
NESTED1
\
NESTED2
* For **ROOT**, ``<CATEGORY_PART>`` is only one - "ROOT".
* For **NESTED1**, ``<CATEGORY_PART>`` is only one - "NESTED1".
* For **NESTED2**, ``<CATEGORY_PART>`` has two elements: "NESTED1/NESTED2" and "NESTED1".
"""
def category_templates(category, incomplete_template, params):
paths = []
parts = category.path.split('/')
for i in reversed(range(1, len(parts) + 1)):
params.update({'pth': '/'.join(parts[:i])})
paths.append(incomplete_template % params)
return paths
FULL = 'page/category/%(pth)s/content_type/%(app_label)s.%(model_label)s/%(slug)s/%(name)s'
FULL_NO_SLUG = 'page/category/%(pth)s/content_type/%(app_label)s.%(model_label)s/%(name)s'
BY_CATEGORY = 'page/category/%(pth)s/%(name)s'
BY_CONTENT_TYPE = 'page/content_type/%(app_label)s.%(model_label)s/%(name)s'
templates = []
params = {'name': name}
if app_label and model_label:
params.update({'app_label': app_label, 'model_label': model_label})
if slug:
params.update({'slug': slug})
if category:
if app_label and model_label:
if slug:
templates += category_templates(category, FULL, params)
templates += category_templates(category, FULL_NO_SLUG, params)
templates += category_templates(category, BY_CATEGORY, params)
if app_label and model_label:
templates.append(BY_CONTENT_TYPE % params)
templates.append('page/%(name)s' % params)
return templates | Returns templates in following format and order:
* ``'page/category/%s/content_type/%s.%s/%s/%s' % (<CATEGORY_PART>, app_label, model_label, slug, name)``
* ``'page/category/%s/content_type/%s.%s/%s' % (<CATEGORY_PART>, app_label, model_label, name)``
* ``'page/category/%s/%s' % (<CATEGORY_PART>, name)``
* ``'page/content_type/%s.%s/%s' % (app_label, model_label, name)``
* ``'page/%s' % name``
Where ``<CATEGORY_PART>`` is derived from ``path`` attribute by these rules:
* When **no** parent exists (this is therfore root category) ``<CATEGORY_PART> = path``
* When exactly **one** parent exists: ``<CATEGORY_PART> = path``
* When multiple parent exist (category nestedN is deep in the tree)::
<CATEGORY_PART> = (
'nested1/nested2/../nestedN/',
'nested1/nested2/../nestedN-1/',
...
'nested1'
)
Examples. Three categories exist having slugs **ROOT**, **NESTED1**,
**NESTED2** where **NESTED2**'s parent is **NESTED1**.::
ROOT
\
NESTED1
\
NESTED2
* For **ROOT**, ``<CATEGORY_PART>`` is only one - "ROOT".
* For **NESTED1**, ``<CATEGORY_PART>`` is only one - "NESTED1".
* For **NESTED2**, ``<CATEGORY_PART>`` has two elements: "NESTED1/NESTED2" and "NESTED1". | https://github.com/ella/ella/blob/4a1414991f649dc21c4b777dc6b41a922a13faa7/ella/core/views.py#L449-L518 |
ella/ella | ella/core/views.py | get_templates_from_publishable | def get_templates_from_publishable(name, publishable):
"""
Returns the same template list as `get_templates` but gets values from `Publishable` instance.
"""
slug = publishable.slug
category = publishable.category
app_label = publishable.content_type.app_label
model_label = publishable.content_type.model
return get_templates(name, slug, category, app_label, model_label) | python | def get_templates_from_publishable(name, publishable):
"""
Returns the same template list as `get_templates` but gets values from `Publishable` instance.
"""
slug = publishable.slug
category = publishable.category
app_label = publishable.content_type.app_label
model_label = publishable.content_type.model
return get_templates(name, slug, category, app_label, model_label) | Returns the same template list as `get_templates` but gets values from `Publishable` instance. | https://github.com/ella/ella/blob/4a1414991f649dc21c4b777dc6b41a922a13faa7/ella/core/views.py#L521-L529 |
ella/ella | ella/core/views.py | export | def export(request, count, name='', content_type=None):
"""
Export banners.
:Parameters:
- `count`: number of objects to pass into the template
- `name`: name of the template ( page/export/banner.html is default )
- `models`: list of Model classes to include
"""
t_list = []
if name:
t_list.append('page/export/%s.html' % name)
t_list.append('page/export/banner.html')
try:
cat = Category.objects.get_by_tree_path('')
except Category.DoesNotExist:
raise Http404()
listing = Listing.objects.get_listing(count=count, category=cat)
return render(
request,
t_list,
{ 'category' : cat, 'listing' : listing },
content_type=content_type
) | python | def export(request, count, name='', content_type=None):
"""
Export banners.
:Parameters:
- `count`: number of objects to pass into the template
- `name`: name of the template ( page/export/banner.html is default )
- `models`: list of Model classes to include
"""
t_list = []
if name:
t_list.append('page/export/%s.html' % name)
t_list.append('page/export/banner.html')
try:
cat = Category.objects.get_by_tree_path('')
except Category.DoesNotExist:
raise Http404()
listing = Listing.objects.get_listing(count=count, category=cat)
return render(
request,
t_list,
{ 'category' : cat, 'listing' : listing },
content_type=content_type
) | Export banners.
:Parameters:
- `count`: number of objects to pass into the template
- `name`: name of the template ( page/export/banner.html is default )
- `models`: list of Model classes to include | https://github.com/ella/ella/blob/4a1414991f649dc21c4b777dc6b41a922a13faa7/ella/core/views.py#L538-L562 |
ella/ella | ella/core/views.py | EllaCoreView.get_templates | def get_templates(self, context, template_name=None):
" Extract parameters for `get_templates` from the context. "
if not template_name:
template_name = self.template_name
kw = {}
if 'object' in context:
o = context['object']
kw['slug'] = o.slug
if context.get('content_type', False):
ct = context['content_type']
kw['app_label'] = ct.app_label
kw['model_label'] = ct.model
return get_templates(template_name, category=context['category'], **kw) | python | def get_templates(self, context, template_name=None):
" Extract parameters for `get_templates` from the context. "
if not template_name:
template_name = self.template_name
kw = {}
if 'object' in context:
o = context['object']
kw['slug'] = o.slug
if context.get('content_type', False):
ct = context['content_type']
kw['app_label'] = ct.app_label
kw['model_label'] = ct.model
return get_templates(template_name, category=context['category'], **kw) | Extract parameters for `get_templates` from the context. | https://github.com/ella/ella/blob/4a1414991f649dc21c4b777dc6b41a922a13faa7/ella/core/views.py#L82-L97 |
ella/ella | ella/core/views.py | ListContentType._archive_entry_year | def _archive_entry_year(self, category):
" Return ARCHIVE_ENTRY_YEAR from settings (if exists) or year of the newest object in category "
year = getattr(settings, 'ARCHIVE_ENTRY_YEAR', None)
if not year:
n = now()
try:
year = Listing.objects.filter(
category__site__id=settings.SITE_ID,
category__tree_path__startswith=category.tree_path,
publish_from__lte=n
).values('publish_from')[0]['publish_from'].year
except:
year = n.year
return year | python | def _archive_entry_year(self, category):
" Return ARCHIVE_ENTRY_YEAR from settings (if exists) or year of the newest object in category "
year = getattr(settings, 'ARCHIVE_ENTRY_YEAR', None)
if not year:
n = now()
try:
year = Listing.objects.filter(
category__site__id=settings.SITE_ID,
category__tree_path__startswith=category.tree_path,
publish_from__lte=n
).values('publish_from')[0]['publish_from'].year
except:
year = n.year
return year | Return ARCHIVE_ENTRY_YEAR from settings (if exists) or year of the newest object in category | https://github.com/ella/ella/blob/4a1414991f649dc21c4b777dc6b41a922a13faa7/ella/core/views.py#L321-L334 |
ella/ella | ella/photos/models.py | Photo.save | def save(self, **kwargs):
"""Overrides models.Model.save.
- Generates slug.
- Saves image file.
"""
if not self.width or not self.height:
self.width, self.height = self.image.width, self.image.height
# prefill the slug with the ID, it requires double save
if not self.id:
img = self.image
# store dummy values first...
w, h = self.width, self.height
self.image = ''
self.width, self.height = w, h
self.slug = ''
super(Photo, self).save(force_insert=True)
# ... so that we can generate the slug
self.slug = str(self.id) + '-' + slugify(self.title)
# truncate slug in order to fit in an ImageField and/or paths in Redirects
self.slug = self.slug[:64]
# .. tha will be used in the image's upload_to function
self.image = img
# and the image will be saved properly
super(Photo, self).save(force_update=True)
else:
try:
old = Photo.objects.get(pk=self.pk)
force_update = True
# delete formatedphotos if new image was uploaded
if old.image != self.image:
for f_photo in self.formatedphoto_set.all():
f_photo.delete()
except Photo.DoesNotExist:
# somebody is just trying to create new model with given PK
force_update = False
super(Photo, self).save(force_update=force_update) | python | def save(self, **kwargs):
"""Overrides models.Model.save.
- Generates slug.
- Saves image file.
"""
if not self.width or not self.height:
self.width, self.height = self.image.width, self.image.height
# prefill the slug with the ID, it requires double save
if not self.id:
img = self.image
# store dummy values first...
w, h = self.width, self.height
self.image = ''
self.width, self.height = w, h
self.slug = ''
super(Photo, self).save(force_insert=True)
# ... so that we can generate the slug
self.slug = str(self.id) + '-' + slugify(self.title)
# truncate slug in order to fit in an ImageField and/or paths in Redirects
self.slug = self.slug[:64]
# .. tha will be used in the image's upload_to function
self.image = img
# and the image will be saved properly
super(Photo, self).save(force_update=True)
else:
try:
old = Photo.objects.get(pk=self.pk)
force_update = True
# delete formatedphotos if new image was uploaded
if old.image != self.image:
for f_photo in self.formatedphoto_set.all():
f_photo.delete()
except Photo.DoesNotExist:
# somebody is just trying to create new model with given PK
force_update = False
super(Photo, self).save(force_update=force_update) | Overrides models.Model.save.
- Generates slug.
- Saves image file. | https://github.com/ella/ella/blob/4a1414991f649dc21c4b777dc6b41a922a13faa7/ella/photos/models.py#L110-L152 |
ella/ella | ella/photos/models.py | Format.get_blank_img | def get_blank_img(self):
"""
Return fake ``FormatedPhoto`` object to be used in templates when an error
occurs in image generation.
"""
if photos_settings.DEBUG:
return self.get_placeholder_img()
out = {
'blank': True,
'width': self.max_width,
'height': self.max_height,
'url': photos_settings.EMPTY_IMAGE_SITE_PREFIX + 'img/empty/%s.png' % (self.name),
}
return out | python | def get_blank_img(self):
"""
Return fake ``FormatedPhoto`` object to be used in templates when an error
occurs in image generation.
"""
if photos_settings.DEBUG:
return self.get_placeholder_img()
out = {
'blank': True,
'width': self.max_width,
'height': self.max_height,
'url': photos_settings.EMPTY_IMAGE_SITE_PREFIX + 'img/empty/%s.png' % (self.name),
}
return out | Return fake ``FormatedPhoto`` object to be used in templates when an error
occurs in image generation. | https://github.com/ella/ella/blob/4a1414991f649dc21c4b777dc6b41a922a13faa7/ella/photos/models.py#L216-L230 |
ella/ella | ella/photos/models.py | Format.get_placeholder_img | def get_placeholder_img(self):
"""
Returns fake ``FormatedPhoto`` object grabbed from image placeholder
generator service for the purpose of debugging when images
are not available but we still want to see something.
"""
pars = {
'width': self.max_width,
'height': self.max_height
}
out = {
'placeholder': True,
'width': self.max_width,
'height': self.max_height,
'url': photos_settings.DEBUG_PLACEHOLDER_PROVIDER_TEMPLATE % pars
}
return out | python | def get_placeholder_img(self):
"""
Returns fake ``FormatedPhoto`` object grabbed from image placeholder
generator service for the purpose of debugging when images
are not available but we still want to see something.
"""
pars = {
'width': self.max_width,
'height': self.max_height
}
out = {
'placeholder': True,
'width': self.max_width,
'height': self.max_height,
'url': photos_settings.DEBUG_PLACEHOLDER_PROVIDER_TEMPLATE % pars
}
return out | Returns fake ``FormatedPhoto`` object grabbed from image placeholder
generator service for the purpose of debugging when images
are not available but we still want to see something. | https://github.com/ella/ella/blob/4a1414991f649dc21c4b777dc6b41a922a13faa7/ella/photos/models.py#L232-L248 |
ella/ella | ella/photos/models.py | Format.save | def save(self, **kwargs):
"""Overrides models.Model.save.
- Delete formatted photos if format save and not now created
(because of possible changes)
"""
if self.id:
for f_photo in self.formatedphoto_set.all():
f_photo.delete()
super(Format, self).save(**kwargs) | python | def save(self, **kwargs):
"""Overrides models.Model.save.
- Delete formatted photos if format save and not now created
(because of possible changes)
"""
if self.id:
for f_photo in self.formatedphoto_set.all():
f_photo.delete()
super(Format, self).save(**kwargs) | Overrides models.Model.save.
- Delete formatted photos if format save and not now created
(because of possible changes) | https://github.com/ella/ella/blob/4a1414991f649dc21c4b777dc6b41a922a13faa7/ella/photos/models.py#L254-L265 |
ella/ella | ella/photos/models.py | FormatedPhoto.generate | def generate(self, save=True):
"""
Generates photo file in current format.
If ``save`` is ``True``, file is saved too.
"""
stretched_photo, crop_box = self._generate_img()
# set crop_box to (0,0,0,0) if photo not cropped
if not crop_box:
crop_box = 0, 0, 0, 0
self.crop_left, self.crop_top, right, bottom = crop_box
self.crop_width = right - self.crop_left
self.crop_height = bottom - self.crop_top
self.width, self.height = stretched_photo.size
f = StringIO()
imgf = (self.photo._get_image().format or
Image.EXTENSION[path.splitext(self.photo.image.name)[1]])
stretched_photo.save(f, format=imgf, quality=self.format.resample_quality)
f.seek(0)
self.image.save(self.file(), ContentFile(f.read()), save) | python | def generate(self, save=True):
"""
Generates photo file in current format.
If ``save`` is ``True``, file is saved too.
"""
stretched_photo, crop_box = self._generate_img()
# set crop_box to (0,0,0,0) if photo not cropped
if not crop_box:
crop_box = 0, 0, 0, 0
self.crop_left, self.crop_top, right, bottom = crop_box
self.crop_width = right - self.crop_left
self.crop_height = bottom - self.crop_top
self.width, self.height = stretched_photo.size
f = StringIO()
imgf = (self.photo._get_image().format or
Image.EXTENSION[path.splitext(self.photo.image.name)[1]])
stretched_photo.save(f, format=imgf, quality=self.format.resample_quality)
f.seek(0)
self.image.save(self.file(), ContentFile(f.read()), save) | Generates photo file in current format.
If ``save`` is ``True``, file is saved too. | https://github.com/ella/ella/blob/4a1414991f649dc21c4b777dc6b41a922a13faa7/ella/photos/models.py#L375-L400 |
ella/ella | ella/photos/models.py | FormatedPhoto.save | def save(self, **kwargs):
"""Overrides models.Model.save
- Removes old file from the FS
- Generates new file.
"""
self.remove_file()
if not self.image:
self.generate(save=False)
else:
self.image.name = self.file()
super(FormatedPhoto, self).save(**kwargs) | python | def save(self, **kwargs):
"""Overrides models.Model.save
- Removes old file from the FS
- Generates new file.
"""
self.remove_file()
if not self.image:
self.generate(save=False)
else:
self.image.name = self.file()
super(FormatedPhoto, self).save(**kwargs) | Overrides models.Model.save
- Removes old file from the FS
- Generates new file. | https://github.com/ella/ella/blob/4a1414991f649dc21c4b777dc6b41a922a13faa7/ella/photos/models.py#L402-L413 |
ella/ella | ella/photos/models.py | FormatedPhoto.file | def file(self):
""" Method returns formated photo path - derived from format.id and source Photo filename """
if photos_settings.FORMATED_PHOTO_FILENAME is not None:
return photos_settings.FORMATED_PHOTO_FILENAME(self)
source_file = path.split(self.photo.image.name)
return path.join(source_file[0], str(self.format.id) + '-' + source_file[1]) | python | def file(self):
""" Method returns formated photo path - derived from format.id and source Photo filename """
if photos_settings.FORMATED_PHOTO_FILENAME is not None:
return photos_settings.FORMATED_PHOTO_FILENAME(self)
source_file = path.split(self.photo.image.name)
return path.join(source_file[0], str(self.format.id) + '-' + source_file[1]) | Method returns formated photo path - derived from format.id and source Photo filename | https://github.com/ella/ella/blob/4a1414991f649dc21c4b777dc6b41a922a13faa7/ella/photos/models.py#L427-L432 |
ella/ella | ella/positions/templatetags/positions.py | _get_category_from_pars_var | def _get_category_from_pars_var(template_var, context):
'''
get category from template variable or from tree_path
'''
cat = template_var.resolve(context)
if isinstance(cat, basestring):
cat = Category.objects.get_by_tree_path(cat)
return cat | python | def _get_category_from_pars_var(template_var, context):
'''
get category from template variable or from tree_path
'''
cat = template_var.resolve(context)
if isinstance(cat, basestring):
cat = Category.objects.get_by_tree_path(cat)
return cat | get category from template variable or from tree_path | https://github.com/ella/ella/blob/4a1414991f649dc21c4b777dc6b41a922a13faa7/ella/positions/templatetags/positions.py#L11-L18 |
ella/ella | ella/positions/templatetags/positions.py | position | def position(parser, token):
"""
Render a given position for category.
If some position is not defined for first category, position from its parent
category is used unless nofallback is specified.
Syntax::
{% position POSITION_NAME for CATEGORY [nofallback] %}{% endposition %}
{% position POSITION_NAME for CATEGORY using BOX_TYPE [nofallback] %}{% endposition %}
Example usage::
{% position top_left for category %}{% endposition %}
"""
bits = token.split_contents()
nodelist = parser.parse(('end' + bits[0],))
parser.delete_first_token()
return _parse_position_tag(bits, nodelist) | python | def position(parser, token):
"""
Render a given position for category.
If some position is not defined for first category, position from its parent
category is used unless nofallback is specified.
Syntax::
{% position POSITION_NAME for CATEGORY [nofallback] %}{% endposition %}
{% position POSITION_NAME for CATEGORY using BOX_TYPE [nofallback] %}{% endposition %}
Example usage::
{% position top_left for category %}{% endposition %}
"""
bits = token.split_contents()
nodelist = parser.parse(('end' + bits[0],))
parser.delete_first_token()
return _parse_position_tag(bits, nodelist) | Render a given position for category.
If some position is not defined for first category, position from its parent
category is used unless nofallback is specified.
Syntax::
{% position POSITION_NAME for CATEGORY [nofallback] %}{% endposition %}
{% position POSITION_NAME for CATEGORY using BOX_TYPE [nofallback] %}{% endposition %}
Example usage::
{% position top_left for category %}{% endposition %} | https://github.com/ella/ella/blob/4a1414991f649dc21c4b777dc6b41a922a13faa7/ella/positions/templatetags/positions.py#L22-L40 |
ella/ella | ella/positions/templatetags/positions.py | ifposition | def ifposition(parser, token):
"""
Syntax::
{% ifposition POSITION_NAME ... for CATEGORY [nofallback] %}
{% else %}
{% endifposition %}
"""
bits = list(token.split_contents())
end_tag = 'end' + bits[0]
nofallback = False
if bits[-1] == 'nofallback':
nofallback = True
bits.pop()
if len(bits) >= 4 and bits[-2] == 'for':
category = template.Variable(bits.pop())
pos_names = bits[1:-1]
else:
raise TemplateSyntaxError('Invalid syntax: {% ifposition POSITION_NAME ... for CATEGORY [nofallback] %}')
nodelist_true = parser.parse(('else', end_tag))
token = parser.next_token()
if token.contents == 'else':
nodelist_false = parser.parse((end_tag,))
parser.delete_first_token()
else:
nodelist_false = template.NodeList()
return IfPositionNode(category, pos_names, nofallback, nodelist_true, nodelist_false) | python | def ifposition(parser, token):
"""
Syntax::
{% ifposition POSITION_NAME ... for CATEGORY [nofallback] %}
{% else %}
{% endifposition %}
"""
bits = list(token.split_contents())
end_tag = 'end' + bits[0]
nofallback = False
if bits[-1] == 'nofallback':
nofallback = True
bits.pop()
if len(bits) >= 4 and bits[-2] == 'for':
category = template.Variable(bits.pop())
pos_names = bits[1:-1]
else:
raise TemplateSyntaxError('Invalid syntax: {% ifposition POSITION_NAME ... for CATEGORY [nofallback] %}')
nodelist_true = parser.parse(('else', end_tag))
token = parser.next_token()
if token.contents == 'else':
nodelist_false = parser.parse((end_tag,))
parser.delete_first_token()
else:
nodelist_false = template.NodeList()
return IfPositionNode(category, pos_names, nofallback, nodelist_true, nodelist_false) | Syntax::
{% ifposition POSITION_NAME ... for CATEGORY [nofallback] %}
{% else %}
{% endifposition %} | https://github.com/ella/ella/blob/4a1414991f649dc21c4b777dc6b41a922a13faa7/ella/positions/templatetags/positions.py#L77-L109 |
ssalentin/plip | plip/modules/detection.py | filter_contacts | def filter_contacts(pairings):
"""Filter interactions by two criteria:
1. No interactions between the same residue (important for intra mode).
2. No duplicate interactions (A with B and B with A, also important for intra mode)."""
if not config.INTRA:
return pairings
filtered1_pairings = [p for p in pairings if (p.resnr, p.reschain) != (p.resnr_l, p.reschain_l)]
already_considered = []
filtered2_pairings = []
for contact in filtered1_pairings:
try:
dist = 'D{}'.format(round(contact.distance, 2))
except AttributeError:
try:
dist = 'D{}'.format(round(contact.distance_ah, 2))
except AttributeError:
dist = 'D{}'.format(round(contact.distance_aw, 2))
res1, res2 = ''.join([str(contact.resnr), contact.reschain]), ''.join(
[str(contact.resnr_l), contact.reschain_l])
data = {res1, res2, dist}
if data not in already_considered:
filtered2_pairings.append(contact)
already_considered.append(data)
return filtered2_pairings | python | def filter_contacts(pairings):
"""Filter interactions by two criteria:
1. No interactions between the same residue (important for intra mode).
2. No duplicate interactions (A with B and B with A, also important for intra mode)."""
if not config.INTRA:
return pairings
filtered1_pairings = [p for p in pairings if (p.resnr, p.reschain) != (p.resnr_l, p.reschain_l)]
already_considered = []
filtered2_pairings = []
for contact in filtered1_pairings:
try:
dist = 'D{}'.format(round(contact.distance, 2))
except AttributeError:
try:
dist = 'D{}'.format(round(contact.distance_ah, 2))
except AttributeError:
dist = 'D{}'.format(round(contact.distance_aw, 2))
res1, res2 = ''.join([str(contact.resnr), contact.reschain]), ''.join(
[str(contact.resnr_l), contact.reschain_l])
data = {res1, res2, dist}
if data not in already_considered:
filtered2_pairings.append(contact)
already_considered.append(data)
return filtered2_pairings | Filter interactions by two criteria:
1. No interactions between the same residue (important for intra mode).
2. No duplicate interactions (A with B and B with A, also important for intra mode). | https://github.com/ssalentin/plip/blob/906c8d36463689779b403f6c2c9ed06174acaf9a/plip/modules/detection.py#L22-L45 |
ssalentin/plip | plip/modules/detection.py | hydrophobic_interactions | def hydrophobic_interactions(atom_set_a, atom_set_b):
"""Detection of hydrophobic pliprofiler between atom_set_a (binding site) and atom_set_b (ligand).
Definition: All pairs of qualified carbon atoms within a distance of HYDROPH_DIST_MAX
"""
data = namedtuple('hydroph_interaction', 'bsatom bsatom_orig_idx ligatom ligatom_orig_idx '
'distance restype resnr reschain restype_l, resnr_l, reschain_l')
pairings = []
for a, b in itertools.product(atom_set_a, atom_set_b):
if a.orig_idx == b.orig_idx:
continue
e = euclidean3d(a.atom.coords, b.atom.coords)
if not config.MIN_DIST < e < config.HYDROPH_DIST_MAX:
continue
restype, resnr, reschain = whichrestype(a.atom), whichresnumber(a.atom), whichchain(a.atom)
restype_l, resnr_l, reschain_l = whichrestype(b.orig_atom), whichresnumber(b.orig_atom), whichchain(b.orig_atom)
contact = data(bsatom=a.atom, bsatom_orig_idx=a.orig_idx, ligatom=b.atom, ligatom_orig_idx=b.orig_idx,
distance=e, restype=restype, resnr=resnr,
reschain=reschain, restype_l=restype_l,
resnr_l=resnr_l, reschain_l=reschain_l)
pairings.append(contact)
return filter_contacts(pairings) | python | def hydrophobic_interactions(atom_set_a, atom_set_b):
"""Detection of hydrophobic pliprofiler between atom_set_a (binding site) and atom_set_b (ligand).
Definition: All pairs of qualified carbon atoms within a distance of HYDROPH_DIST_MAX
"""
data = namedtuple('hydroph_interaction', 'bsatom bsatom_orig_idx ligatom ligatom_orig_idx '
'distance restype resnr reschain restype_l, resnr_l, reschain_l')
pairings = []
for a, b in itertools.product(atom_set_a, atom_set_b):
if a.orig_idx == b.orig_idx:
continue
e = euclidean3d(a.atom.coords, b.atom.coords)
if not config.MIN_DIST < e < config.HYDROPH_DIST_MAX:
continue
restype, resnr, reschain = whichrestype(a.atom), whichresnumber(a.atom), whichchain(a.atom)
restype_l, resnr_l, reschain_l = whichrestype(b.orig_atom), whichresnumber(b.orig_atom), whichchain(b.orig_atom)
contact = data(bsatom=a.atom, bsatom_orig_idx=a.orig_idx, ligatom=b.atom, ligatom_orig_idx=b.orig_idx,
distance=e, restype=restype, resnr=resnr,
reschain=reschain, restype_l=restype_l,
resnr_l=resnr_l, reschain_l=reschain_l)
pairings.append(contact)
return filter_contacts(pairings) | Detection of hydrophobic pliprofiler between atom_set_a (binding site) and atom_set_b (ligand).
Definition: All pairs of qualified carbon atoms within a distance of HYDROPH_DIST_MAX | https://github.com/ssalentin/plip/blob/906c8d36463689779b403f6c2c9ed06174acaf9a/plip/modules/detection.py#L52-L72 |
ssalentin/plip | plip/modules/detection.py | hbonds | def hbonds(acceptors, donor_pairs, protisdon, typ):
"""Detection of hydrogen bonds between sets of acceptors and donor pairs.
Definition: All pairs of hydrogen bond acceptor and donors with
donor hydrogens and acceptor showing a distance within HBOND DIST MIN and HBOND DIST MAX
and donor angles above HBOND_DON_ANGLE_MIN
"""
data = namedtuple('hbond', 'a a_orig_idx d d_orig_idx h distance_ah distance_ad angle type protisdon resnr '
'restype reschain resnr_l restype_l reschain_l sidechain atype dtype')
pairings = []
for acc, don in itertools.product(acceptors, donor_pairs):
if not typ == 'strong':
continue
# Regular (strong) hydrogen bonds
dist_ah = euclidean3d(acc.a.coords, don.h.coords)
dist_ad = euclidean3d(acc.a.coords, don.d.coords)
if not config.MIN_DIST < dist_ad < config.HBOND_DIST_MAX:
continue
vec1, vec2 = vector(don.h.coords, don.d.coords), vector(don.h.coords, acc.a.coords)
v = vecangle(vec1, vec2)
if not v > config.HBOND_DON_ANGLE_MIN:
continue
protatom = don.d.OBAtom if protisdon else acc.a.OBAtom
ligatom = don.d.OBAtom if not protisdon else acc.a.OBAtom
is_sidechain_hbond = protatom.GetResidue().GetAtomProperty(protatom, 8) # Check if sidechain atom
resnr = whichresnumber(don.d) if protisdon else whichresnumber(acc.a)
resnr_l = whichresnumber(acc.a_orig_atom) if protisdon else whichresnumber(don.d_orig_atom)
restype = whichrestype(don.d) if protisdon else whichrestype(acc.a)
restype_l = whichrestype(acc.a_orig_atom) if protisdon else whichrestype(don.d_orig_atom)
reschain = whichchain(don.d) if protisdon else whichchain(acc.a)
rechain_l = whichchain(acc.a_orig_atom) if protisdon else whichchain(don.d_orig_atom)
# Next line prevents H-Bonds within amino acids in intermolecular interactions
if config.INTRA is not None and whichresnumber(don.d) == whichresnumber(acc.a):
continue
# Next line prevents backbone-backbone H-Bonds
if config.INTRA is not None and protatom.GetResidue().GetAtomProperty(protatom, 8) and ligatom.GetResidue().GetAtomProperty(ligatom, 8):
continue
contact = data(a=acc.a, a_orig_idx=acc.a_orig_idx, d=don.d, d_orig_idx=don.d_orig_idx, h=don.h,
distance_ah=dist_ah, distance_ad=dist_ad, angle=v, type=typ, protisdon=protisdon,
resnr=resnr, restype=restype, reschain=reschain, resnr_l=resnr_l,
restype_l=restype_l, reschain_l=rechain_l, sidechain=is_sidechain_hbond,
atype=acc.a.type, dtype=don.d.type)
pairings.append(contact)
return filter_contacts(pairings) | python | def hbonds(acceptors, donor_pairs, protisdon, typ):
"""Detection of hydrogen bonds between sets of acceptors and donor pairs.
Definition: All pairs of hydrogen bond acceptor and donors with
donor hydrogens and acceptor showing a distance within HBOND DIST MIN and HBOND DIST MAX
and donor angles above HBOND_DON_ANGLE_MIN
"""
data = namedtuple('hbond', 'a a_orig_idx d d_orig_idx h distance_ah distance_ad angle type protisdon resnr '
'restype reschain resnr_l restype_l reschain_l sidechain atype dtype')
pairings = []
for acc, don in itertools.product(acceptors, donor_pairs):
if not typ == 'strong':
continue
# Regular (strong) hydrogen bonds
dist_ah = euclidean3d(acc.a.coords, don.h.coords)
dist_ad = euclidean3d(acc.a.coords, don.d.coords)
if not config.MIN_DIST < dist_ad < config.HBOND_DIST_MAX:
continue
vec1, vec2 = vector(don.h.coords, don.d.coords), vector(don.h.coords, acc.a.coords)
v = vecangle(vec1, vec2)
if not v > config.HBOND_DON_ANGLE_MIN:
continue
protatom = don.d.OBAtom if protisdon else acc.a.OBAtom
ligatom = don.d.OBAtom if not protisdon else acc.a.OBAtom
is_sidechain_hbond = protatom.GetResidue().GetAtomProperty(protatom, 8) # Check if sidechain atom
resnr = whichresnumber(don.d) if protisdon else whichresnumber(acc.a)
resnr_l = whichresnumber(acc.a_orig_atom) if protisdon else whichresnumber(don.d_orig_atom)
restype = whichrestype(don.d) if protisdon else whichrestype(acc.a)
restype_l = whichrestype(acc.a_orig_atom) if protisdon else whichrestype(don.d_orig_atom)
reschain = whichchain(don.d) if protisdon else whichchain(acc.a)
rechain_l = whichchain(acc.a_orig_atom) if protisdon else whichchain(don.d_orig_atom)
# Next line prevents H-Bonds within amino acids in intermolecular interactions
if config.INTRA is not None and whichresnumber(don.d) == whichresnumber(acc.a):
continue
# Next line prevents backbone-backbone H-Bonds
if config.INTRA is not None and protatom.GetResidue().GetAtomProperty(protatom, 8) and ligatom.GetResidue().GetAtomProperty(ligatom, 8):
continue
contact = data(a=acc.a, a_orig_idx=acc.a_orig_idx, d=don.d, d_orig_idx=don.d_orig_idx, h=don.h,
distance_ah=dist_ah, distance_ad=dist_ad, angle=v, type=typ, protisdon=protisdon,
resnr=resnr, restype=restype, reschain=reschain, resnr_l=resnr_l,
restype_l=restype_l, reschain_l=rechain_l, sidechain=is_sidechain_hbond,
atype=acc.a.type, dtype=don.d.type)
pairings.append(contact)
return filter_contacts(pairings) | Detection of hydrogen bonds between sets of acceptors and donor pairs.
Definition: All pairs of hydrogen bond acceptor and donors with
donor hydrogens and acceptor showing a distance within HBOND DIST MIN and HBOND DIST MAX
and donor angles above HBOND_DON_ANGLE_MIN | https://github.com/ssalentin/plip/blob/906c8d36463689779b403f6c2c9ed06174acaf9a/plip/modules/detection.py#L75-L117 |
ssalentin/plip | plip/modules/detection.py | pistacking | def pistacking(rings_bs, rings_lig):
"""Return all pi-stackings between the given aromatic ring systems in receptor and ligand."""
data = namedtuple(
'pistack', 'proteinring ligandring distance angle offset type restype resnr reschain restype_l resnr_l reschain_l')
pairings = []
for r, l in itertools.product(rings_bs, rings_lig):
# DISTANCE AND RING ANGLE CALCULATION
d = euclidean3d(r.center, l.center)
b = vecangle(r.normal, l.normal)
a = min(b, 180 - b if not 180 - b < 0 else b) # Smallest of two angles, depending on direction of normal
# RING CENTER OFFSET CALCULATION (project each ring center into the other ring)
proj1 = projection(l.normal, l.center, r.center)
proj2 = projection(r.normal, r.center, l.center)
offset = min(euclidean3d(proj1, l.center), euclidean3d(proj2, r.center))
# RECEPTOR DATA
resnr, restype, reschain = whichresnumber(r.atoms[0]), whichrestype(r.atoms[0]), whichchain(r.atoms[0])
resnr_l, restype_l, reschain_l = whichresnumber(l.orig_atoms[0]), whichrestype(
l.orig_atoms[0]), whichchain(l.orig_atoms[0])
# SELECTION BY DISTANCE, ANGLE AND OFFSET
passed = False
if not config.MIN_DIST < d < config.PISTACK_DIST_MAX:
continue
if 0 < a < config.PISTACK_ANG_DEV and offset < config.PISTACK_OFFSET_MAX:
ptype = 'P'
passed = True
if 90 - config.PISTACK_ANG_DEV < a < 90 + config.PISTACK_ANG_DEV and offset < config.PISTACK_OFFSET_MAX:
ptype = 'T'
passed = True
if passed:
contact = data(proteinring=r, ligandring=l, distance=d, angle=a, offset=offset,
type=ptype, resnr=resnr, restype=restype, reschain=reschain,
resnr_l=resnr_l, restype_l=restype_l, reschain_l=reschain_l)
pairings.append(contact)
return filter_contacts(pairings) | python | def pistacking(rings_bs, rings_lig):
"""Return all pi-stackings between the given aromatic ring systems in receptor and ligand."""
data = namedtuple(
'pistack', 'proteinring ligandring distance angle offset type restype resnr reschain restype_l resnr_l reschain_l')
pairings = []
for r, l in itertools.product(rings_bs, rings_lig):
# DISTANCE AND RING ANGLE CALCULATION
d = euclidean3d(r.center, l.center)
b = vecangle(r.normal, l.normal)
a = min(b, 180 - b if not 180 - b < 0 else b) # Smallest of two angles, depending on direction of normal
# RING CENTER OFFSET CALCULATION (project each ring center into the other ring)
proj1 = projection(l.normal, l.center, r.center)
proj2 = projection(r.normal, r.center, l.center)
offset = min(euclidean3d(proj1, l.center), euclidean3d(proj2, r.center))
# RECEPTOR DATA
resnr, restype, reschain = whichresnumber(r.atoms[0]), whichrestype(r.atoms[0]), whichchain(r.atoms[0])
resnr_l, restype_l, reschain_l = whichresnumber(l.orig_atoms[0]), whichrestype(
l.orig_atoms[0]), whichchain(l.orig_atoms[0])
# SELECTION BY DISTANCE, ANGLE AND OFFSET
passed = False
if not config.MIN_DIST < d < config.PISTACK_DIST_MAX:
continue
if 0 < a < config.PISTACK_ANG_DEV and offset < config.PISTACK_OFFSET_MAX:
ptype = 'P'
passed = True
if 90 - config.PISTACK_ANG_DEV < a < 90 + config.PISTACK_ANG_DEV and offset < config.PISTACK_OFFSET_MAX:
ptype = 'T'
passed = True
if passed:
contact = data(proteinring=r, ligandring=l, distance=d, angle=a, offset=offset,
type=ptype, resnr=resnr, restype=restype, reschain=reschain,
resnr_l=resnr_l, restype_l=restype_l, reschain_l=reschain_l)
pairings.append(contact)
return filter_contacts(pairings) | Return all pi-stackings between the given aromatic ring systems in receptor and ligand. | https://github.com/ssalentin/plip/blob/906c8d36463689779b403f6c2c9ed06174acaf9a/plip/modules/detection.py#L120-L156 |
ssalentin/plip | plip/modules/detection.py | pication | def pication(rings, pos_charged, protcharged):
"""Return all pi-Cation interaction between aromatic rings and positively charged groups.
For tertiary and quaternary amines, check also the angle between the ring and the nitrogen.
"""
data = namedtuple(
'pication', 'ring charge distance offset type restype resnr reschain restype_l resnr_l reschain_l protcharged')
pairings = []
if len(rings) == 0 or len(pos_charged) == 0:
return pairings
for ring in rings:
c = ring.center
for p in pos_charged:
d = euclidean3d(c, p.center)
# Project the center of charge into the ring and measure distance to ring center
proj = projection(ring.normal, ring.center, p.center)
offset = euclidean3d(proj, ring.center)
if not config.MIN_DIST < d < config.PICATION_DIST_MAX or not offset < config.PISTACK_OFFSET_MAX:
continue
if type(p).__name__ == 'lcharge' and p.fgroup == 'tertamine':
# Special case here if the ligand has a tertiary amine, check an additional angle
# Otherwise, we might have have a pi-cation interaction 'through' the ligand
n_atoms = [a_neighbor for a_neighbor in OBAtomAtomIter(p.atoms[0].OBAtom)]
n_atoms_coords = [(a.x(), a.y(), a.z()) for a in n_atoms]
amine_normal = np.cross(vector(n_atoms_coords[0], n_atoms_coords[1]),
vector(n_atoms_coords[2], n_atoms_coords[0]))
b = vecangle(ring.normal, amine_normal)
# Smallest of two angles, depending on direction of normal
a = min(b, 180 - b if not 180 - b < 0 else b)
if not a > 30.0:
resnr, restype = whichresnumber(ring.atoms[0]), whichrestype(ring.atoms[0])
reschain = whichchain(ring.atoms[0])
resnr_l, restype_l = whichresnumber(p.orig_atoms[0]), whichrestype(p.orig_atoms[0])
reschain_l = whichchain(p.orig_atoms[0])
contact = data(ring=ring, charge=p, distance=d, offset=offset, type='regular',
restype=restype, resnr=resnr, reschain=reschain,
restype_l=restype_l, resnr_l=resnr_l, reschain_l=reschain_l,
protcharged=protcharged)
pairings.append(contact)
break
resnr = whichresnumber(p.atoms[0]) if protcharged else whichresnumber(ring.atoms[0])
resnr_l = whichresnumber(ring.orig_atoms[0]) if protcharged else whichresnumber(p.orig_atoms[0])
restype = whichrestype(p.atoms[0]) if protcharged else whichrestype(ring.atoms[0])
restype_l = whichrestype(ring.orig_atoms[0]) if protcharged else whichrestype(p.orig_atoms[0])
reschain = whichchain(p.atoms[0]) if protcharged else whichchain(ring.atoms[0])
reschain_l = whichchain(ring.orig_atoms[0]) if protcharged else whichchain(p.orig_atoms[0])
contact = data(ring=ring, charge=p, distance=d, offset=offset, type='regular', restype=restype,
resnr=resnr, reschain=reschain, restype_l=restype_l, resnr_l=resnr_l,
reschain_l=reschain_l, protcharged=protcharged)
pairings.append(contact)
return filter_contacts(pairings) | python | def pication(rings, pos_charged, protcharged):
"""Return all pi-Cation interaction between aromatic rings and positively charged groups.
For tertiary and quaternary amines, check also the angle between the ring and the nitrogen.
"""
data = namedtuple(
'pication', 'ring charge distance offset type restype resnr reschain restype_l resnr_l reschain_l protcharged')
pairings = []
if len(rings) == 0 or len(pos_charged) == 0:
return pairings
for ring in rings:
c = ring.center
for p in pos_charged:
d = euclidean3d(c, p.center)
# Project the center of charge into the ring and measure distance to ring center
proj = projection(ring.normal, ring.center, p.center)
offset = euclidean3d(proj, ring.center)
if not config.MIN_DIST < d < config.PICATION_DIST_MAX or not offset < config.PISTACK_OFFSET_MAX:
continue
if type(p).__name__ == 'lcharge' and p.fgroup == 'tertamine':
# Special case here if the ligand has a tertiary amine, check an additional angle
# Otherwise, we might have have a pi-cation interaction 'through' the ligand
n_atoms = [a_neighbor for a_neighbor in OBAtomAtomIter(p.atoms[0].OBAtom)]
n_atoms_coords = [(a.x(), a.y(), a.z()) for a in n_atoms]
amine_normal = np.cross(vector(n_atoms_coords[0], n_atoms_coords[1]),
vector(n_atoms_coords[2], n_atoms_coords[0]))
b = vecangle(ring.normal, amine_normal)
# Smallest of two angles, depending on direction of normal
a = min(b, 180 - b if not 180 - b < 0 else b)
if not a > 30.0:
resnr, restype = whichresnumber(ring.atoms[0]), whichrestype(ring.atoms[0])
reschain = whichchain(ring.atoms[0])
resnr_l, restype_l = whichresnumber(p.orig_atoms[0]), whichrestype(p.orig_atoms[0])
reschain_l = whichchain(p.orig_atoms[0])
contact = data(ring=ring, charge=p, distance=d, offset=offset, type='regular',
restype=restype, resnr=resnr, reschain=reschain,
restype_l=restype_l, resnr_l=resnr_l, reschain_l=reschain_l,
protcharged=protcharged)
pairings.append(contact)
break
resnr = whichresnumber(p.atoms[0]) if protcharged else whichresnumber(ring.atoms[0])
resnr_l = whichresnumber(ring.orig_atoms[0]) if protcharged else whichresnumber(p.orig_atoms[0])
restype = whichrestype(p.atoms[0]) if protcharged else whichrestype(ring.atoms[0])
restype_l = whichrestype(ring.orig_atoms[0]) if protcharged else whichrestype(p.orig_atoms[0])
reschain = whichchain(p.atoms[0]) if protcharged else whichchain(ring.atoms[0])
reschain_l = whichchain(ring.orig_atoms[0]) if protcharged else whichchain(p.orig_atoms[0])
contact = data(ring=ring, charge=p, distance=d, offset=offset, type='regular', restype=restype,
resnr=resnr, reschain=reschain, restype_l=restype_l, resnr_l=resnr_l,
reschain_l=reschain_l, protcharged=protcharged)
pairings.append(contact)
return filter_contacts(pairings) | Return all pi-Cation interaction between aromatic rings and positively charged groups.
For tertiary and quaternary amines, check also the angle between the ring and the nitrogen. | https://github.com/ssalentin/plip/blob/906c8d36463689779b403f6c2c9ed06174acaf9a/plip/modules/detection.py#L159-L208 |
ssalentin/plip | plip/modules/detection.py | saltbridge | def saltbridge(poscenter, negcenter, protispos):
"""Detect all salt bridges (pliprofiler between centers of positive and negative charge)"""
data = namedtuple(
'saltbridge', 'positive negative distance protispos resnr restype reschain resnr_l restype_l reschain_l')
pairings = []
for pc, nc in itertools.product(poscenter, negcenter):
if not config.MIN_DIST < euclidean3d(pc.center, nc.center) < config.SALTBRIDGE_DIST_MAX:
continue
resnr = pc.resnr if protispos else nc.resnr
resnr_l = whichresnumber(nc.orig_atoms[0]) if protispos else whichresnumber(pc.orig_atoms[0])
restype = pc.restype if protispos else nc.restype
restype_l = whichrestype(nc.orig_atoms[0]) if protispos else whichrestype(pc.orig_atoms[0])
reschain = pc.reschain if protispos else nc.reschain
reschain_l = whichchain(nc.orig_atoms[0]) if protispos else whichchain(pc.orig_atoms[0])
contact = data(positive=pc, negative=nc, distance=euclidean3d(pc.center, nc.center), protispos=protispos,
resnr=resnr, restype=restype, reschain=reschain, resnr_l=resnr_l, restype_l=restype_l,
reschain_l=reschain_l)
pairings.append(contact)
return filter_contacts(pairings) | python | def saltbridge(poscenter, negcenter, protispos):
"""Detect all salt bridges (pliprofiler between centers of positive and negative charge)"""
data = namedtuple(
'saltbridge', 'positive negative distance protispos resnr restype reschain resnr_l restype_l reschain_l')
pairings = []
for pc, nc in itertools.product(poscenter, negcenter):
if not config.MIN_DIST < euclidean3d(pc.center, nc.center) < config.SALTBRIDGE_DIST_MAX:
continue
resnr = pc.resnr if protispos else nc.resnr
resnr_l = whichresnumber(nc.orig_atoms[0]) if protispos else whichresnumber(pc.orig_atoms[0])
restype = pc.restype if protispos else nc.restype
restype_l = whichrestype(nc.orig_atoms[0]) if protispos else whichrestype(pc.orig_atoms[0])
reschain = pc.reschain if protispos else nc.reschain
reschain_l = whichchain(nc.orig_atoms[0]) if protispos else whichchain(pc.orig_atoms[0])
contact = data(positive=pc, negative=nc, distance=euclidean3d(pc.center, nc.center), protispos=protispos,
resnr=resnr, restype=restype, reschain=reschain, resnr_l=resnr_l, restype_l=restype_l,
reschain_l=reschain_l)
pairings.append(contact)
return filter_contacts(pairings) | Detect all salt bridges (pliprofiler between centers of positive and negative charge) | https://github.com/ssalentin/plip/blob/906c8d36463689779b403f6c2c9ed06174acaf9a/plip/modules/detection.py#L211-L229 |
ssalentin/plip | plip/modules/detection.py | halogen | def halogen(acceptor, donor):
"""Detect all halogen bonds of the type Y-O...X-C"""
data = namedtuple('halogenbond', 'acc acc_orig_idx don don_orig_idx distance don_angle acc_angle restype '
'resnr reschain restype_l resnr_l reschain_l donortype acctype sidechain')
pairings = []
for acc, don in itertools.product(acceptor, donor):
dist = euclidean3d(acc.o.coords, don.x.coords)
if not config.MIN_DIST < dist < config.HALOGEN_DIST_MAX:
continue
vec1, vec2 = vector(acc.o.coords, acc.y.coords), vector(acc.o.coords, don.x.coords)
vec3, vec4 = vector(don.x.coords, acc.o.coords), vector(don.x.coords, don.c.coords)
acc_angle, don_angle = vecangle(vec1, vec2), vecangle(vec3, vec4)
is_sidechain_hal = acc.o.OBAtom.GetResidue().GetAtomProperty(acc.o.OBAtom, 8) # Check if sidechain atom
if not config.HALOGEN_ACC_ANGLE - config.HALOGEN_ANGLE_DEV < acc_angle \
< config.HALOGEN_ACC_ANGLE + config.HALOGEN_ANGLE_DEV:
continue
if not config.HALOGEN_DON_ANGLE - config.HALOGEN_ANGLE_DEV < don_angle \
< config.HALOGEN_DON_ANGLE + config.HALOGEN_ANGLE_DEV:
continue
restype, reschain, resnr = whichrestype(acc.o), whichchain(acc.o), whichresnumber(acc.o)
restype_l, reschain_l, resnr_l = whichrestype(don.orig_x), whichchain(don.orig_x), whichresnumber(don.orig_x)
contact = data(acc=acc, acc_orig_idx=acc.o_orig_idx, don=don, don_orig_idx=don.x_orig_idx,
distance=dist, don_angle=don_angle, acc_angle=acc_angle,
restype=restype, resnr=resnr,
reschain=reschain, restype_l=restype_l,
reschain_l=reschain_l, resnr_l=resnr_l, donortype=don.x.OBAtom.GetType(), acctype=acc.o.type,
sidechain=is_sidechain_hal)
pairings.append(contact)
return filter_contacts(pairings) | python | def halogen(acceptor, donor):
"""Detect all halogen bonds of the type Y-O...X-C"""
data = namedtuple('halogenbond', 'acc acc_orig_idx don don_orig_idx distance don_angle acc_angle restype '
'resnr reschain restype_l resnr_l reschain_l donortype acctype sidechain')
pairings = []
for acc, don in itertools.product(acceptor, donor):
dist = euclidean3d(acc.o.coords, don.x.coords)
if not config.MIN_DIST < dist < config.HALOGEN_DIST_MAX:
continue
vec1, vec2 = vector(acc.o.coords, acc.y.coords), vector(acc.o.coords, don.x.coords)
vec3, vec4 = vector(don.x.coords, acc.o.coords), vector(don.x.coords, don.c.coords)
acc_angle, don_angle = vecangle(vec1, vec2), vecangle(vec3, vec4)
is_sidechain_hal = acc.o.OBAtom.GetResidue().GetAtomProperty(acc.o.OBAtom, 8) # Check if sidechain atom
if not config.HALOGEN_ACC_ANGLE - config.HALOGEN_ANGLE_DEV < acc_angle \
< config.HALOGEN_ACC_ANGLE + config.HALOGEN_ANGLE_DEV:
continue
if not config.HALOGEN_DON_ANGLE - config.HALOGEN_ANGLE_DEV < don_angle \
< config.HALOGEN_DON_ANGLE + config.HALOGEN_ANGLE_DEV:
continue
restype, reschain, resnr = whichrestype(acc.o), whichchain(acc.o), whichresnumber(acc.o)
restype_l, reschain_l, resnr_l = whichrestype(don.orig_x), whichchain(don.orig_x), whichresnumber(don.orig_x)
contact = data(acc=acc, acc_orig_idx=acc.o_orig_idx, don=don, don_orig_idx=don.x_orig_idx,
distance=dist, don_angle=don_angle, acc_angle=acc_angle,
restype=restype, resnr=resnr,
reschain=reschain, restype_l=restype_l,
reschain_l=reschain_l, resnr_l=resnr_l, donortype=don.x.OBAtom.GetType(), acctype=acc.o.type,
sidechain=is_sidechain_hal)
pairings.append(contact)
return filter_contacts(pairings) | Detect all halogen bonds of the type Y-O...X-C | https://github.com/ssalentin/plip/blob/906c8d36463689779b403f6c2c9ed06174acaf9a/plip/modules/detection.py#L232-L260 |
ssalentin/plip | plip/modules/detection.py | water_bridges | def water_bridges(bs_hba, lig_hba, bs_hbd, lig_hbd, water):
"""Find water-bridged hydrogen bonds between ligand and protein. For now only considers bridged of first degree."""
data = namedtuple('waterbridge', 'a a_orig_idx atype d d_orig_idx dtype h water water_orig_idx distance_aw '
'distance_dw d_angle w_angle type resnr restype reschain resnr_l restype_l reschain_l protisdon')
pairings = []
# First find all acceptor-water pairs with distance within d
# and all donor-water pairs with distance within d and angle greater theta
lig_aw, prot_aw, lig_dw, prot_hw = [], [], [], []
for w in water:
for acc1 in lig_hba:
dist = euclidean3d(acc1.a.coords, w.oxy.coords)
if config.WATER_BRIDGE_MINDIST <= dist <= config.WATER_BRIDGE_MAXDIST:
lig_aw.append((acc1, w, dist))
for acc2 in bs_hba:
dist = euclidean3d(acc2.a.coords, w.oxy.coords)
if config.WATER_BRIDGE_MINDIST <= dist <= config.WATER_BRIDGE_MAXDIST:
prot_aw.append((acc2, w, dist))
for don1 in lig_hbd:
dist = euclidean3d(don1.d.coords, w.oxy.coords)
d_angle = vecangle(vector(don1.h.coords, don1.d.coords), vector(don1.h.coords, w.oxy.coords))
if config.WATER_BRIDGE_MINDIST <= dist <= config.WATER_BRIDGE_MAXDIST \
and d_angle > config.WATER_BRIDGE_THETA_MIN:
lig_dw.append((don1, w, dist, d_angle))
for don2 in bs_hbd:
dist = euclidean3d(don2.d.coords, w.oxy.coords)
d_angle = vecangle(vector(don2.h.coords, don2.d.coords), vector(don2.h.coords, w.oxy.coords))
if config.WATER_BRIDGE_MINDIST <= dist <= config.WATER_BRIDGE_MAXDIST \
and d_angle > config.WATER_BRIDGE_THETA_MIN:
prot_hw.append((don2, w, dist, d_angle))
for l, p in itertools.product(lig_aw, prot_hw):
acc, wl, distance_aw = l
don, wd, distance_dw, d_angle = p
if not wl.oxy == wd.oxy:
continue
# Same water molecule and angle within omega
w_angle = vecangle(vector(acc.a.coords, wl.oxy.coords), vector(wl.oxy.coords, don.h.coords))
if not config.WATER_BRIDGE_OMEGA_MIN < w_angle < config.WATER_BRIDGE_OMEGA_MAX:
continue
resnr, reschain, restype = whichresnumber(don.d), whichchain(don.d), whichrestype(don.d)
resnr_l, reschain_l, restype_l = whichresnumber(acc.a_orig_atom), whichchain(
acc.a_orig_atom), whichrestype(acc.a_orig_atom)
contact = data(a=acc.a, a_orig_idx=acc.a_orig_idx, atype=acc.a.type, d=don.d, d_orig_idx=don.d_orig_idx,
dtype=don.d.type, h=don.h, water=wl.oxy, water_orig_idx=wl.oxy_orig_idx,
distance_aw=distance_aw, distance_dw=distance_dw, d_angle=d_angle, w_angle=w_angle,
type='first_deg', resnr=resnr, restype=restype,
reschain=reschain, restype_l=restype_l, resnr_l=resnr_l, reschain_l=reschain_l, protisdon=True)
pairings.append(contact)
for p, l in itertools.product(prot_aw, lig_dw):
acc, wl, distance_aw = p
don, wd, distance_dw, d_angle = l
if not wl.oxy == wd.oxy:
continue
# Same water molecule and angle within omega
w_angle = vecangle(vector(acc.a.coords, wl.oxy.coords), vector(wl.oxy.coords, don.h.coords))
if not config.WATER_BRIDGE_OMEGA_MIN < w_angle < config.WATER_BRIDGE_OMEGA_MAX:
continue
resnr, reschain, restype = whichresnumber(acc.a), whichchain(acc.a), whichrestype(acc.a)
resnr_l, reschain_l, restype_l = whichresnumber(don.d_orig_atom), whichchain(
don.d_orig_atom), whichrestype(don.d_orig_atom)
contact = data(a=acc.a, a_orig_idx=acc.a_orig_idx, atype=acc.a.type, d=don.d, d_orig_idx=don.d_orig_idx,
dtype=don.d.type, h=don.h, water=wl.oxy, water_orig_idx=wl.oxy_orig_idx,
distance_aw=distance_aw, distance_dw=distance_dw,
d_angle=d_angle, w_angle=w_angle, type='first_deg', resnr=resnr,
restype=restype, reschain=reschain,
restype_l=restype_l, reschain_l=reschain_l, resnr_l=resnr_l, protisdon=False)
pairings.append(contact)
return filter_contacts(pairings) | python | def water_bridges(bs_hba, lig_hba, bs_hbd, lig_hbd, water):
"""Find water-bridged hydrogen bonds between ligand and protein. For now only considers bridged of first degree."""
data = namedtuple('waterbridge', 'a a_orig_idx atype d d_orig_idx dtype h water water_orig_idx distance_aw '
'distance_dw d_angle w_angle type resnr restype reschain resnr_l restype_l reschain_l protisdon')
pairings = []
# First find all acceptor-water pairs with distance within d
# and all donor-water pairs with distance within d and angle greater theta
lig_aw, prot_aw, lig_dw, prot_hw = [], [], [], []
for w in water:
for acc1 in lig_hba:
dist = euclidean3d(acc1.a.coords, w.oxy.coords)
if config.WATER_BRIDGE_MINDIST <= dist <= config.WATER_BRIDGE_MAXDIST:
lig_aw.append((acc1, w, dist))
for acc2 in bs_hba:
dist = euclidean3d(acc2.a.coords, w.oxy.coords)
if config.WATER_BRIDGE_MINDIST <= dist <= config.WATER_BRIDGE_MAXDIST:
prot_aw.append((acc2, w, dist))
for don1 in lig_hbd:
dist = euclidean3d(don1.d.coords, w.oxy.coords)
d_angle = vecangle(vector(don1.h.coords, don1.d.coords), vector(don1.h.coords, w.oxy.coords))
if config.WATER_BRIDGE_MINDIST <= dist <= config.WATER_BRIDGE_MAXDIST \
and d_angle > config.WATER_BRIDGE_THETA_MIN:
lig_dw.append((don1, w, dist, d_angle))
for don2 in bs_hbd:
dist = euclidean3d(don2.d.coords, w.oxy.coords)
d_angle = vecangle(vector(don2.h.coords, don2.d.coords), vector(don2.h.coords, w.oxy.coords))
if config.WATER_BRIDGE_MINDIST <= dist <= config.WATER_BRIDGE_MAXDIST \
and d_angle > config.WATER_BRIDGE_THETA_MIN:
prot_hw.append((don2, w, dist, d_angle))
for l, p in itertools.product(lig_aw, prot_hw):
acc, wl, distance_aw = l
don, wd, distance_dw, d_angle = p
if not wl.oxy == wd.oxy:
continue
# Same water molecule and angle within omega
w_angle = vecangle(vector(acc.a.coords, wl.oxy.coords), vector(wl.oxy.coords, don.h.coords))
if not config.WATER_BRIDGE_OMEGA_MIN < w_angle < config.WATER_BRIDGE_OMEGA_MAX:
continue
resnr, reschain, restype = whichresnumber(don.d), whichchain(don.d), whichrestype(don.d)
resnr_l, reschain_l, restype_l = whichresnumber(acc.a_orig_atom), whichchain(
acc.a_orig_atom), whichrestype(acc.a_orig_atom)
contact = data(a=acc.a, a_orig_idx=acc.a_orig_idx, atype=acc.a.type, d=don.d, d_orig_idx=don.d_orig_idx,
dtype=don.d.type, h=don.h, water=wl.oxy, water_orig_idx=wl.oxy_orig_idx,
distance_aw=distance_aw, distance_dw=distance_dw, d_angle=d_angle, w_angle=w_angle,
type='first_deg', resnr=resnr, restype=restype,
reschain=reschain, restype_l=restype_l, resnr_l=resnr_l, reschain_l=reschain_l, protisdon=True)
pairings.append(contact)
for p, l in itertools.product(prot_aw, lig_dw):
acc, wl, distance_aw = p
don, wd, distance_dw, d_angle = l
if not wl.oxy == wd.oxy:
continue
# Same water molecule and angle within omega
w_angle = vecangle(vector(acc.a.coords, wl.oxy.coords), vector(wl.oxy.coords, don.h.coords))
if not config.WATER_BRIDGE_OMEGA_MIN < w_angle < config.WATER_BRIDGE_OMEGA_MAX:
continue
resnr, reschain, restype = whichresnumber(acc.a), whichchain(acc.a), whichrestype(acc.a)
resnr_l, reschain_l, restype_l = whichresnumber(don.d_orig_atom), whichchain(
don.d_orig_atom), whichrestype(don.d_orig_atom)
contact = data(a=acc.a, a_orig_idx=acc.a_orig_idx, atype=acc.a.type, d=don.d, d_orig_idx=don.d_orig_idx,
dtype=don.d.type, h=don.h, water=wl.oxy, water_orig_idx=wl.oxy_orig_idx,
distance_aw=distance_aw, distance_dw=distance_dw,
d_angle=d_angle, w_angle=w_angle, type='first_deg', resnr=resnr,
restype=restype, reschain=reschain,
restype_l=restype_l, reschain_l=reschain_l, resnr_l=resnr_l, protisdon=False)
pairings.append(contact)
return filter_contacts(pairings) | Find water-bridged hydrogen bonds between ligand and protein. For now only considers bridged of first degree. | https://github.com/ssalentin/plip/blob/906c8d36463689779b403f6c2c9ed06174acaf9a/plip/modules/detection.py#L263-L330 |
ssalentin/plip | plip/modules/detection.py | metal_complexation | def metal_complexation(metals, metal_binding_lig, metal_binding_bs):
"""Find all metal complexes between metals and appropriate groups in both protein and ligand, as well as water"""
data = namedtuple('metal_complex', 'metal metal_orig_idx metal_type target target_orig_idx target_type '
'coordination_num distance resnr restype '
'reschain restype_l reschain_l resnr_l location rms, geometry num_partners complexnum')
pairings_dict = {}
pairings = []
# #@todo Refactor
metal_to_id = {}
metal_to_orig_atom = {}
for metal, target in itertools.product(metals, metal_binding_lig + metal_binding_bs):
distance = euclidean3d(metal.m.coords, target.atom.coords)
if not distance < config.METAL_DIST_MAX:
continue
if metal.m not in pairings_dict:
pairings_dict[metal.m] = [(target, distance), ]
metal_to_id[metal.m] = metal.m_orig_idx
metal_to_orig_atom[metal.m] = metal.orig_m
else:
pairings_dict[metal.m].append((target, distance))
for cnum, metal in enumerate(pairings_dict):
rms = 0.0
excluded = []
# cnum +1 being the complex number
contact_pairs = pairings_dict[metal]
num_targets = len(contact_pairs)
vectors_dict = defaultdict(list)
for contact_pair in contact_pairs:
target, distance = contact_pair
vectors_dict[target.atom.idx].append(vector(metal.coords, target.atom.coords))
# Listing of coordination numbers and their geometries
configs = {2: ['linear', ],
3: ['trigonal.planar', 'trigonal.pyramidal'],
4: ['tetrahedral', 'square.planar'],
5: ['trigonal.bipyramidal', 'square.pyramidal'],
6: ['octahedral', ]}
# Angle signatures for each geometry (as seen from each target atom)
ideal_angles = {'linear': [[180.0]] * 2,
'trigonal.planar': [[120.0, 120.0]] * 3,
'trigonal.pyramidal': [[109.5, 109.5]] * 3,
'tetrahedral': [[109.5, 109.5, 109.5, 109.5]] * 4,
'square.planar': [[90.0, 90.0, 90.0, 90.0]] * 4,
'trigonal.bipyramidal': [[120.0, 120.0, 90.0, 90.0]] * 3 + [[90.0, 90.0, 90.0, 180.0]] * 2,
'square.pyramidal': [[90.0, 90.0, 90.0, 180.0]] * 4 + [[90.0, 90.0, 90.0, 90.0]],
'octahedral': [[90.0, 90.0, 90.0, 90.0, 180.0]] * 6}
angles_dict = {}
for target in vectors_dict:
cur_vector = vectors_dict[target]
other_vectors = []
for t in vectors_dict:
if not t == target:
[other_vectors.append(x) for x in vectors_dict[t]]
angles = [vecangle(pair[0], pair[1]) for pair in itertools.product(cur_vector, other_vectors)]
angles_dict[target] = angles
all_total = [] # Record fit information for each geometry tested
gdata = namedtuple('gdata', 'geometry rms coordination excluded diff_targets') # Geometry Data
# Can't specify geometry with only one target
if num_targets == 1:
final_geom = 'NA'
final_coo = 1
excluded = []
rms = 0.0
else:
for coo in sorted(configs, reverse=True): # Start with highest coordination number
geometries = configs[coo]
for geometry in geometries:
signature = ideal_angles[geometry] # Set of ideal angles for geometry, from each perspective
geometry_total = 0
geometry_scores = [] # All scores for one geometry (from all subsignatures)
used_up_targets = [] # Use each target just once for a subsignature
not_used = []
coo_diff = num_targets - coo # How many more observed targets are there?
# Find best match for each subsignature
for subsignature in signature: # Ideal angles from one perspective
best_target = None # There's one best-matching target for each subsignature
best_target_score = 999
for k, target in enumerate(angles_dict):
if target not in used_up_targets:
observed_angles = angles_dict[target] # Observed angles from perspective of one target
single_target_scores = []
used_up_observed_angles = []
for i, ideal_angle in enumerate(subsignature):
# For each angle in the signature, find the best-matching observed angle
best_match = None
best_match_diff = 999
for j, observed_angle in enumerate(observed_angles):
if j not in used_up_observed_angles:
diff = abs(ideal_angle - observed_angle)
if diff < best_match_diff:
best_match_diff = diff
best_match = j
if best_match is not None:
used_up_observed_angles.append(best_match)
single_target_scores.append(best_match_diff)
# Calculate RMS for target angles
target_total = sum([x ** 2 for x in single_target_scores]) ** 0.5 # Tot. score targ/sig
if target_total < best_target_score:
best_target_score = target_total
best_target = target
used_up_targets.append(best_target)
geometry_scores.append(best_target_score)
# Total score is mean of RMS values
geometry_total = np.mean(geometry_scores)
# Record the targets not used for excluding them when deciding for a final geometry
[not_used.append(target) for target in angles_dict if target not in used_up_targets]
all_total.append(gdata(geometry=geometry, rms=geometry_total, coordination=coo,
excluded=not_used, diff_targets=coo_diff))
# Make a decision here. Starting with the geometry with lowest difference in ideal and observed partners ...
# Check if the difference between the RMS to the next best solution is not larger than 0.5
if not num_targets == 1: # Can't decide for any geoemtry in that case
all_total = sorted(all_total, key=lambda x: abs(x.diff_targets))
for i, total in enumerate(all_total):
next_total = all_total[i + 1]
this_rms, next_rms = total.rms, next_total.rms
diff_to_next = next_rms - this_rms
if diff_to_next > 0.5:
final_geom, final_coo, rms, excluded = total.geometry, total.coordination, total.rms, total.excluded
break
elif next_total.rms < 3.5:
final_geom, final_coo, = next_total.geometry, next_total.coordination
rms, excluded = next_total.rms, next_total.excluded
break
elif i == len(all_total) - 2:
final_geom, final_coo, rms, excluded = "NA", "NA", float('nan'), []
break
# Record all contact pairing, excluding those with targets superfluous for chosen geometry
only_water = set([x[0].location for x in contact_pairs]) == {'water'}
if not only_water: # No complex if just with water as targets
write_message("Metal ion %s complexed with %s geometry (coo. number %r/ %i observed).\n"
% (metal.type, final_geom, final_coo, num_targets), indent=True)
for contact_pair in contact_pairs:
target, distance = contact_pair
if target.atom.idx not in excluded:
metal_orig_atom = metal_to_orig_atom[metal]
restype_l, reschain_l, resnr_l = whichrestype(metal_orig_atom), whichchain(
metal_orig_atom), whichresnumber(metal_orig_atom)
contact = data(metal=metal, metal_orig_idx=metal_to_id[metal], metal_type=metal.type,
target=target, target_orig_idx=target.atom_orig_idx, target_type=target.type,
coordination_num=final_coo, distance=distance, resnr=target.resnr,
restype=target.restype, reschain=target.reschain, location=target.location,
rms=rms, geometry=final_geom, num_partners=num_targets, complexnum=cnum + 1,
resnr_l=resnr_l, restype_l=restype_l, reschain_l=reschain_l)
pairings.append(contact)
return filter_contacts(pairings) | python | def metal_complexation(metals, metal_binding_lig, metal_binding_bs):
"""Find all metal complexes between metals and appropriate groups in both protein and ligand, as well as water"""
data = namedtuple('metal_complex', 'metal metal_orig_idx metal_type target target_orig_idx target_type '
'coordination_num distance resnr restype '
'reschain restype_l reschain_l resnr_l location rms, geometry num_partners complexnum')
pairings_dict = {}
pairings = []
# #@todo Refactor
metal_to_id = {}
metal_to_orig_atom = {}
for metal, target in itertools.product(metals, metal_binding_lig + metal_binding_bs):
distance = euclidean3d(metal.m.coords, target.atom.coords)
if not distance < config.METAL_DIST_MAX:
continue
if metal.m not in pairings_dict:
pairings_dict[metal.m] = [(target, distance), ]
metal_to_id[metal.m] = metal.m_orig_idx
metal_to_orig_atom[metal.m] = metal.orig_m
else:
pairings_dict[metal.m].append((target, distance))
for cnum, metal in enumerate(pairings_dict):
rms = 0.0
excluded = []
# cnum +1 being the complex number
contact_pairs = pairings_dict[metal]
num_targets = len(contact_pairs)
vectors_dict = defaultdict(list)
for contact_pair in contact_pairs:
target, distance = contact_pair
vectors_dict[target.atom.idx].append(vector(metal.coords, target.atom.coords))
# Listing of coordination numbers and their geometries
configs = {2: ['linear', ],
3: ['trigonal.planar', 'trigonal.pyramidal'],
4: ['tetrahedral', 'square.planar'],
5: ['trigonal.bipyramidal', 'square.pyramidal'],
6: ['octahedral', ]}
# Angle signatures for each geometry (as seen from each target atom)
ideal_angles = {'linear': [[180.0]] * 2,
'trigonal.planar': [[120.0, 120.0]] * 3,
'trigonal.pyramidal': [[109.5, 109.5]] * 3,
'tetrahedral': [[109.5, 109.5, 109.5, 109.5]] * 4,
'square.planar': [[90.0, 90.0, 90.0, 90.0]] * 4,
'trigonal.bipyramidal': [[120.0, 120.0, 90.0, 90.0]] * 3 + [[90.0, 90.0, 90.0, 180.0]] * 2,
'square.pyramidal': [[90.0, 90.0, 90.0, 180.0]] * 4 + [[90.0, 90.0, 90.0, 90.0]],
'octahedral': [[90.0, 90.0, 90.0, 90.0, 180.0]] * 6}
angles_dict = {}
for target in vectors_dict:
cur_vector = vectors_dict[target]
other_vectors = []
for t in vectors_dict:
if not t == target:
[other_vectors.append(x) for x in vectors_dict[t]]
angles = [vecangle(pair[0], pair[1]) for pair in itertools.product(cur_vector, other_vectors)]
angles_dict[target] = angles
all_total = [] # Record fit information for each geometry tested
gdata = namedtuple('gdata', 'geometry rms coordination excluded diff_targets') # Geometry Data
# Can't specify geometry with only one target
if num_targets == 1:
final_geom = 'NA'
final_coo = 1
excluded = []
rms = 0.0
else:
for coo in sorted(configs, reverse=True): # Start with highest coordination number
geometries = configs[coo]
for geometry in geometries:
signature = ideal_angles[geometry] # Set of ideal angles for geometry, from each perspective
geometry_total = 0
geometry_scores = [] # All scores for one geometry (from all subsignatures)
used_up_targets = [] # Use each target just once for a subsignature
not_used = []
coo_diff = num_targets - coo # How many more observed targets are there?
# Find best match for each subsignature
for subsignature in signature: # Ideal angles from one perspective
best_target = None # There's one best-matching target for each subsignature
best_target_score = 999
for k, target in enumerate(angles_dict):
if target not in used_up_targets:
observed_angles = angles_dict[target] # Observed angles from perspective of one target
single_target_scores = []
used_up_observed_angles = []
for i, ideal_angle in enumerate(subsignature):
# For each angle in the signature, find the best-matching observed angle
best_match = None
best_match_diff = 999
for j, observed_angle in enumerate(observed_angles):
if j not in used_up_observed_angles:
diff = abs(ideal_angle - observed_angle)
if diff < best_match_diff:
best_match_diff = diff
best_match = j
if best_match is not None:
used_up_observed_angles.append(best_match)
single_target_scores.append(best_match_diff)
# Calculate RMS for target angles
target_total = sum([x ** 2 for x in single_target_scores]) ** 0.5 # Tot. score targ/sig
if target_total < best_target_score:
best_target_score = target_total
best_target = target
used_up_targets.append(best_target)
geometry_scores.append(best_target_score)
# Total score is mean of RMS values
geometry_total = np.mean(geometry_scores)
# Record the targets not used for excluding them when deciding for a final geometry
[not_used.append(target) for target in angles_dict if target not in used_up_targets]
all_total.append(gdata(geometry=geometry, rms=geometry_total, coordination=coo,
excluded=not_used, diff_targets=coo_diff))
# Make a decision here. Starting with the geometry with lowest difference in ideal and observed partners ...
# Check if the difference between the RMS to the next best solution is not larger than 0.5
if not num_targets == 1: # Can't decide for any geoemtry in that case
all_total = sorted(all_total, key=lambda x: abs(x.diff_targets))
for i, total in enumerate(all_total):
next_total = all_total[i + 1]
this_rms, next_rms = total.rms, next_total.rms
diff_to_next = next_rms - this_rms
if diff_to_next > 0.5:
final_geom, final_coo, rms, excluded = total.geometry, total.coordination, total.rms, total.excluded
break
elif next_total.rms < 3.5:
final_geom, final_coo, = next_total.geometry, next_total.coordination
rms, excluded = next_total.rms, next_total.excluded
break
elif i == len(all_total) - 2:
final_geom, final_coo, rms, excluded = "NA", "NA", float('nan'), []
break
# Record all contact pairing, excluding those with targets superfluous for chosen geometry
only_water = set([x[0].location for x in contact_pairs]) == {'water'}
if not only_water: # No complex if just with water as targets
write_message("Metal ion %s complexed with %s geometry (coo. number %r/ %i observed).\n"
% (metal.type, final_geom, final_coo, num_targets), indent=True)
for contact_pair in contact_pairs:
target, distance = contact_pair
if target.atom.idx not in excluded:
metal_orig_atom = metal_to_orig_atom[metal]
restype_l, reschain_l, resnr_l = whichrestype(metal_orig_atom), whichchain(
metal_orig_atom), whichresnumber(metal_orig_atom)
contact = data(metal=metal, metal_orig_idx=metal_to_id[metal], metal_type=metal.type,
target=target, target_orig_idx=target.atom_orig_idx, target_type=target.type,
coordination_num=final_coo, distance=distance, resnr=target.resnr,
restype=target.restype, reschain=target.reschain, location=target.location,
rms=rms, geometry=final_geom, num_partners=num_targets, complexnum=cnum + 1,
resnr_l=resnr_l, restype_l=restype_l, reschain_l=reschain_l)
pairings.append(contact)
return filter_contacts(pairings) | Find all metal complexes between metals and appropriate groups in both protein and ligand, as well as water | https://github.com/ssalentin/plip/blob/906c8d36463689779b403f6c2c9ed06174acaf9a/plip/modules/detection.py#L333-L485 |
ssalentin/plip | plip/modules/plipxml.py | XMLStorage.getdata | def getdata(self, tree, location, force_string=False):
"""Gets XML data from a specific element and handles types."""
found = tree.xpath('%s/text()' % location)
if not found:
return None
else:
data = found[0]
if force_string:
return data
if data == 'True':
return True
elif data == 'False':
return False
else:
try:
return int(data)
except ValueError:
try:
return float(data)
except ValueError:
# It's a string
return data | python | def getdata(self, tree, location, force_string=False):
"""Gets XML data from a specific element and handles types."""
found = tree.xpath('%s/text()' % location)
if not found:
return None
else:
data = found[0]
if force_string:
return data
if data == 'True':
return True
elif data == 'False':
return False
else:
try:
return int(data)
except ValueError:
try:
return float(data)
except ValueError:
# It's a string
return data | Gets XML data from a specific element and handles types. | https://github.com/ssalentin/plip/blob/906c8d36463689779b403f6c2c9ed06174acaf9a/plip/modules/plipxml.py#L18-L39 |
ssalentin/plip | plip/modules/plipxml.py | XMLStorage.getcoordinates | def getcoordinates(self, tree, location):
"""Gets coordinates from a specific element in PLIP XML"""
return tuple(float(x) for x in tree.xpath('.//%s/*/text()' % location)) | python | def getcoordinates(self, tree, location):
"""Gets coordinates from a specific element in PLIP XML"""
return tuple(float(x) for x in tree.xpath('.//%s/*/text()' % location)) | Gets coordinates from a specific element in PLIP XML | https://github.com/ssalentin/plip/blob/906c8d36463689779b403f6c2c9ed06174acaf9a/plip/modules/plipxml.py#L41-L43 |
ssalentin/plip | plip/modules/plipxml.py | BSite.get_atom_mapping | def get_atom_mapping(self):
"""Parses the ligand atom mapping."""
# Atom mappings
smiles_to_pdb_mapping = self.bindingsite.xpath('mappings/smiles_to_pdb/text()')
if smiles_to_pdb_mapping == []:
self.mappings = {'smiles_to_pdb': None, 'pdb_to_smiles': None}
else:
smiles_to_pdb_mapping = {int(y[0]): int(y[1]) for y in [x.split(':')
for x in smiles_to_pdb_mapping[0].split(',')]}
self.mappings = {'smiles_to_pdb': smiles_to_pdb_mapping}
self.mappings['pdb_to_smiles'] = {v: k for k, v in self.mappings['smiles_to_pdb'].items()} | python | def get_atom_mapping(self):
"""Parses the ligand atom mapping."""
# Atom mappings
smiles_to_pdb_mapping = self.bindingsite.xpath('mappings/smiles_to_pdb/text()')
if smiles_to_pdb_mapping == []:
self.mappings = {'smiles_to_pdb': None, 'pdb_to_smiles': None}
else:
smiles_to_pdb_mapping = {int(y[0]): int(y[1]) for y in [x.split(':')
for x in smiles_to_pdb_mapping[0].split(',')]}
self.mappings = {'smiles_to_pdb': smiles_to_pdb_mapping}
self.mappings['pdb_to_smiles'] = {v: k for k, v in self.mappings['smiles_to_pdb'].items()} | Parses the ligand atom mapping. | https://github.com/ssalentin/plip/blob/906c8d36463689779b403f6c2c9ed06174acaf9a/plip/modules/plipxml.py#L249-L259 |
ssalentin/plip | plip/modules/plipxml.py | BSite.get_counts | def get_counts(self):
"""counts the interaction types and backbone hydrogen bonding in a binding site"""
hbondsback = len([hb for hb in self.hbonds if not hb.sidechain])
counts = {'hydrophobics': len(self.hydrophobics), 'hbonds': len(self.hbonds),
'wbridges': len(self.wbridges), 'sbridges': len(self.sbridges), 'pistacks': len(self.pi_stacks),
'pications': len(self.pi_cations), 'halogens': len(self.halogens), 'metal': len(self.metal_complexes),
'hbond_back': hbondsback, 'hbond_nonback': (len(self.hbonds) - hbondsback)}
counts['total'] = counts['hydrophobics'] + counts['hbonds'] + counts['wbridges'] + \
counts['sbridges'] + counts['pistacks'] + counts['pications'] + counts['halogens'] + counts['metal']
return counts | python | def get_counts(self):
"""counts the interaction types and backbone hydrogen bonding in a binding site"""
hbondsback = len([hb for hb in self.hbonds if not hb.sidechain])
counts = {'hydrophobics': len(self.hydrophobics), 'hbonds': len(self.hbonds),
'wbridges': len(self.wbridges), 'sbridges': len(self.sbridges), 'pistacks': len(self.pi_stacks),
'pications': len(self.pi_cations), 'halogens': len(self.halogens), 'metal': len(self.metal_complexes),
'hbond_back': hbondsback, 'hbond_nonback': (len(self.hbonds) - hbondsback)}
counts['total'] = counts['hydrophobics'] + counts['hbonds'] + counts['wbridges'] + \
counts['sbridges'] + counts['pistacks'] + counts['pications'] + counts['halogens'] + counts['metal']
return counts | counts the interaction types and backbone hydrogen bonding in a binding site | https://github.com/ssalentin/plip/blob/906c8d36463689779b403f6c2c9ed06174acaf9a/plip/modules/plipxml.py#L261-L271 |
ssalentin/plip | plip/modules/plipxml.py | PLIPXMLREST.load_data | def load_data(self, pdbid):
"""Loads and parses an XML resource and saves it as a tree if successful"""
f = urlopen("http://projects.biotec.tu-dresden.de/plip-rest/pdb/%s?format=xml" % pdbid.lower())
self.doc = etree.parse(f) | python | def load_data(self, pdbid):
"""Loads and parses an XML resource and saves it as a tree if successful"""
f = urlopen("http://projects.biotec.tu-dresden.de/plip-rest/pdb/%s?format=xml" % pdbid.lower())
self.doc = etree.parse(f) | Loads and parses an XML resource and saves it as a tree if successful | https://github.com/ssalentin/plip/blob/906c8d36463689779b403f6c2c9ed06174acaf9a/plip/modules/plipxml.py#L303-L306 |
ella/ella | ella/articles/migrations/0005_move_updated_to_publishable.py | Migration.forwards | def forwards(self, orm):
"Write your forwards methods here."
for a in orm.Article.objects.all():
if a.updated:
a.last_updated = a.updated
a.save(force_update=True) | python | def forwards(self, orm):
"Write your forwards methods here."
for a in orm.Article.objects.all():
if a.updated:
a.last_updated = a.updated
a.save(force_update=True) | Write your forwards methods here. | https://github.com/ella/ella/blob/4a1414991f649dc21c4b777dc6b41a922a13faa7/ella/articles/migrations/0005_move_updated_to_publishable.py#L16-L21 |
ssalentin/plip | plip/modules/webservices.py | check_pdb_status | def check_pdb_status(pdbid):
"""Returns the status and up-to-date entry in the PDB for a given PDB ID"""
url = 'http://www.rcsb.org/pdb/rest/idStatus?structureId=%s' % pdbid
xmlf = urlopen(url)
xml = et.parse(xmlf)
xmlf.close()
status = None
current_pdbid = pdbid
for df in xml.xpath('//record'):
status = df.attrib['status'] # Status of an entry can be either 'UNKWOWN', 'OBSOLETE', or 'CURRENT'
if status == 'OBSOLETE':
current_pdbid = df.attrib['replacedBy'] # Contains the up-to-date PDB ID for obsolete entries
return [status, current_pdbid.lower()] | python | def check_pdb_status(pdbid):
"""Returns the status and up-to-date entry in the PDB for a given PDB ID"""
url = 'http://www.rcsb.org/pdb/rest/idStatus?structureId=%s' % pdbid
xmlf = urlopen(url)
xml = et.parse(xmlf)
xmlf.close()
status = None
current_pdbid = pdbid
for df in xml.xpath('//record'):
status = df.attrib['status'] # Status of an entry can be either 'UNKWOWN', 'OBSOLETE', or 'CURRENT'
if status == 'OBSOLETE':
current_pdbid = df.attrib['replacedBy'] # Contains the up-to-date PDB ID for obsolete entries
return [status, current_pdbid.lower()] | Returns the status and up-to-date entry in the PDB for a given PDB ID | https://github.com/ssalentin/plip/blob/906c8d36463689779b403f6c2c9ed06174acaf9a/plip/modules/webservices.py#L22-L34 |
ssalentin/plip | plip/modules/webservices.py | fetch_pdb | def fetch_pdb(pdbid):
"""Get the newest entry from the RCSB server for the given PDB ID. Exits with '1' if PDB ID is invalid."""
pdbid = pdbid.lower()
write_message('\nChecking status of PDB ID %s ... ' % pdbid)
state, current_entry = check_pdb_status(pdbid) # Get state and current PDB ID
if state == 'OBSOLETE':
write_message('entry is obsolete, getting %s instead.\n' % current_entry)
elif state == 'CURRENT':
write_message('entry is up to date.\n')
elif state == 'UNKNOWN':
sysexit(3, 'Invalid PDB ID (Entry does not exist on PDB server)\n')
write_message('Downloading file from PDB ... ')
pdburl = 'http://www.rcsb.org/pdb/files/%s.pdb' % current_entry # Get URL for current entry
try:
pdbfile = urlopen(pdburl).read().decode()
# If no PDB file is available, a text is now shown with "We're sorry, but ..."
# Could previously be distinguished by an HTTP error
if 'sorry' in pdbfile:
sysexit(5, "No file in PDB format available from wwPDB for the given PDB ID.\n")
except HTTPError:
sysexit(5, "No file in PDB format available from wwPDB for the given PDB ID.\n")
return [pdbfile, current_entry] | python | def fetch_pdb(pdbid):
"""Get the newest entry from the RCSB server for the given PDB ID. Exits with '1' if PDB ID is invalid."""
pdbid = pdbid.lower()
write_message('\nChecking status of PDB ID %s ... ' % pdbid)
state, current_entry = check_pdb_status(pdbid) # Get state and current PDB ID
if state == 'OBSOLETE':
write_message('entry is obsolete, getting %s instead.\n' % current_entry)
elif state == 'CURRENT':
write_message('entry is up to date.\n')
elif state == 'UNKNOWN':
sysexit(3, 'Invalid PDB ID (Entry does not exist on PDB server)\n')
write_message('Downloading file from PDB ... ')
pdburl = 'http://www.rcsb.org/pdb/files/%s.pdb' % current_entry # Get URL for current entry
try:
pdbfile = urlopen(pdburl).read().decode()
# If no PDB file is available, a text is now shown with "We're sorry, but ..."
# Could previously be distinguished by an HTTP error
if 'sorry' in pdbfile:
sysexit(5, "No file in PDB format available from wwPDB for the given PDB ID.\n")
except HTTPError:
sysexit(5, "No file in PDB format available from wwPDB for the given PDB ID.\n")
return [pdbfile, current_entry] | Get the newest entry from the RCSB server for the given PDB ID. Exits with '1' if PDB ID is invalid. | https://github.com/ssalentin/plip/blob/906c8d36463689779b403f6c2c9ed06174acaf9a/plip/modules/webservices.py#L37-L59 |
ella/ella | ella/positions/models.py | PositionBox | def PositionBox(position, *args, **kwargs):
" Delegate the boxing. "
obj = position.target
return getattr(position.target, 'box_class', Box)(obj, *args, **kwargs) | python | def PositionBox(position, *args, **kwargs):
" Delegate the boxing. "
obj = position.target
return getattr(position.target, 'box_class', Box)(obj, *args, **kwargs) | Delegate the boxing. | https://github.com/ella/ella/blob/4a1414991f649dc21c4b777dc6b41a922a13faa7/ella/positions/models.py#L57-L60 |
ella/ella | ella/positions/models.py | PositionManager.get_active_position | def get_active_position(self, category, name, nofallback=False):
"""
Get active position for given position name.
params:
category - Category model to look for
name - name of the position
nofallback - if True than do not fall back to parent
category if active position is not found for category
"""
now = timezone.now()
lookup = (Q(active_from__isnull=True) | Q(active_from__lte=now)) & \
(Q(active_till__isnull=True) | Q(active_till__gt=now))
while True:
try:
return self.get(lookup, category=category, name=name,
disabled=False)
except Position.DoesNotExist:
# if nofallback was specified, do not look into parent categories
if nofallback:
return False
# traverse the category tree to the top otherwise
category = category.tree_parent
# we reached the top and still haven't found the position - return
if category is None:
return False | python | def get_active_position(self, category, name, nofallback=False):
"""
Get active position for given position name.
params:
category - Category model to look for
name - name of the position
nofallback - if True than do not fall back to parent
category if active position is not found for category
"""
now = timezone.now()
lookup = (Q(active_from__isnull=True) | Q(active_from__lte=now)) & \
(Q(active_till__isnull=True) | Q(active_till__gt=now))
while True:
try:
return self.get(lookup, category=category, name=name,
disabled=False)
except Position.DoesNotExist:
# if nofallback was specified, do not look into parent categories
if nofallback:
return False
# traverse the category tree to the top otherwise
category = category.tree_parent
# we reached the top and still haven't found the position - return
if category is None:
return False | Get active position for given position name.
params:
category - Category model to look for
name - name of the position
nofallback - if True than do not fall back to parent
category if active position is not found for category | https://github.com/ella/ella/blob/4a1414991f649dc21c4b777dc6b41a922a13faa7/ella/positions/models.py#L26-L54 |
ella/ella | ella/positions/models.py | Position.render | def render(self, context, nodelist, box_type):
" Render the position. "
if not self.target:
if self.target_ct:
# broken Generic FK:
log.warning('Broken target for position with pk %r', self.pk)
return ''
try:
return Template(self.text, name="position-%s" % self.name).render(context)
except TemplateSyntaxError:
log.error('Broken definition for position with pk %r', self.pk)
return ''
if self.box_type:
box_type = self.box_type
if self.text:
nodelist = Template('%s\n%s' % (nodelist.render({}), self.text),
name="position-%s" % self.name).nodelist
b = self.box_class(self, box_type, nodelist)
return b.render(context) | python | def render(self, context, nodelist, box_type):
" Render the position. "
if not self.target:
if self.target_ct:
# broken Generic FK:
log.warning('Broken target for position with pk %r', self.pk)
return ''
try:
return Template(self.text, name="position-%s" % self.name).render(context)
except TemplateSyntaxError:
log.error('Broken definition for position with pk %r', self.pk)
return ''
if self.box_type:
box_type = self.box_type
if self.text:
nodelist = Template('%s\n%s' % (nodelist.render({}), self.text),
name="position-%s" % self.name).nodelist
b = self.box_class(self, box_type, nodelist)
return b.render(context) | Render the position. | https://github.com/ella/ella/blob/4a1414991f649dc21c4b777dc6b41a922a13faa7/ella/positions/models.py#L119-L139 |
ssalentin/plip | plip/modules/pymolplip.py | PyMOLVisualizer.set_initial_representations | def set_initial_representations(self):
"""General settings for PyMOL"""
self.standard_settings()
cmd.set('dash_gap', 0) # Show not dashes, but lines for the pliprofiler
cmd.set('ray_shadow', 0) # Turn on ray shadows for clearer ray-traced images
cmd.set('cartoon_color', 'mylightblue')
# Set clipping planes for full view
cmd.clip('far', -1000)
cmd.clip('near', 1000) | python | def set_initial_representations(self):
"""General settings for PyMOL"""
self.standard_settings()
cmd.set('dash_gap', 0) # Show not dashes, but lines for the pliprofiler
cmd.set('ray_shadow', 0) # Turn on ray shadows for clearer ray-traced images
cmd.set('cartoon_color', 'mylightblue')
# Set clipping planes for full view
cmd.clip('far', -1000)
cmd.clip('near', 1000) | General settings for PyMOL | https://github.com/ssalentin/plip/blob/906c8d36463689779b403f6c2c9ed06174acaf9a/plip/modules/pymolplip.py#L24-L33 |
ssalentin/plip | plip/modules/pymolplip.py | PyMOLVisualizer.standard_settings | def standard_settings(self):
"""Sets up standard settings for a nice visualization."""
cmd.set('bg_rgb', [1.0, 1.0, 1.0]) # White background
cmd.set('depth_cue', 0) # Turn off depth cueing (no fog)
cmd.set('cartoon_side_chain_helper', 1) # Improve combined visualization of sticks and cartoon
cmd.set('cartoon_fancy_helices', 1) # Nicer visualization of helices (using tapered ends)
cmd.set('transparency_mode', 1) # Turn on multilayer transparency
cmd.set('dash_radius', 0.05)
self.set_custom_colorset() | python | def standard_settings(self):
"""Sets up standard settings for a nice visualization."""
cmd.set('bg_rgb', [1.0, 1.0, 1.0]) # White background
cmd.set('depth_cue', 0) # Turn off depth cueing (no fog)
cmd.set('cartoon_side_chain_helper', 1) # Improve combined visualization of sticks and cartoon
cmd.set('cartoon_fancy_helices', 1) # Nicer visualization of helices (using tapered ends)
cmd.set('transparency_mode', 1) # Turn on multilayer transparency
cmd.set('dash_radius', 0.05)
self.set_custom_colorset() | Sets up standard settings for a nice visualization. | https://github.com/ssalentin/plip/blob/906c8d36463689779b403f6c2c9ed06174acaf9a/plip/modules/pymolplip.py#L46-L54 |
ssalentin/plip | plip/modules/pymolplip.py | PyMOLVisualizer.set_custom_colorset | def set_custom_colorset(self):
"""Defines a colorset with matching colors. Provided by Joachim."""
cmd.set_color('myorange', '[253, 174, 97]')
cmd.set_color('mygreen', '[171, 221, 164]')
cmd.set_color('myred', '[215, 25, 28]')
cmd.set_color('myblue', '[43, 131, 186]')
cmd.set_color('mylightblue', '[158, 202, 225]')
cmd.set_color('mylightgreen', '[229, 245, 224]') | python | def set_custom_colorset(self):
"""Defines a colorset with matching colors. Provided by Joachim."""
cmd.set_color('myorange', '[253, 174, 97]')
cmd.set_color('mygreen', '[171, 221, 164]')
cmd.set_color('myred', '[215, 25, 28]')
cmd.set_color('myblue', '[43, 131, 186]')
cmd.set_color('mylightblue', '[158, 202, 225]')
cmd.set_color('mylightgreen', '[229, 245, 224]') | Defines a colorset with matching colors. Provided by Joachim. | https://github.com/ssalentin/plip/blob/906c8d36463689779b403f6c2c9ed06174acaf9a/plip/modules/pymolplip.py#L56-L63 |
ssalentin/plip | plip/modules/pymolplip.py | PyMOLVisualizer.show_hydrophobic | def show_hydrophobic(self):
"""Visualizes hydrophobic contacts."""
hydroph = self.plcomplex.hydrophobic_contacts
if not len(hydroph.bs_ids) == 0:
self.select_by_ids('Hydrophobic-P', hydroph.bs_ids, restrict=self.protname)
self.select_by_ids('Hydrophobic-L', hydroph.lig_ids, restrict=self.ligname)
for i in hydroph.pairs_ids:
cmd.select('tmp_bs', 'id %i & %s' % (i[0], self.protname))
cmd.select('tmp_lig', 'id %i & %s' % (i[1], self.ligname))
cmd.distance('Hydrophobic', 'tmp_bs', 'tmp_lig')
if self.object_exists('Hydrophobic'):
cmd.set('dash_gap', 0.5, 'Hydrophobic')
cmd.set('dash_color', 'grey50', 'Hydrophobic')
else:
cmd.select('Hydrophobic-P', 'None') | python | def show_hydrophobic(self):
"""Visualizes hydrophobic contacts."""
hydroph = self.plcomplex.hydrophobic_contacts
if not len(hydroph.bs_ids) == 0:
self.select_by_ids('Hydrophobic-P', hydroph.bs_ids, restrict=self.protname)
self.select_by_ids('Hydrophobic-L', hydroph.lig_ids, restrict=self.ligname)
for i in hydroph.pairs_ids:
cmd.select('tmp_bs', 'id %i & %s' % (i[0], self.protname))
cmd.select('tmp_lig', 'id %i & %s' % (i[1], self.ligname))
cmd.distance('Hydrophobic', 'tmp_bs', 'tmp_lig')
if self.object_exists('Hydrophobic'):
cmd.set('dash_gap', 0.5, 'Hydrophobic')
cmd.set('dash_color', 'grey50', 'Hydrophobic')
else:
cmd.select('Hydrophobic-P', 'None') | Visualizes hydrophobic contacts. | https://github.com/ssalentin/plip/blob/906c8d36463689779b403f6c2c9ed06174acaf9a/plip/modules/pymolplip.py#L83-L98 |
ssalentin/plip | plip/modules/pymolplip.py | PyMOLVisualizer.show_hbonds | def show_hbonds(self):
"""Visualizes hydrogen bonds."""
hbonds = self.plcomplex.hbonds
for group in [['HBondDonor-P', hbonds.prot_don_id],
['HBondAccept-P', hbonds.prot_acc_id]]:
if not len(group[1]) == 0:
self.select_by_ids(group[0], group[1], restrict=self.protname)
for group in [['HBondDonor-L', hbonds.lig_don_id],
['HBondAccept-L', hbonds.lig_acc_id]]:
if not len(group[1]) == 0:
self.select_by_ids(group[0], group[1], restrict=self.ligname)
for i in hbonds.ldon_id:
cmd.select('tmp_bs', 'id %i & %s' % (i[0], self.protname))
cmd.select('tmp_lig', 'id %i & %s' % (i[1], self.ligname))
cmd.distance('HBonds', 'tmp_bs', 'tmp_lig')
for i in hbonds.pdon_id:
cmd.select('tmp_bs', 'id %i & %s' % (i[1], self.protname))
cmd.select('tmp_lig', 'id %i & %s' % (i[0], self.ligname))
cmd.distance('HBonds', 'tmp_bs', 'tmp_lig')
if self.object_exists('HBonds'):
cmd.set('dash_color', 'blue', 'HBonds') | python | def show_hbonds(self):
"""Visualizes hydrogen bonds."""
hbonds = self.plcomplex.hbonds
for group in [['HBondDonor-P', hbonds.prot_don_id],
['HBondAccept-P', hbonds.prot_acc_id]]:
if not len(group[1]) == 0:
self.select_by_ids(group[0], group[1], restrict=self.protname)
for group in [['HBondDonor-L', hbonds.lig_don_id],
['HBondAccept-L', hbonds.lig_acc_id]]:
if not len(group[1]) == 0:
self.select_by_ids(group[0], group[1], restrict=self.ligname)
for i in hbonds.ldon_id:
cmd.select('tmp_bs', 'id %i & %s' % (i[0], self.protname))
cmd.select('tmp_lig', 'id %i & %s' % (i[1], self.ligname))
cmd.distance('HBonds', 'tmp_bs', 'tmp_lig')
for i in hbonds.pdon_id:
cmd.select('tmp_bs', 'id %i & %s' % (i[1], self.protname))
cmd.select('tmp_lig', 'id %i & %s' % (i[0], self.ligname))
cmd.distance('HBonds', 'tmp_bs', 'tmp_lig')
if self.object_exists('HBonds'):
cmd.set('dash_color', 'blue', 'HBonds') | Visualizes hydrogen bonds. | https://github.com/ssalentin/plip/blob/906c8d36463689779b403f6c2c9ed06174acaf9a/plip/modules/pymolplip.py#L100-L120 |
ssalentin/plip | plip/modules/pymolplip.py | PyMOLVisualizer.show_halogen | def show_halogen(self):
"""Visualize halogen bonds."""
halogen = self.plcomplex.halogen_bonds
all_don_x, all_acc_o = [], []
for h in halogen:
all_don_x.append(h.don_id)
all_acc_o.append(h.acc_id)
cmd.select('tmp_bs', 'id %i & %s' % (h.acc_id, self.protname))
cmd.select('tmp_lig', 'id %i & %s' % (h.don_id, self.ligname))
cmd.distance('HalogenBonds', 'tmp_bs', 'tmp_lig')
if not len(all_acc_o) == 0:
self.select_by_ids('HalogenAccept', all_acc_o, restrict=self.protname)
self.select_by_ids('HalogenDonor', all_don_x, restrict=self.ligname)
if self.object_exists('HalogenBonds'):
cmd.set('dash_color', 'greencyan', 'HalogenBonds') | python | def show_halogen(self):
"""Visualize halogen bonds."""
halogen = self.plcomplex.halogen_bonds
all_don_x, all_acc_o = [], []
for h in halogen:
all_don_x.append(h.don_id)
all_acc_o.append(h.acc_id)
cmd.select('tmp_bs', 'id %i & %s' % (h.acc_id, self.protname))
cmd.select('tmp_lig', 'id %i & %s' % (h.don_id, self.ligname))
cmd.distance('HalogenBonds', 'tmp_bs', 'tmp_lig')
if not len(all_acc_o) == 0:
self.select_by_ids('HalogenAccept', all_acc_o, restrict=self.protname)
self.select_by_ids('HalogenDonor', all_don_x, restrict=self.ligname)
if self.object_exists('HalogenBonds'):
cmd.set('dash_color', 'greencyan', 'HalogenBonds') | Visualize halogen bonds. | https://github.com/ssalentin/plip/blob/906c8d36463689779b403f6c2c9ed06174acaf9a/plip/modules/pymolplip.py#L122-L137 |
ssalentin/plip | plip/modules/pymolplip.py | PyMOLVisualizer.show_stacking | def show_stacking(self):
"""Visualize pi-stacking interactions."""
stacks = self.plcomplex.pistacking
for i, stack in enumerate(stacks):
pires_ids = '+'.join(map(str, stack.proteinring_atoms))
pilig_ids = '+'.join(map(str, stack.ligandring_atoms))
cmd.select('StackRings-P', 'StackRings-P or (id %s & %s)' % (pires_ids, self.protname))
cmd.select('StackRings-L', 'StackRings-L or (id %s & %s)' % (pilig_ids, self.ligname))
cmd.select('StackRings-P', 'byres StackRings-P')
cmd.show('sticks', 'StackRings-P')
cmd.pseudoatom('ps-pistack-1-%i' % i, pos=stack.proteinring_center)
cmd.pseudoatom('ps-pistack-2-%i' % i, pos=stack.ligandring_center)
cmd.pseudoatom('Centroids-P', pos=stack.proteinring_center)
cmd.pseudoatom('Centroids-L', pos=stack.ligandring_center)
if stack.type == 'P':
cmd.distance('PiStackingP', 'ps-pistack-1-%i' % i, 'ps-pistack-2-%i' % i)
if stack.type == 'T':
cmd.distance('PiStackingT', 'ps-pistack-1-%i' % i, 'ps-pistack-2-%i' % i)
if self.object_exists('PiStackingP'):
cmd.set('dash_color', 'green', 'PiStackingP')
cmd.set('dash_gap', 0.3, 'PiStackingP')
cmd.set('dash_length', 0.6, 'PiStackingP')
if self.object_exists('PiStackingT'):
cmd.set('dash_color', 'smudge', 'PiStackingT')
cmd.set('dash_gap', 0.3, 'PiStackingT')
cmd.set('dash_length', 0.6, 'PiStackingT') | python | def show_stacking(self):
"""Visualize pi-stacking interactions."""
stacks = self.plcomplex.pistacking
for i, stack in enumerate(stacks):
pires_ids = '+'.join(map(str, stack.proteinring_atoms))
pilig_ids = '+'.join(map(str, stack.ligandring_atoms))
cmd.select('StackRings-P', 'StackRings-P or (id %s & %s)' % (pires_ids, self.protname))
cmd.select('StackRings-L', 'StackRings-L or (id %s & %s)' % (pilig_ids, self.ligname))
cmd.select('StackRings-P', 'byres StackRings-P')
cmd.show('sticks', 'StackRings-P')
cmd.pseudoatom('ps-pistack-1-%i' % i, pos=stack.proteinring_center)
cmd.pseudoatom('ps-pistack-2-%i' % i, pos=stack.ligandring_center)
cmd.pseudoatom('Centroids-P', pos=stack.proteinring_center)
cmd.pseudoatom('Centroids-L', pos=stack.ligandring_center)
if stack.type == 'P':
cmd.distance('PiStackingP', 'ps-pistack-1-%i' % i, 'ps-pistack-2-%i' % i)
if stack.type == 'T':
cmd.distance('PiStackingT', 'ps-pistack-1-%i' % i, 'ps-pistack-2-%i' % i)
if self.object_exists('PiStackingP'):
cmd.set('dash_color', 'green', 'PiStackingP')
cmd.set('dash_gap', 0.3, 'PiStackingP')
cmd.set('dash_length', 0.6, 'PiStackingP')
if self.object_exists('PiStackingT'):
cmd.set('dash_color', 'smudge', 'PiStackingT')
cmd.set('dash_gap', 0.3, 'PiStackingT')
cmd.set('dash_length', 0.6, 'PiStackingT') | Visualize pi-stacking interactions. | https://github.com/ssalentin/plip/blob/906c8d36463689779b403f6c2c9ed06174acaf9a/plip/modules/pymolplip.py#L139-L166 |
ssalentin/plip | plip/modules/pymolplip.py | PyMOLVisualizer.show_cationpi | def show_cationpi(self):
"""Visualize cation-pi interactions."""
for i, p in enumerate(self.plcomplex.pication):
cmd.pseudoatom('ps-picat-1-%i' % i, pos=p.ring_center)
cmd.pseudoatom('ps-picat-2-%i' % i, pos=p.charge_center)
if p.protcharged:
cmd.pseudoatom('Chargecenter-P', pos=p.charge_center)
cmd.pseudoatom('Centroids-L', pos=p.ring_center)
pilig_ids = '+'.join(map(str, p.ring_atoms))
cmd.select('PiCatRing-L', 'PiCatRing-L or (id %s & %s)' % (pilig_ids, self.ligname))
for a in p.charge_atoms:
cmd.select('PosCharge-P', 'PosCharge-P or (id %i & %s)' % (a, self.protname))
else:
cmd.pseudoatom('Chargecenter-L', pos=p.charge_center)
cmd.pseudoatom('Centroids-P', pos=p.ring_center)
pires_ids = '+'.join(map(str, p.ring_atoms))
cmd.select('PiCatRing-P', 'PiCatRing-P or (id %s & %s)' % (pires_ids, self.protname))
for a in p.charge_atoms:
cmd.select('PosCharge-L', 'PosCharge-L or (id %i & %s)' % (a, self.ligname))
cmd.distance('PiCation', 'ps-picat-1-%i' % i, 'ps-picat-2-%i' % i)
if self.object_exists('PiCation'):
cmd.set('dash_color', 'orange', 'PiCation')
cmd.set('dash_gap', 0.3, 'PiCation')
cmd.set('dash_length', 0.6, 'PiCation') | python | def show_cationpi(self):
"""Visualize cation-pi interactions."""
for i, p in enumerate(self.plcomplex.pication):
cmd.pseudoatom('ps-picat-1-%i' % i, pos=p.ring_center)
cmd.pseudoatom('ps-picat-2-%i' % i, pos=p.charge_center)
if p.protcharged:
cmd.pseudoatom('Chargecenter-P', pos=p.charge_center)
cmd.pseudoatom('Centroids-L', pos=p.ring_center)
pilig_ids = '+'.join(map(str, p.ring_atoms))
cmd.select('PiCatRing-L', 'PiCatRing-L or (id %s & %s)' % (pilig_ids, self.ligname))
for a in p.charge_atoms:
cmd.select('PosCharge-P', 'PosCharge-P or (id %i & %s)' % (a, self.protname))
else:
cmd.pseudoatom('Chargecenter-L', pos=p.charge_center)
cmd.pseudoatom('Centroids-P', pos=p.ring_center)
pires_ids = '+'.join(map(str, p.ring_atoms))
cmd.select('PiCatRing-P', 'PiCatRing-P or (id %s & %s)' % (pires_ids, self.protname))
for a in p.charge_atoms:
cmd.select('PosCharge-L', 'PosCharge-L or (id %i & %s)' % (a, self.ligname))
cmd.distance('PiCation', 'ps-picat-1-%i' % i, 'ps-picat-2-%i' % i)
if self.object_exists('PiCation'):
cmd.set('dash_color', 'orange', 'PiCation')
cmd.set('dash_gap', 0.3, 'PiCation')
cmd.set('dash_length', 0.6, 'PiCation') | Visualize cation-pi interactions. | https://github.com/ssalentin/plip/blob/906c8d36463689779b403f6c2c9ed06174acaf9a/plip/modules/pymolplip.py#L168-L191 |
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