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if not current_user.is_admin: return error("Not authorized to edit users.", 401) if not db: return error('The ACP is not available in single-user mode.', 500) form = PermissionsForm() users = [] uids = db.hgetall('users').values() if request.method == 'POST': if not...
def acp_users_permissions()
Change user permissions.
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if path is not None: file_ = open(path, 'rb') elif file_ is not None: assert hasattr(file_, 'read') elif url is not None: file_ = urllib2.urlopen(url) if mime_type is None: mime_type = file_.headers.gettype() elif data is not None: file_ = cString...
def openXmlDocument(path=None, file_=None, data=None, url=None, mime_type=None)
**Factory function** Will guess what document type is best suited and return the appropriate document type. User must provide either ``path``, ``file_``, ``data`` or ``url`` parameter. :param path: file path in the local filesystem to a document. :param file_: a file (like) object to a document (m...
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# type: () -> bool try: # noinspection PyUnresolvedReferences from ccurl import Curl as CCurl except ImportError: return False else: # noinspection PyUnresolvedReferences from iota.crypto import Curl return issubclass(Curl, CCurl)
def is_installed()
Returns whether the C extension is installed correctly.
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"Map a key name to a specific comparison function" if '__' not in key: # If no __ exists, default to doing an "exact" comparison key, comp = key, 'exact' else: key, comp = key.rsplit('__', 1) # Check if comp is valid if hasattr(Compare, comp): return getattr(Compare, ...
def make_compare(key, value, obj)
Map a key name to a specific comparison function
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if not hasattr(self, '_array'): self._array = self.load_data() return self._array
def array(self)
Data as a [`numpy.ndarray`][1] in the form #!python [ [ x1, x2, x3, ... ], [ y1, y2, y3, ...] ] By default, if unset, this will be set on first access by calling `scipy_data_fitting.Data.load_data`. When loaded from file, the...
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if not hasattr(self, '_error'): if any(v is not None for v in self.error_columns): self._error = self.load_error() else: return (None, None) return self._error
def error(self)
Error associated with the data as a two element tuple of the form `(x_error, y_error)`. Both `x_error` and `y_error` is a [`numpy.ndarray`][1] or `None`. The array dimensions depend on how the error is specified: 1. Symmetric constant error is a zero dimensional array: `error`. 2. Asy...
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if not hasattr(self, '_genfromtxt_args_error'): self._genfromtxt_args_error = self.genfromtxt_args.copy() return self._genfromtxt_args_error
def genfromtxt_args_error(self)
Passed as keyword arguments to [`numpy.genfromtxt`][1] when called by `scipy_data_fitting.Data.load_error`. Even if defined here, the `usecols` value will always be reset based on `scipy_data_fitting.Data.error_columns` before being passed to [`numpy.genfromtxt`][1]. If not set, this d...
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array = numpy.genfromtxt(self.path, **self.genfromtxt_args) for n, scale in enumerate(self.scale): array[n,:] *= self.scale[n] return array
def load_data(self)
Loads data from `scipy_data_fitting.Data.path` using [`numpy.genfromtxt`][1] and returns a [`numpy.ndarray`][2]. Data is scaled according to `scipy_data_fitting.Data.scale`. Arguments to [`numpy.genfromtxt`][1] are controlled by `scipy_data_fitting.Data.genfromtxt_args`. [1]: ...
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usecols = [] for v in self.error_columns: if v is None: pass elif isinstance(v, int): usecols.append(v) elif len(v) is 2: for n in v: usecols.append(n) self.genfromtxt_args_error['usecols'] = tuple(useco...
def load_error(self)
Loads error values from `scipy_data_fitting.Data.path` using [`numpy.genfromtxt`][1] and returns a two element tuple where each element is of a form described by cases 3 and 4 in `scipy_data_fitting.Data.error`. The columns to import are set by `scipy_data_fitting.Data.error_columns`. ...
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self.path.extend(args) self.qs.update(kwargs) return self
def mock_attr(self, *args, **kwargs)
Empty method to call to slurp up args and kwargs. `args` get pushed onto the url path. `kwargs` are converted to a query string and appended to the URL.
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for i in my_xrange(self._column_query_pos, self.pos): if self.text[i] == '\t': self._column += self.tab_size self._column -= self._column % self.tab_size else: self._column += 1 self._column_query_pos = self.pos ret...
def column(self)
Returns the zero based column number based on the current position of the parser.
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pos = self.pos + offset if pos >= self.end: return None return self.text[pos]
def peek(self, offset=0)
Looking forward in the input text without actually stepping the current position. returns None if the current position is at the end of the input.
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if self.peek() != c: self.error('Expected "%c"' % (c,)) self.skip_char()
def expect(self, c)
If the current position doesn't hold the specified c character then it raises an exception, otherwise it skips the specified character (moves the current position forward).
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listener.begin_parsing(self) try: self.init_text_parser(json_text) self.listener = listener c = self._skip_spaces_and_peek() if c == '{': if self.params.root_is_array: self.error('The root of the json is expect...
def parse(self, json_text, listener)
Parses the specified json_text and emits parser events to the listener. If root_is_array then the root element of the json has to be an array/list, otherwise the expected root is a json object/dict. In case of python2 the json_text can be either an utf8 encoded string or a unicode objec...
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while 1: # skipping spaces self.skip_chars(self.end, lambda x: x in self.spaces) c = self.peek() if not self.params.allow_comments: return c if c != '/': return c d = self.peek(1) if d ==...
def _skip_spaces_and_peek(self)
Skips all spaces and comments. :return: The first character that follows the skipped spaces and comments or None if the end of the json string has been reached.
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begin = self.pos for end in my_xrange(self.pos, self.end): if self.text[end] in self.spaces_and_special_chars: break else: end = self.end if begin == end: self.error('Expected a scalar here.') return self.text[begin:end...
def _parse_and_return_unquoted_string(self)
Parses a string that has no quotation marks so it doesn't contain any special characters and we don't have to interpret any escape sequences. :return: (string, quoted=False, end_of_string_pos)
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result = [] pos = self.pos + 1 segment_begin = pos my_chr = my_unichr if isinstance(self.text, my_unicode) else utf8chr while pos < self.end: c = self.text[pos] if c < ' ' and c != '\t': self.skip_to(pos) self.error...
def _parse_and_return_quoted_string(self)
Parses a string that has quotation marks so it may contain special characters and escape sequences. :return: (unescaped_string, quoted=True, end_of_string_pos)
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if default: default_q = ' [{0}]'.format(default) else: default_q = '' if sys.version_info[0] == 3: inp = input("{query}{default_q}: ".format( query=query, default_q=default_q)).strip() else: inp = raw_input("{query}{default_q}: ".format( query...
def ask(query, default=None)
Ask a question.
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if default is None: default_q = ' [y/n]' elif default is True: default_q = ' [Y/n]' elif default is False: default_q = ' [y/N]' if sys.version_info[0] == 3: inp = raw_input("{query}{default_q} ".format( query=query, default_q=default_q)).strip() else:...
def ask_yesno(query, default=None)
Ask a yes/no question.
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rev = int(self.db.get('site:rev')) if rev != self.revision and self.db.exists('site:rev'): timeline = self.db.lrange('site:timeline', 0, -1) self._timeline = [] for data in timeline: data = json.loads(data.decode('utf-8')) self...
def reload_site(self)
Reload the site from the database.
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setattr(self, '_' + name, [self._timeline[int(i)] for i in self.db.lrange('site:{0}'.format(name), 0, -1)])
def _read_indexlist(self, name)
Read a list of indexes.
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d = [self._site.timeline.index(p) for p in getattr(self._site, name)] self.db.delete('site:{0}'.format(name)) if d: self.db.rpush('site:{0}'.format(name), *d)
def _write_indexlist(self, name)
Write a list of indexes.
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while (self.db.exists('site:lock') and int(self.db.get('site:lock')) != 0): self.logger.info("Waiting for DB lock...") time.sleep(0.5) self.db.incr('site:lock') self.logger.info("Lock acquired.") self.logger.info("Scanning site...") ...
def scan_posts(self, really=True, ignore_quit=False, quiet=True)
Rescan the site.
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rev = int(self.db.get('site:rev')) if rev != self.revision: self.reload_site() return self._timeline
def timeline(self)
Get timeline, reloading the site if needed.
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rev = int(self.db.get('site:rev')) if rev != self.revision: self.reload_site() return self._posts
def posts(self)
Get posts, reloading the site if needed.
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rev = self.db.get('site:rev') if int(rev) != self.revision: self.reload_site() return self._all_posts
def all_posts(self)
Get all_posts, reloading the site if needed.
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rev = self.db.get('site:rev') if int(rev) != self.revision: self.reload_site() return self._pages
def pages(self)
Get pages, reloading the site if needed.
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parser = JSONParser(parser_params) listener = ObjectBuilderParserListener(object_builder_params) parser.parse(s, listener) return listener.result
def loads(s, parser_params=JSONParserParams(), object_builder_params=PythonObjectBuilderParams())
Loads a json string as a python object hierarchy just like the standard json.loads(). Unlike the standard json.loads() this function uses OrderedDict instances to represent json objects but the class of the dictionary to be used is configurable. :param s: The json string to load. :params parser_params: ...
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parser = JSONParser(parser_params) object_builder_params = ConfigObjectBuilderParams(string_to_scalar_converter=string_to_scalar_converter) listener = ObjectBuilderParserListener(object_builder_params) parser.parse(s, listener) return listener.result
def loads_config(s, parser_params=JSONParserParams(), string_to_scalar_converter=DefaultStringToScalarConverter())
Works similar to the loads() function but this one returns a json object hierarchy that wraps all json objects, arrays and scalars to provide a nice config query syntax. For example: my_config = loads_config(json_string) ip_address = my_config.servers.reverse_proxy.ip_address() port = my_config.serv...
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json_str = load_utf_text_file( file_, default_encoding=kwargs.pop('default_encoding', 'UTF-8'), use_utf8_strings=kwargs.pop('use_utf8_strings', True), ) return loads(json_str, *args, **kwargs)
def load(file_, *args, **kwargs)
Does exactly the same as loads() but instead of a json string this function receives the path to a file containing the json string or a file like object with a read() method. :param file_: Filename or a file like object with read() method. :param default_encoding: The encoding to be used if the file doe...
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json_str = load_utf_text_file( file_, default_encoding=kwargs.pop('default_encoding', 'UTF-8'), use_utf8_strings=kwargs.pop('use_utf8_strings', True), ) return loads_config(json_str, *args, **kwargs)
def load_config(file_, *args, **kwargs)
Does exactly the same as loads_config() but instead of a json string this function receives the path to a file containing the json string or a file like object with a read() method. :param file_: Filename or a file like object with read() method. :param default_encoding: The encoding to be used if the f...
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if not hasattr(self, '_options'): self._options = { 'fit_function': scipy.optimize.curve_fit, 'maxfev': 1000, } return self._options
def options(self)
Dictionary of options which affect the curve fitting algorithm. Must contain the key `fit_function` which must be set to the function that will perform the fit. All other options are passed as keyword arguments to the `fit_function`. The default options use `scipy.optimize.curve_fit`....
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if not hasattr(self, '_limits'): xmax = max(abs(self.data.array[0])) xmin = min(self.data.array[0]) x_error = self.data.error[0] if isinstance(x_error, numpy.ndarray): if x_error.ndim == 0: xmax = xmax + x_error if xmin < 0: ...
def limits(self)
Limits to use for the independent variable whenever creating a linespace, plot, etc. Defaults to `(-x, x)` where `x` is the largest absolute value of the data corresponding to the independent variable. If no such values are negative, defaults to `(0, x)` instead.
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variables = [] variables.extend(self.free_variables) variables.append(self.independent['symbol']) variables.extend([ param['symbol'] for param in self.fitting_parameters ]) variables.extend([ param['symbol'] for param in self.fixed_parameters ]) variables.extend(...
def all_variables(self)
A flat tuple of all symbols taken in order from the following: 1. `scipy_data_fitting.Fit.free_variables` 2. `scipy_data_fitting.Fit.independent` 3. `scipy_data_fitting.Fit.fitting_parameters` 4. `scipy_data_fitting.Fit.fixed_parameters` 5. `scipy_data_fitting.Fit.constants`
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values = [] values.extend([ prefix_factor(param) * param['value'] for param in self.fixed_parameters ]) values.extend([ prefix_factor(const) * get_constant(const['value']) for const in self.constants ]) return tuple(values)
def fixed_values(self)
A flat tuple of all values corresponding to `scipy_data_fitting.Fit.fixed_parameters` and `scipy_data_fitting.Fit.constants` after applying any prefixes. The values mimic the order of those lists.
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if not hasattr(self,'_function'): function = self.model.lambdify(self.expression, self.all_variables, **self.lambdify_options) self._function = lambda *x: function(*(x + self.fixed_values)) return self._function
def function(self)
The function passed to the `fit_function` specified in `scipy_data_fitting.Fit.options`, and used by `scipy_data_fitting.Fit.pointspace` to generate plots, etc. Its number of arguments and their order is determined by items 1, 2, and 3 as listed in `scipy_data_fitting.Fit.all_variables`. ...
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p0 = [] for param in self.fitting_parameters: opts = param['lmfit'].copy() if 'lmfit' in param else {} if 'min' in opts: opts['min'] = prefix_factor(param) * opts['min'] if 'max' in opts: opts['max'] = prefix_factor(param) * opts['max'] p0.append(...
def lmfit_parameters(self)
A [`lmfit.Parameters`][1] object built from `scipy_data_fitting.Fit.fitting_parameters`, see `scipy_data_fitting.Fit.parameters`. Each parameters is assigned a key of the form `p_00000`, `p_00001`, `p_00002`, etc. Thus, `sorted(self.lmfit_parameters)` will give the keys in the same orde...
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return lambda params, x, data, error: self.function(x, *self.lmfit_parameter_values(params)) - data
def lmfit_fcn2min(self)
The function to minimize when using [lmfit][1]. If overriding this, the replacement function must accept the following non-keyword arguments in this order (even if unused): 1. A [`lmfit.Parameters`][2] object. The value of each parameter must be passed appropriately to `scipy_data_f...
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if not hasattr(self,'_curve_fit'): options = self.options.copy() fit_function = options.pop('fit_function') independent_values = self.data.array[0] dependent_values = self.data.array[1] if fit_function == 'lmfit': self._curve_...
def curve_fit(self)
Fits `scipy_data_fitting.Fit.function` to the data and returns the output from the specified curve fit function. See `scipy_data_fitting.Fit.options` for details on how to control or override the the curve fitting algorithm.
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if hasattr(self,'_fitted_parameters'): return self._fitted_parameters if not self.fitting_parameters: return tuple() if self.options['fit_function'] == 'lmfit': return tuple( self.curve_fit.params[key].value for key in sorted(self.curve_fit.params) ) else: ...
def fitted_parameters(self)
A tuple of fitted values for the `scipy_data_fitting.Fit.fitting_parameters`. The values in this tuple are not scaled by the prefix, as they are passed back to `scipy_data_fitting.Fit.function`, e.g. in most standard use cases these would be the SI values. If no fitting parameters were...
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function = self.function fitted_parameters = self.fitted_parameters return lambda x: function(x, *fitted_parameters)
def fitted_function(self)
A function of the single independent variable after partially evaluating `scipy_data_fitting.Fit.function` at the `scipy_data_fitting.Fit.fitted_parameters`.
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quantity = quantity.copy() expression = self.model.replace(quantity.pop('expression'), self.replacements) variables = self.all_variables[len(self.free_variables) + 1:] function = self.model.lambdify(expression, variables, **self.lambdify_options) quantity['value'] = func...
def compute_quantity(self, quantity)
Processes a single quantity as described and used in `scipy_data_fitting.Fit.computed_quantities`.
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fitted_parameters = [] for (i, v) in enumerate(self.fitting_parameters): param = v.copy() param['value'] = self.fitted_parameters[i] * prefix_factor(param)**(-1) fitted_parameters.append(param) return fitted_parameters
def computed_fitting_parameters(self)
A list identical to what is set with `scipy_data_fitting.Fit.fitting_parameters`, but in each dictionary, the key `value` is added with the fitted value of the quantity. The reported value is scaled by the inverse prefix.
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return { 'name': self.name, 'description': self.description, 'independent': self.independent, 'dependent': self.dependent, 'quantities': self.computed_quantities, 'fixed_parameters': self.fixed_parameters, 'fitted_parameters': self.c...
def metadata(self)
A dictionary which summarizes the results of the fit: #!python { 'name': self.name, 'description': self.description, 'independent': self.independent, 'dependent': self.dependent, 'quantities': self.computed_quantiti...
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scale_array = numpy.array([ [prefix_factor(self.independent)**(-1)], [prefix_factor(self.dependent)**(-1)] ]) linspace = numpy.linspace(self.limits[0], self.limits[1], **kwargs) return { 'data': self.data.array * scale_array, 'fit': n...
def pointspace(self, **kwargs)
Returns a dictionary with the keys `data` and `fit`. `data` is just `scipy_data_fitting.Data.array`. `fit` is a two row [`numpy.ndarray`][1], the first row values correspond to the independent variable and are generated using [`numpy.linspace`][2]. The second row are the values of `sci...
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pointspace = self.pointspace(num=points) fit_points = numpy.dstack(pointspace['fit'])[0] data_points = numpy.dstack(pointspace['data'])[0] fit = [ [ point[0], point[1] ] for point in fit_points ] data = [ [ point[0], point[1] ] for point in data_points ] obj ...
def to_json(self, path, points=50, meta=None)
Write the results of the fit to a json file at `path`. `points` will define the length of the `fit` array. If `meta` is given, a `meta` key be added with the given value. The json object has the form #!text { 'data': [ [x1, y1], [x2, y2], ... ], ...
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return tuple( params[key].value for key in sorted(params) )
def lmfit_parameter_values(self, params)
`params` is a [`lmfit.Parameters`][1] object. Returns a tuple containing the values of the parameters in `params`. The order is determined by sorting the parameter keys alphabetically. [1]: http://lmfit.github.io/lmfit-py/parameters.html#the-parameters-class
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new_cells = [] for cell in nb.worksheets[0].cells: # Remove the pylab inline line. if "input" in cell and cell["input"].strip() == "%pylab inline": continue # Remove output resulting from the stream/trace method chaining. if "outputs" in cell: outputs...
def clean_for_doc(nb)
Cleans the notebook to be suitable for inclusion in the docs.
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for cell in nb.worksheets[0].cells: if 'outputs' in cell: cell['outputs'] = [] if 'prompt_number' in cell: cell['prompt_number'] = None return nb
def strip_output(nb)
strip the outputs from a notebook object
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self.timer.add_callback(func) self.timer.start()
def set_call_back(self, func)
sets callback function for updating the plot. in the callback function implement the logic of reading of serial input also the further processing of the signal if necessary has to be done in this callbak function.
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def func_wrapper(): func() try: self.manager.canvas.draw() except ValueError as ve: print(ve) pass except RuntimeError as RtE: print(RtE) pass except Excep...
def plot_self(self, func)
define your callback function with the decorator @plotter.plot_self. in the callback function set the data of lines in the plot using self.lines[i][j].set_data(your data)
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if not hasattr(cls, '_cache'): cls._cache = cls._all() return cls._cache
def all(cls)
Wrapper around _all() to cache and return all results of something >>> ec2.instances.all() [ ... ]
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things = cls.filter(**kwargs) if len(things) > 1: # Raise an exception if more than one object is matched raise cls.MultipleObjectsReturned elif len(things) == 0: # Rase an exception if no objects were matched raise cls.DoesNotExist ...
def get(cls, **kwargs)
Generic get() for one item only >>> ec2.instances.get(name='production-web-01') <Instance: ...>
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qs = cls.all() for key in kwargs: qs = filter(lambda i: make_compare(key, kwargs[key], i), qs) return qs
def filter(cls, **kwargs)
The meat. Filtering using Django model style syntax. All kwargs are translated into attributes on the underlying objects. If the attribute is not found, it looks for a similar key in the tags. There are a couple comparisons to check against as well: exact: check strict equa...
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'''Reconnect to redis. :return: Redis client instance :rettype: redis.Redis ''' if self.shared_client and Storage.storage: return Storage.storage storage = Redis( port=self.context.config.REDIS_RESULT_STORAGE_SERVER_PORT, host=self.c...
def reconnect_redis(self)
Reconnect to redis. :return: Redis client instance :rettype: redis.Redis
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'''Return a key for the current request url. :return: The storage key for the current url :rettype: string ''' path = "result:%s" % self.context.request.url if self.is_auto_webp(): path += '/webp' return path
def get_key_from_request(self)
Return a key for the current request url. :return: The storage key for the current url :rettype: string
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'''Return the TTL of the current request. :returns: The TTL value for the current request. :rtype: int ''' default_ttl = self.context.config.RESULT_STORAGE_EXPIRATION_SECONDS if self.context.request.max_age == 0: return self.context.request.max_age ...
def get_max_age(self)
Return the TTL of the current request. :returns: The TTL value for the current request. :rtype: int
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'''Save to redis :param bytes: Bytes to write to the storage. :return: Redis key for the current url :rettype: string ''' key = self.get_key_from_request() result_ttl = self.get_max_age() logger.debug( "[REDIS_RESULT_STORAGE] putting `{key}`...
def put(self, bytes)
Save to redis :param bytes: Bytes to write to the storage. :return: Redis key for the current url :rettype: string
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'''Get the item from redis.''' key = self.get_key_from_request() result = self.get_storage().get(key) return result if result else None
def get(self)
Get the item from redis.
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'''Return the last_updated time of the current request item :return: A DateTime object :rettype: datetetime.datetime ''' key = self.get_key_from_request() max_age = self.get_max_age() if max_age == 0: return datetime.fromtimestamp(Storage.start_time...
def last_updated(self)
Return the last_updated time of the current request item :return: A DateTime object :rettype: datetetime.datetime
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d = {} for key, val in l: d.setdefault(key, []).append(val) return d
def list_of_lists_to_dict(l)
Convert list of key,value lists to dict [['id', 1], ['id', 2], ['id', 3], ['foo': 4]] {'id': [1, 2, 3], 'foo': [4]}
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params = {} ''' m2m_request: {u'company[]': [u'["id", 1]'], u'professions[]': [u'["id", 2]', u'["id", 3]']} ''' m2m_request = {k: v for k, v in list(request.items()) if k.endswith('[]')} for k, v in list(m2m_request.items()): key = k[:-2] relation = getattr(obj...
def get_m2m_value(session, request, obj)
Set m2m value for model obj from request params like "group[]" :Parameters: - `session`: SQLAlchemy DBSession - `request`: request as dict - `obj`: model instance
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if not isinstance(number, integer_types): raise TypeError('number must be an integer') if number < 0: return '-' + dumps(-number) value = '' while number != 0: number, index = divmod(number, len(alphabet)) value = alphabet[index] + value return value or '0'
def dumps(number)
Dumps an integer into a base36 string. :param number: the 10-based integer. :returns: the base36 string.
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async def _acl_middleware_factory(app, handler): async def _middleware_handler(request): # Save the policy in the request request[GROUPS_KEY] = callback # Call the next handler in the chain return await handler(request) return _middleware_handl...
def acl_middleware(callback)
Returns a aiohttp_auth.acl middleware factory for use by the aiohttp application object. Args: callback: This is a callable which takes a user_id (as returned from the auth.get_auth function), and expects a sequence of permitted ACL groups to be returned. This can be a empty tup...
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acl_callback = request.get(GROUPS_KEY) if acl_callback is None: raise RuntimeError('acl_middleware not installed') user_id = await get_auth(request) groups = await acl_callback(user_id) if groups is None: return None user_groups = (Group.AuthenticatedUser, user_id) if user...
async def get_user_groups(request)
Returns the groups that the user in this request has access to. This function gets the user id from the auth.get_auth function, and passes it to the ACL callback function to get the groups. Args: request: aiohttp Request object Returns: If the ACL callback function returns None, this ...
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groups = await get_user_groups(request) if groups is None: return False for action, group, permissions in context: if group in groups: if permission in permissions: return action == Permission.Allow return False
async def get_permitted(request, permission, context)
Returns true if the one of the groups in the request has the requested permission. The function takes a request, a permission to check for and a context. A context is a sequence of ACL tuples which consist of a Allow/Deny action, a group, and a sequence of permissions for that ACL group. For example:: ...
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output = [] for item in input_list: if item not in output: output.append(item) return output
def unique(input_list)
Return a list of unique items (similar to set functionality). Parameters ---------- input_list : list A list containg some items that can occur more than once. Returns ------- list A list with only unique occurances of an item.
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return (np.array([atomic_mass[i.upper()] for i in elements]).sum())
def molecular_weight(elements)
Return molecular weight of a molecule. Parameters ---------- elements : numpy.ndarray An array of all elements (type: str) in a molecule. Returns ------- numpy.float64 A molecular weight of a molecule.
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mass = molecular_weight(elements) mass_array = np.array([[atomic_mass[i.upper()]] * 3 for i in elements]) mass_coordinates = coordinates * mass_array return (np.sum(mass_coordinates, axis=0) / np.array([mass, mass, mass]))
def center_of_mass(elements, coordinates)
Return the centre of mass (COM). Parameters ---------- elements : numpy.ndarray An array of all elements (type: str) in a molecule. coordinates : numpy.ndarray An array containing molecule's coordinates. Returns ------- numpy.ndarray An 1d array with coordinates of...
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if len(args) == 2: atom_list = [[ i[0], round(float(i[1]), 8), round(float(i[2]), 8), round(float(i[3]), 8), ] for i in np.concatenate( (args[0].reshape(-1, 1), args[1]), axis=1)] elif len(args) == 3: atom_list = [ ...
def compose_atom_list(*args)
Return an `atom list` from elements and/or atom ids and coordinates. An `atom list` is a special object that some pywindowfunctions uses. It is a nested list of lists with each individual list containing: 1. [[element, coordinates (x, y, z)], ...] 2. [[element, atom key, coordinates (x, y, z)...
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transpose = list(zip(*atom_list)) if len(transpose) == 4: elements = np.array(transpose[0]) array_a = np.array(transpose[1]).reshape(-1, 1) array_b = np.array(transpose[2]).reshape(-1, 1) array_c = np.array(transpose[3]).reshape(-1, 1) array_ab = np.concatenate((arra...
def decompose_atom_list(atom_list)
Return elements and/or atom ids and coordinates from an `atom list`. Depending on input type of an atom list (version 1 or 2) 1. [[element, coordinates (x, y, z)], ...] 2. [[element, atom key, coordinates (x, y, z)], ...] the function reverses what pywindow.utilities.compose_atom_list() do. ...
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split = list(atom_key) element = '' number = False count = 0 while number is False: element = "".join((element, split[count])) count += 1 if is_number(split[count]) is True: number = True # In case of for example Material Studio output, integers can also ...
def dlf_notation(atom_key)
Return element for atom key using DL_F notation.
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# warning for Ne, He, Na types overlap conflicts = ['ne', 'he', 'na'] if atom_key in conflicts: raise _AtomKeyConflict(( "One of the OPLS conflicting " "atom_keys has occured '{0}'. " "For how to solve this issue see the manual or " "MolecularSyst...
def opls_notation(atom_key)
Return element for OPLS forcefield atom key.
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load_funcs = { 'DLF': dlf_notation, 'DL_F': dlf_notation, 'OPLS': opls_notation, 'OPLSAA': opls_notation, 'OPLS2005': opls_notation, 'OPLS3': opls_notation, } if forcefield.upper() in load_funcs.keys(): return load_funcs[forcefield.upper()](atom_k...
def decipher_atom_key(atom_key, forcefield)
Return element for deciphered atom key. This functions checks if the forcfield specified by user is supported and passes the atom key to the appropriate function for deciphering. Parameters ---------- atom_key : str The atom key which is to be deciphered. forcefield : str The ...
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com = center_of_mass(elements, coordinates) com = np.array([com - com_adjust] * coordinates.shape[0]) return coordinates - com
def shift_com(elements, coordinates, com_adjust=np.zeros(3))
Return coordinates translated by some vector. Parameters ---------- elements : numpy.ndarray An array of all elements (type: str) in a molecule. coordinates : numpy.ndarray An array containing molecule's coordinates. com_adjust : numpy.ndarray (default = [0, 0, 0]) Returns ...
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atom_vdw_vertical = np.matrix( [[atomic_vdw_radius[i.upper()]] for i in elements]) atom_vdw_horizontal = np.matrix( [atomic_vdw_radius[i.upper()] for i in elements]) dist_matrix = euclidean_distances(coordinates, coordinates) vdw_matrix = atom_vdw_vertical + atom_vdw_horizontal ...
def max_dim(elements, coordinates)
Return the maximum diameter of a molecule. Parameters ---------- elements : numpy.ndarray An array of all elements (type: str) in a molecule. coordinates : numpy.ndarray An array containing molecule's coordinates. Returns -------
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if com is None: com = center_of_mass(elements, coordinates) atom_vdw = np.array([[atomic_vdw_radius[x.upper()]] for x in elements]) dist_matrix = euclidean_distances(coordinates, com.reshape(1, -1)) re_dist_matrix = dist_matrix - atom_vdw index = np.argmin(re_dist_matrix) pored = re...
def pore_diameter(elements, coordinates, com=None)
Return pore diameter of a molecule.
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elements, coordinates = params return (-pore_diameter(elements, coordinates, com)[0])
def correct_pore_diameter(com, *params)
Return negative of a pore diameter. (optimisation function).
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args = elements, coordinates if com is not None: pass else: com = center_of_mass(elements, coordinates) if bounds is None: pore_r = pore_diameter(elements, coordinates, com=com)[0] / 2 bounds = ( (com[0]-pore_r, com[0]+pore_r), (com[1]-pore_r,...
def opt_pore_diameter(elements, coordinates, bounds=None, com=None, **kwargs)
Return optimised pore diameter and it's COM.
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# First calculate COM for correction. com = centre_of_mass(elements, coordinates) # Correct the coordinates for the COM. coordinates = coordinates - com # Calculate diagonal and then other values of the matrix. diag = np.sum(coordinates**2, axis=0) xy = np.sum(coordinates[:, 0] * coordi...
def get_gyration_tensor(elements, coordinates)
Return the gyration tensor of a molecule. The gyration tensor should be invariant to the molecule's position. The known formulas for the gyration tensor have the correction for the centre of mass of the molecule, therefore, the coordinates are first corrected for the centre of mass and essentially shif...
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pow2 = coordinates**2 molecular_weight = np.array( [[atomic_mass[e.upper()]] for e in elements]) diag_1 = np.sum(molecular_weight * (pow2[:, 1] + pow2[:, 2])) diag_2 = np.sum(molecular_weight * (pow2[:, 0] + pow2[:, 2])) diag_3 = np.sum(molecular_weight * (pow2[:, 0] + pow2[:, 1])) ...
def get_inertia_tensor(elements, coordinates)
Return the tensor of inertia a molecule. Parameters ---------- elements : numpy.ndarray The array containing the molecule's elemental data. coordinates : numpy.ndarray The array containing the Cartesian coordinates of the molecule. Returns ------- numpy.ndarray Th...
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v = np.divide(vector, np.linalg.norm(vector)) return np.round(v, decimals=4)
def normalize_vector(vector)
Normalize a vector. A new vector is returned, the original vector is not modified. Parameters ---------- vector : np.array The vector to be normalized. Returns ------- np.array The normalized vector.
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axis = normalize_vector(axis) a = np.cos(angle / 2) b, c, d = axis * np.sin(angle / 2) e11 = np.square(a) + np.square(b) - np.square(c) - np.square(d) e12 = 2 * (b * c - a * d) e13 = 2 * (b * d + a * c) e21 = 2 * (b * c + a * d) e22 = np.square(a) + np.square(c) - np.square(b) - ...
def rotation_matrix_arbitrary_axis(angle, axis)
Return a rotation matrix of `angle` radians about `axis`. Parameters ---------- angle : int or float The size of the rotation in radians. axis : numpy.array A 3 element aray which represents a vector. The vector is the axis about which the rotation is carried out. Returns ...
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a_, b_, c_, alpha, beta, gamma = cryst # Convert angles from degrees to radians. r_alpha = np.deg2rad(alpha) r_beta = np.deg2rad(beta) r_gamma = np.deg2rad(gamma) # Calculate unit cell volume that is neccessary. volume = a_ * b_ * c_ * ( 1 - np.cos(r_alpha)**2 - np.cos(r_beta)**...
def unit_cell_to_lattice_array(cryst)
Return parallelpiped unit cell lattice matrix.
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cell_lengths = np.sqrt(np.sum(lattice_array**2, axis=0)) gamma_r = np.arccos(lattice_array[0][1] / cell_lengths[1]) beta_r = np.arccos(lattice_array[0][2] / cell_lengths[2]) alpha_r = np.arccos( lattice_array[1][2] * np.sin(gamma_r) / cell_lengths[2] + np.cos(beta_r) * np.cos(gamma_...
def lattice_array_to_unit_cell(lattice_array)
Return crystallographic param. from unit cell lattice matrix.
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deorthogonalisation_M = np.matrix(np.linalg.inv(lattice_array)) fractional = deorthogonalisation_M * coordinate.reshape(-1, 1) return np.array(fractional.reshape(1, -1))
def fractional_from_cartesian(coordinate, lattice_array)
Return a fractional coordinate from a cartesian one.
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orthogonalisation_M = np.matrix(lattice_array) orthogonal = orthogonalisation_M * coordinate.reshape(-1, 1) return np.array(orthogonal.reshape(1, -1))
def cartisian_from_fractional(coordinate, lattice_array)
Return cartesian coordinate from a fractional one.
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frac_coordinates = deepcopy(coordinates) for coord in range(frac_coordinates.shape[0]): frac_coordinates[coord] = fractional_from_cartesian( frac_coordinates[coord], lattice_array) return frac_coordinates
def cart2frac_all(coordinates, lattice_array)
Convert all cartesian coordinates to fractional.
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coordinates = deepcopy(frac_coordinates) for coord in range(coordinates.shape[0]): coordinates[coord] = cartisian_from_fractional(coordinates[coord], lattice_array) return coordinates
def frac2cart_all(frac_coordinates, lattice_array)
Convert all fractional coordinates to cartesian.
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if 'lattice' not in system.keys(): matrix = unit_cell_to_lattice_array(system['unit_cell']) else: matrix = system['lattice'] coordinates = deepcopy(system['coordinates']) multiplication_matrices = [] for a_ in range(supercell[0][0], supercell[0][1] + 1): for b_ in range(...
def create_supercell(system, supercell=[[-1, 1], [-1, 1], [-1, 1]])
Create a supercell.
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first_step = abs(x[0] * y[0] + x[1] * y[1] + x[2] * y[2]) / ( np.sqrt(x[0]**2 + x[1]**2 + x[2]**2) * np.sqrt(y[0]**2 + y[1]**2 + y[2]**2)) second_step = np.arccos(first_step) return (second_step)
def angle_between_vectors(x, y)
Calculate the angle between two vectors x and y.
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# Calculate number of chunks if vector length is divided by increment. chunks = int(np.linalg.norm(vector) // increment) # Create a single chunk. chunk = vector / chunks # Calculate set of points on vector's path every increment. vector_pathway = np.array([chunk * i for i in range(chunks + ...
def vector_analysis(vector, coordinates, elements_vdw, increment=1.0)
Analyse a sampling vector's path for window analysis purpose.
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z, elements, coordinates = args window_com = np.array([xy[0], xy[1], z]) return -pore_diameter(elements, coordinates, com=window_com)[0]
def optimise_xy(xy, *args)
Return negative pore diameter for x and y coordinates optimisation.
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x, y, elements, coordinates = args window_com = np.array([x, y, z]) return pore_diameter(elements, coordinates, com=window_com)[0]
def optimise_z(z, *args)
Return pore diameter for coordinates optimisation in z direction.
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# Copy the coordinates as will perform many opertaions on them coordinates = deepcopy(coordinates) # Center of our cartesian system is always at origin origin = np.array([0, 0, 0]) # Initial center of mass to reverse translation at the end initial_com = center_of_mass(elements, coordinates)...
def find_average_diameter(elements, coordinates, adjust=1, increment=0.1, processes=None, **kwargs)
Return average diameter for a molecule.
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# Copy the coordinates as will perform many opertaions on them coordinates = deepcopy(coordinates) # Center of our cartesian system is always at origin origin = np.array([0, 0, 0]) # Initial center of mass to reverse translation at the end initial_com = center_of_mass(elements, coordinates)...
def calculate_pore_shape(elements, coordinates, adjust=1, increment=0.1, **kwargs)
Return average diameter for a molecule.
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res = p * (p - 1.0) / 4.0 * log(pi) for ii in range(1, p+1): res += gammaln(a + (1.0 - ii) / 2.0) return res
def lpgamma(p, a)
Multidimensional gamma / partial gamma function Parameters ---------- p : int something.... a : float something.... Returns ------- Multidimensional gamma / partial gamma function
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if n == 1: return self._rand1() else: out = np.empty((n, self._p, self._p)) for i in range(n): out[i] = self._rand1() return out
def rand(self, n=1)
Generate random samples from the distribution Parameters ---------- n : int, optional(default=1) The number of samples to generate Returns ------- out : array_like The generated samples
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"the logarithm of normalizing constant in pdf" h_df = self.df / 2 p, S = self._p, self.S return h_df * (logdet(S) + p * logtwo) + lpgamma(p, h_df)
def _c0(self)
the logarithm of normalizing constant in pdf
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p, df = self._p, self.df A = np.zeros((p, p)) for i in range(p): A[i, i] = sqrt(st.chi2.rvs(df - i)) for j in range(p-1): for i in range(j+1, p): A[i, j] = np.random.randn() return A
def _genA(self)
Generate the matrix A in the Bartlett decomposition A is a lower triangular matrix, with A(i, j) ~ sqrt of Chisq(df - i + 1) when i == j ~ Normal() when i > j
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