Source code for pysb.core

import sys
import os
import errno
import warnings
import inspect
import re
import collections
import weakref
import copy
import itertools
import sympy
import numpy as np
import scipy.sparse
import networkx as nx

try:
    reload
except NameError:
    from imp import reload
try:
    basestring
except NameError:
    # Under Python 3, do not pretend that bytes are a valid string
    basestring = str
    long = int


[docs]def MatchOnce(pattern): """Make a ComplexPattern match-once.""" cp = as_complex_pattern(pattern).copy() cp.match_once = True return cp
# A module may define a global with this name (_pysb_doctest_...) to request # that SelfExporter not issue any ModelExistsWarnings from doctests defined # therein. (This is the best method we could come up with to manage this # behavior, as doctest doesn't offer per-doctest setup/teardown.) _SUPPRESS_MEW = '_pysb_doctest_suppress_modelexistswarning'
[docs]class SelfExporter(object): """ Make model components appear in the calling module's namespace. This class is for pysb internal use only. Do not construct any instances. """ do_export = True default_model = None target_globals = None # the globals dict to which we'll export our symbols target_module = None # the module to which we've exported
[docs] @staticmethod def export(obj): """Export an object by name and add it to the default model.""" if not SelfExporter.do_export: return if not isinstance(obj, (Model, Component)): raise Exception("%s is not a type that is understood by SelfExporter" % str(type(obj))) # determine the module from which we were called (we need to do this here so we can # calculate stacklevel for use in the warning at the bottom of this method) cur_module = inspect.getmodule(inspect.currentframe()) caller_frame = inspect.currentframe() # walk up through the stack until we hit a different module stacklevel = 1 while inspect.getmodule(caller_frame) == cur_module: stacklevel += 1 caller_frame = caller_frame.f_back # use obj's name as the symbol to export it to (unless modified below) export_name = obj.name if isinstance(obj, Model): new_target_module = inspect.getmodule(caller_frame) if SelfExporter.default_model is not None \ and new_target_module is SelfExporter.target_module: # Warn, unless running a doctest whose containing module set the # magic global which tells us to suppress it. if not ( caller_frame.f_code.co_filename.startswith('<doctest ') and caller_frame.f_globals.get(_SUPPRESS_MEW)): warnings.warn("Redefining model! (You can probably ignore " "this if you are running code interactively)", ModelExistsWarning, stacklevel) SelfExporter.cleanup() SelfExporter.target_module = new_target_module SelfExporter.target_globals = caller_frame.f_globals SelfExporter.default_model = obj # if not set, assign model's name from the module it lives in. very sneaky and fragile. if obj.name is None: if SelfExporter.target_module == sys.modules['__main__']: # user ran model .py directly model_path = inspect.getfile(sys.modules['__main__']) model_filename = os.path.basename(model_path) module_name = re.sub(r'\.py$', '', model_filename) elif SelfExporter.target_module is not None: # model is imported by some other script (typical case) module_name = SelfExporter.target_module.__name__ else: # user is defining a model interactively (not really supported, but we'll try) module_name = '_interactive_' obj.name = module_name # internal name for identification export_name = 'model' # symbol name for export elif isinstance(obj, Component): if SelfExporter.default_model is None: raise ModelNotDefinedError SelfExporter.default_model.add_component(obj) # load obj into target namespace under obj.name if export_name in SelfExporter.target_globals: warnings.warn("'%s' already defined" % (export_name), SymbolExistsWarning, stacklevel) SelfExporter.target_globals[export_name] = obj
[docs] @staticmethod def add_initial(initial): """Add an Initial to the default model.""" if not SelfExporter.do_export: return if not isinstance(initial, Initial): raise ValueError("initial must be an Initial object") if SelfExporter.default_model is None: raise ModelNotDefinedError SelfExporter.default_model.add_initial(initial)
[docs] @staticmethod def cleanup(): """Delete previously exported symbols.""" if SelfExporter.default_model is None: return for name in [c.name for c in SelfExporter.default_model.all_components()] + ['model']: if name in SelfExporter.target_globals: del SelfExporter.target_globals[name] SelfExporter.default_model = None SelfExporter.target_globals = None SelfExporter.target_module = None
[docs] @staticmethod def rename(obj, new_name): """Rename a previously exported symbol""" if new_name in SelfExporter.target_globals: msg = "'%s' already defined" % new_name warnings.warn(msg, SymbolExistsWarning, 2) if obj.name in SelfExporter.target_globals: obj = SelfExporter.target_globals[obj.name] SelfExporter.target_globals[new_name] = obj del SelfExporter.target_globals[obj.name] else: raise ValueError("Could not find object in global namespace by its" "name '%s'" % obj.name)
[docs]class Component(object): """ The base class for all the named things contained within a model. Parameters ---------- name : string Name of the component. Must be unique within the containing model. Attributes ---------- name : string Name of the component. model : weakref(Model) Containing model. """ _VARIABLE_NAME_REGEX = re.compile(r'[_a-z][_a-z0-9]*\Z', re.IGNORECASE) def __init__(self, name, _export=True): if not self._VARIABLE_NAME_REGEX.match(name): raise InvalidComponentNameError(name) self.name = name self.model = None # to be set in Model.add_component self._export = _export if self._export: self._do_export() # Try to find calling module by walking the stack self._modules = [] self._function = None # We assume we're dealing with Component subclasses here frame = inspect.currentframe().f_back while frame is not None: mod_name = frame.f_globals.get('__name__', '__unnamed__') if mod_name in ['IPython.core.interactiveshell', '__main__']: break if mod_name != 'pysb.core' and not \ mod_name.startswith('importlib.'): self._modules.append(mod_name) if self._function is None: if mod_name == 'pysb.macros': self._function = frame.f_back.f_code.co_name else: self._function = frame.f_code.co_name frame = frame.f_back def __getstate__(self): # clear the weakref to parent model (restored in Model.__setstate__) state = self.__dict__.copy() state.pop('model', None) # Force _export to False; we don't want the unpickling process to # trigger SelfExporter.export! state['_export'] = False return state def _do_export(self): try: SelfExporter.export(self) except ComponentDuplicateNameError as e: # re-raise to hide the stack trace below this point -- it's irrelevant to the user # and makes the error harder to understand raise e
[docs] def rename(self, new_name): """Change component's name. This is typically only needed when deriving one model from another and it would be desirable to change a component's name in the derived model.""" if self.model: self.model()._rename_component(self, new_name) if self._export: SelfExporter.rename(self, new_name) self.name = new_name
[docs]class Monomer(Component): """ Model component representing a protein or other molecule. Parameters ---------- sites : list of strings, optional Names of the sites. site_states : dict of string => string, optional Allowable states for sites. Keys are sites and values are lists of states. Sites which only take part in bond formation and never take on a state may be omitted. Attributes ---------- Identical to Parameters (see above). Notes ----- A Monomer instance may be \"called\" like a function to produce a MonomerPattern, as syntactic sugar to approximate rule-based modeling language syntax. It is typically called with keyword arguments where the arg names are sites and values are site conditions such as bond numbers or states (see the Notes section of the :py:class:`MonomerPattern` documentation for details). To help in situations where kwargs are unwieldy (for example if a site name is computed dynamically or stored in a variable) a dict following the same layout as the kwargs may be passed as the first and only positional argument instead. Site names and state values must start with a letter, or one or more underscores followed by a letter. Any remaining characters must be alphanumeric or underscores. """ def __init__(self, name, sites=None, site_states=None, _export=True): # Create default empty containers. if sites is None: sites = [] if site_states is None: site_states = {} # ensure sites is some kind of list (presumably of strings) but not a # string itself if not isinstance(sites, collections.Iterable) or \ isinstance(sites, basestring): raise ValueError("sites must be a list of strings") # ensure no duplicate sites and validate each site name sites_seen = {} for site in sites: if not self._VARIABLE_NAME_REGEX.match(site): raise ValueError('Invalid site name: ' + str(site)) sites_seen.setdefault(site, 0) sites_seen[site] += 1 # ensure site_states keys are all known sites unknown_sites = [site for site in site_states if not site in sites_seen] if unknown_sites: raise ValueError("Unknown sites in site_states: " + str(unknown_sites)) # ensure site_states values are all strings invalid_sites = [site for (site, states) in site_states.items() if not all([isinstance(s, basestring) and self._VARIABLE_NAME_REGEX.match(s) for s in states])] if invalid_sites: raise ValueError("Invalid or non-string state values in " "site_states for sites: " + str(invalid_sites)) self.sites = list(sites) self.site_states = site_states Component.__init__(self, name, _export) def __call__(self, conditions=None, **kwargs): """ Return a MonomerPattern object based on this Monomer. See the Notes section of this class's documentation for details. Parameters ---------- conditions : dict, optional See MonomerPattern.site_conditions. **kwargs : dict See MonomerPattern.site_conditions. """ return MonomerPattern(self, extract_site_conditions(conditions, **kwargs), None) def __repr__(self): value = '%s(%s' % (self.__class__.__name__, repr(self.name)) if self.sites: value += ', %s' % repr(self.sites) if self.site_states: value += ', %s' % repr(self.site_states) value += ')' return value
def _check_state(monomer, site, state): """ Check a monomer site allows the specified state """ if state not in monomer.site_states[site]: args = state, monomer.name, site, monomer.site_states[site] template = "Invalid state choice '{}' in Monomer {}, site {}. Valid " \ "state choices: {}" raise ValueError(template.format(*args)) return True def _check_bond(bond): """ A bond can either by a single int, WILD, ANY, or a list of ints """ return ( isinstance(bond, int) or bond is WILD or bond is ANY or isinstance(bond, list) and all(isinstance(b, int) for b in bond) )
[docs]def is_state_bond_tuple(state): """ Check the argument is a (state, bond) tuple for a Mononer site """ return ( isinstance(state, tuple) and len(state) == 2 and isinstance(state[0], basestring) and _check_bond(state[1]) )
def _check_state_bond_tuple(monomer, site, state): """ Check that 'state' is a (state, bond) tuple, and validate the state """ return is_state_bond_tuple(state) and _check_state(monomer, site, state[0]) def validate_site_value(state, monomer=None, site=None, _in_multistate=False): if state is None: return True elif isinstance(state, basestring): if monomer and site: if not _check_state(monomer, site, state): return False return True elif _check_bond(state): return True elif is_state_bond_tuple(state): if monomer and site: _check_state(monomer, site, state[0]) return True elif isinstance(state, MultiState): if _in_multistate: raise ValueError('Cannot nest MultiState within each other') if monomer and site: site_counts = collections.Counter(monomer.sites) if len(state) > site_counts[site]: raise ValueError( 'MultiState for site "{}" on monomer "{}" has maximum ' 'length {}'.format(site, monomer.name, site_counts[site]) ) return all(validate_site_value(s, monomer, site, True) for s in state) return True else: return False
[docs]class MultiState(object): """ MultiState for a Monomer (also known as duplicate sites) MultiStates are duplicate copies of a site which each have the same name and semantics. In BioNetGen, these are known as duplicate sites. MultiStates are not supported by Kappa. When declared, a MultiState instance is not connected to any Monomer or site, so full validation is deferred until it is used as part of a :py:class:`MonomerPattern` or :py:class:`ComplexPattern`. Examples -------- Define a Monomer "A" with MultiState "a", which has two copies, and Monomer "B" with MultiState "b", which also has two copies but can take state values "u" and "p": >>> Model() # doctest:+ELLIPSIS <Model '_interactive_' (monomers: 0, ... >>> Monomer('A', ['a', 'a']) # BNG: A(a, a) Monomer('A', ['a', 'a']) >>> Monomer('B', ['b', 'b'], {'b': ['u', 'p']}) # BNG: B(b~u~p, b~u~p) Monomer('B', ['b', 'b'], {'b': ['u', 'p']}) To specify MultiStates, use the MultiState class. Here are some valid examples of MultiState patterns, with their BioNetGen equivalents: >>> A(a=MultiState(1, 2)) # BNG: A(a!1,a!2) A(a=MultiState(1, 2)) >>> B(b=MultiState('u', 'p')) # BNG: A(A~u,A~p) B(b=MultiState('u', 'p')) >>> A(a=MultiState(1, 2)) % B(b=MultiState(('u', 1), 2)) # BNG: A(a!1, a!2).B(b~u!1, b~2) A(a=MultiState(1, 2)) % B(b=MultiState(('u', 1), 2)) """ def __init__(self, *args): if len(args) == 1: raise ValueError('MultiState should not be used when only a single ' 'site is specified') self.sites = args for s in self.sites: validate_site_value(s, _in_multistate=True) def __len__(self): return len(self.sites) def __iter__(self): return iter(self.sites) def __repr__(self): return '{}({})'.format(self.__class__.__name__, ', '.join( repr(s) for s in self))
[docs]class MonomerPattern(object): """ A pattern which matches instances of a given monomer. Parameters ---------- monomer : Monomer The monomer to match. site_conditions : dict The desired state of the monomer's sites. Keys are site names and values are described below in Notes. compartment : Compartment or None The desired compartment where the monomer should exist. None means \"don't-care\". Attributes ---------- Identical to Parameters (see above). Notes ----- The acceptable values in the `site_conditions` dict are as follows: * ``None`` : no bond * *str* : state * *int* : a bond (to a site with the same number in a ComplexPattern) * *list of int* : multi-bond (not valid in Kappa) * ``ANY`` : \"any\" bond (bound to something, but don't care what) * ``WILD`` : \"wildcard\" bond (bound or not bound) * *tuple of (str, int)* : state with specified bond * *tuple of (str, WILD)* : state with wildcard bond * *tuple of (str, ANY)* : state with any bond * MultiState : duplicate sites If a site is not listed in site_conditions then the pattern will match any state for that site, i.e. \"don't write, don't care\". """ def __init__(self, monomer, site_conditions, compartment): # ensure all keys in site_conditions are sites in monomer unknown_sites = [site for site in site_conditions if site not in monomer.sites] if unknown_sites: raise Exception("MonomerPattern with unknown sites in " + str(monomer) + ": " + str(unknown_sites)) invalid_sites = [] for (site, state) in site_conditions.items(): if not validate_site_value(state, monomer, site): invalid_sites.append(site) if invalid_sites: raise ValueError("Invalid state value for sites: " + '; '.join(['%s=%s' % (s, str(site_conditions[s])) for s in invalid_sites]) + ' in {}'.format(monomer)) # ensure compartment is a Compartment if compartment and not isinstance(compartment, Compartment): raise ValueError("compartment is not a Compartment object") self.monomer = monomer self.site_conditions = site_conditions self.compartment = compartment self._graph = None self._tag = None
[docs] def is_concrete(self): """ Return a bool indicating whether the pattern is 'concrete'. 'Concrete' means the pattern satisfies ALL of the following: 1. All sites have specified conditions 2. If the model uses compartments, the compartment is specified. """ # 1. sites_ok = self.is_site_concrete() # 2. compartment_ok = not self.monomer.model().compartments or self.compartment return compartment_ok and sites_ok
[docs] def is_site_concrete(self): """ Return a bool indicating whether the pattern is 'site-concrete'. 'Site-concrete' means all sites have specified conditions.""" dup_sites = {k: v for k, v in collections.Counter(self.monomer.sites).items() if v > 1} if len(self.site_conditions) != len(self.monomer.sites) and \ not dup_sites: return False for site_name, site_val in self.site_conditions.items(): if site_name in dup_sites: if not isinstance(site_val, MultiState) or \ len(site_val) < dup_sites[site_name]: return False if not all(self._site_instance_concrete(site_name, s) for s in site_val): return False elif not self._site_instance_concrete(site_name, site_val): return False return True
def _site_instance_concrete(self, site_name, site_val): if isinstance(site_val, basestring): site_state = site_val site_bond = None elif isinstance(site_val, tuple): site_state, site_bond = site_val else: site_bond = site_val site_state = None if site_bond is ANY or site_bond is WILD: return False if site_state is None and site_name in \ self.monomer.site_states.keys(): return False return True def _as_graph(self): """ Convert MonomerPattern to networkx graph, caching the result See :func:`ComplexPattern._as_graph` for implementation details """ if self._graph is None: self._graph = as_complex_pattern(self)._as_graph() return self._graph def __call__(self, conditions=None, **kwargs): """Build a new MonomerPattern with updated site conditions. Can be used to obtain a shallow copy by passing an empty argument list.""" # The new object will have references to the original monomer and # compartment, and a shallow copy of site_conditions which has been # updated according to our args (as in Monomer.__call__). site_conditions = self.site_conditions.copy() site_conditions.update(extract_site_conditions(conditions, **kwargs)) mp = MonomerPattern(self.monomer, site_conditions, self.compartment) mp._tag = self._tag return mp def __add__(self, other): if isinstance(other, MonomerPattern): return ReactionPattern([ComplexPattern([self], None), ComplexPattern([other], None)]) if isinstance(other, ComplexPattern): return ReactionPattern([ComplexPattern([self], None), other]) elif other is None: rp = as_reaction_pattern(self) rp.complex_patterns.append(None) return rp else: return NotImplemented def __radd__(self, other): if other is None: rp = as_reaction_pattern(self) rp.complex_patterns = [None] + rp.complex_patterns return rp else: return NotImplemented def __mod__(self, other): if isinstance(other, MonomerPattern): return ComplexPattern([self, other], None) else: return NotImplemented def __rshift__(self, other): return build_rule_expression(self, other, False) def __rrshift__(self, other): return build_rule_expression(other, self, False) def __or__(self, other): return build_rule_expression(self, other, True) def __ne__(self, other): warnings.warn("'<>' for reversible rules will be removed in a future " "version of PySB. Use '|' instead.", DeprecationWarning, stacklevel=2) return self.__or__(other) def __pow__(self, other): if isinstance(other, Compartment): if self.compartment is not None: raise CompartmentAlreadySpecifiedError() mp_new = self() mp_new.compartment = other return mp_new else: return NotImplemented def __matmul__(self, other): if not isinstance(other, Tag): return NotImplemented if self._tag: raise TagAlreadySpecifiedError() # Need to upgrade to a ComplexPattern cp_new = as_complex_pattern(self) cp_new._tag = other return cp_new def __repr__(self): value = '%s(' % self.monomer.name sites_unique = list(collections.OrderedDict.fromkeys( self.monomer.sites)) value += ', '.join([ k + '=' + repr(self.site_conditions[k]) for k in sites_unique if k in self.site_conditions ]) value += ')' if self.compartment is not None: value += ' ** ' + self.compartment.name if self._tag: value = '{} @ {}'.format(self._tag.name, value) return value
[docs]class ComplexPattern(object): """ A bound set of MonomerPatterns, i.e. a pattern to match a complex. In BNG terms, a list of patterns combined with the '.' operator. Parameters ---------- monomer_patterns : list of MonomerPatterns MonomerPatterns that make up the complex. compartment : Compartment or None Location restriction. None means don't care. match_once : bool, optional If True, the pattern will only count once against a species in which the pattern can match the monomer graph in multiple distinct ways. If False (default), the pattern will count as many times as it matches the monomer graph, leading to a faster effective reaction rate. Attributes ---------- Identical to Parameters (see above). """ def __init__(self, monomer_patterns, compartment, match_once=False): # ensure compartment is a Compartment if compartment and not isinstance(compartment, Compartment): raise Exception("compartment is not a Compartment object") # Drop species cpt, if redundant if compartment and len(monomer_patterns) == 1 and \ monomer_patterns[0].compartment == compartment: compartment = None self.monomer_patterns = monomer_patterns self.compartment = compartment self.match_once = match_once self._graph = None self._tag = None
[docs] def is_concrete(self): """ Return a bool indicating whether the pattern is 'concrete'. 'Concrete' means the pattern satisfies ANY of the following: 1. All monomer patterns are concrete 2. The compartment is specified AND all monomer patterns are site-concrete """ # 1. mp_concrete_ok = all(mp.is_concrete() for mp in self.monomer_patterns) # 2. compartment_ok = self.compartment is not None and \ all(mp.is_site_concrete() for mp in self.monomer_patterns) return mp_concrete_ok or compartment_ok
def _as_graph(self): """ Return the ComplexPattern represented as a networkx graph ComplexPatterns can be represented as a graph. This is mainly useful for comparing if ComplexPatterns are equivalent (see :func:`ComplexPattern.is_equivalent_to`). It turns out this is non-trivial because 1) bond numbering is arbitrary and 2) ComplexPatterns can contain MonomerPatterns which are identical. The latter problem makes it impossible to merely order the MonomerPatterns using a canonical ordering for comparison, while ensuring correctness in all cases [Blinov2006]_. We solve the problem using broadly the same approach as BioNetGen - encode each complex pattern as a graph and check if they are isomorphic to each other [Faeder2009]_. However, our approach differs in that we do not need to use a hierarchical graph like BioNetGen's hnauty algorithm. We use networkx, in which graph nodes are Python objects rather than strings; thus, we ensure that monomers/sites/states with the same name are not evaluated to be equal, because they have different object type. **Implementation details** Each monomer, site, state and compartment is represented as a node. Edges represent bonds (when between sites), or a relationship (monomers have sites, sites have states, MonomerPatterns and ComplexPatterns can have Compartments). A special "no bond" node is used to denote that the connected site is unbound; this is necessary because pattern matching is performed by checking for an isomorphic subgraph, and we need to distinguish between explicitly unbound and unspecified bond (equivalent to the `ANY` keyword). Internally, networkx references nodes using an integer. We use a private autoincrementing integer generator function `autoinc` to track nodes, but this is not used when checking graph isomorphism (instead, node to node object equality is checked). The `WILD` keyword should match any bond except the special "no bond" node - as special private `WildTester` function is used for this purpose. Compartment nodes are tracked and kept unique by the private `add_or_get_compartment_node` function, which uses a dictionary to track Compartment->node_id mapping. .. [Blinov2006] https://link.springer.com/chapter/10.1007%2F11905455_5 .. [Faeder2009] https://www.csb.pitt.edu/Faculty/Faeder/Publications/Reprints/Faeder_2009.pdf """ if self._graph is not None: return self._graph NO_BOND = 'NoBond' def autoinc(): i = 0 while True: yield i i += 1 node_count = autoinc() class AnyBondTester(object): def __eq__(self, other): return not isinstance(other, Component) and other != NO_BOND any_bond_tester = AnyBondTester() bond_edges = collections.defaultdict(list) g = nx.Graph() _cpt_nodes = {} def add_or_get_compartment_node(cpt): try: return _cpt_nodes[cpt] except KeyError: cpt_node_id = next(node_count) _cpt_nodes[cpt] = cpt_node_id g.add_node(cpt_node_id, id=cpt) return cpt_node_id species_cpt_node_id = None if self.compartment: species_cpt_node_id = add_or_get_compartment_node(self.compartment) def _handle_site_instance(state_or_bond): mon_site_id = next(node_count) g.add_node(mon_site_id, id=site) g.add_edge(mon_node_id, mon_site_id) state = None bond_num = None if state_or_bond is WILD: return elif isinstance(state_or_bond, basestring): state = state_or_bond elif is_state_bond_tuple(state_or_bond): state = state_or_bond[0] bond_num = state_or_bond[1] elif isinstance(state_or_bond, (int, list)): bond_num = state_or_bond elif state_or_bond is not ANY and state_or_bond is not None: raise ValueError('Unrecognized state: {}'.format( state_or_bond)) if state_or_bond is ANY or bond_num is ANY: bond_num = any_bond_tester any_bond_tester_id = next(node_count) g.add_node(any_bond_tester_id, id=any_bond_tester) g.add_edge(mon_site_id, any_bond_tester_id) if state is not None: mon_site_state_id = next(node_count) g.add_node(mon_site_state_id, id=state) g.add_edge(mon_site_id, mon_site_state_id) if bond_num is None: bond_edges[NO_BOND].append(mon_site_id) elif isinstance(bond_num, int): bond_edges[bond_num].append(mon_site_id) elif isinstance(bond_num, list): for bond in bond_num: bond_edges[bond].append(mon_site_id) for mp in self.monomer_patterns: mon_node_id = next(node_count) g.add_node(mon_node_id, id=mp.monomer) if mp.compartment or self.compartment: cpt_node_id = add_or_get_compartment_node(mp.compartment or self.compartment) g.add_edge(mon_node_id, cpt_node_id) for site, state_or_bond in mp.site_conditions.items(): if isinstance(state_or_bond, MultiState): # Duplicate sites [_handle_site_instance(s) for s in state_or_bond] else: _handle_site_instance(state_or_bond) # Unbound edges unbound_sites = bond_edges.pop(NO_BOND, None) if unbound_sites is not None: no_bond_id = next(node_count) g.add_node(no_bond_id, id=NO_BOND) for unbound_site in unbound_sites: g.add_edge(unbound_site, no_bond_id) # Add bond edges for site_nodes in bond_edges.values(): if len(site_nodes) == 1: # Treat dangling bond as WILD any_bond_tester_id = next(node_count) g.add_node(any_bond_tester_id, id=any_bond_tester) g.add_edge(site_nodes[0], any_bond_tester_id) for n1, n2 in itertools.combinations(site_nodes, 2): g.add_edge(n1, n2) # Remove the species compartment if all monomer nodes have a # compartment if species_cpt_node_id is not None and \ g.degree(species_cpt_node_id) == 0: g.remove_node(species_cpt_node_id) self._graph = g return self._graph
[docs] def is_equivalent_to(self, other): """ Test a concrete ComplexPattern for equality with another. Use of this method on non-concrete ComplexPatterns was previously allowed, but is now deprecated. """ from pysb.pattern import match_complex_pattern # Didn't implement __eq__ to avoid confusion with __ne__ operator used # for Rule building # Check both patterns are concrete if not self.is_concrete() or not other.is_concrete(): warnings.warn("is_equivalent_to() will only work with concrete " "patterns in a future version", DeprecationWarning) return match_complex_pattern(self, other, exact=True)
[docs] def matches(self, other): """ Compare another ComplexPattern against this one Parameters ---------- other: ComplexPattern A ComplexPattern to match against self Returns ------- bool True if other matches self; False otherwise. """ if not self.is_concrete(): raise ValueError('matches() requires self to be a concrete ' 'pattern') from pysb.pattern import match_complex_pattern return match_complex_pattern(other, self, exact=False)
[docs] def copy(self): """ Implement our own brand of shallow copy. The new object will have references to the original compartment, and copies of the monomer_patterns. """ cp = ComplexPattern([mp() for mp in self.monomer_patterns], self.compartment, self.match_once) cp._tag = self._tag return cp
def __call__(self, conditions=None, **kwargs): """Build a new ComplexPattern with updated site conditions.""" kwargs = extract_site_conditions(conditions, **kwargs) # Ensure we don't have more than one of any Monomer in our patterns. mon_counts = collections.Counter(mp.monomer.name for mp in self.monomer_patterns) dup_monomers = [mon for mon, count in mon_counts.items() if count > 1] if dup_monomers: raise DuplicateMonomerError("ComplexPattern has duplicate " "Monomers: " + str(dup_monomers)) # Ensure all specified sites are present in some Monomer. self_site_groups = (mp.monomer.sites for mp in self.monomer_patterns) self_sites = list(itertools.chain(*self_site_groups)) unknown_sites = set(kwargs).difference(self_sites) if unknown_sites: raise UnknownSiteError("Unknown sites in argument list: " + ", ".join(unknown_sites)) # Ensure no specified site is present in multiple Monomers. used_sites = [s for s in self_sites if s in kwargs] sgroups = itertools.groupby(sorted(used_sites)) scounts = [(name, sum(1 for s in sites)) for name, sites in sgroups] dup_sites = [name for name, count in scounts if count > 1] if dup_sites: raise DuplicateSiteError("ComplexPattern has duplicate sites: " + str(dup_sites)) # Copy self so we can modify it in place before returning it. cp = self.copy() # Build map from site name to MonomerPattern. site_map = {} for mp in cp.monomer_patterns: site_map.update(dict.fromkeys(mp.monomer.sites, mp)) # Apply kwargs to our ComplexPatterns. for site, condition in kwargs.items(): site_map[site].site_conditions[site] = condition return cp def __add__(self, other): if isinstance(other, ComplexPattern): return ReactionPattern([self, other]) elif isinstance(other, MonomerPattern): return ReactionPattern([self, ComplexPattern([other], None)]) elif other is None: rp = as_reaction_pattern(self) rp.complex_patterns.append(None) return rp else: return NotImplemented def __radd__(self, other): if other is None: rp = as_reaction_pattern(self) rp.complex_patterns = [None] + rp.complex_patterns return rp else: return NotImplemented def __mod__(self, other): if self._tag: raise ValueError('Tag should be specified at the end of the complex') if isinstance(other, MonomerPattern): return ComplexPattern(self.monomer_patterns + [other], self.compartment, self.match_once) elif isinstance(other, ComplexPattern): if self.compartment is not other.compartment: raise ValueError("merged ComplexPatterns must specify the same compartment") elif self.match_once != other.match_once: raise ValueError("merged ComplexPatterns must have the same value of match_once") return ComplexPattern(self.monomer_patterns + other.monomer_patterns, self.compartment, self.match_once) else: return NotImplemented def __rmod__(self, other): if isinstance(other, MonomerPattern): return ComplexPattern([other] + self.monomer_patterns, self.compartment, self.match_once) else: return NotImplemented def __rshift__(self, other): return build_rule_expression(self, other, False) def __rrshift__(self, other): return build_rule_expression(other, self, False) def __or__(self, other): return build_rule_expression(self, other, True) def __ne__(self, other): warnings.warn("'<>' for reversible rules will be removed in a future " "version of PySB. Use '|' instead.", DeprecationWarning, stacklevel=2) return self.__or__(other) def __pow__(self, other): if isinstance(other, Compartment): if self.compartment is not None: raise CompartmentAlreadySpecifiedError() cp_new = self.copy() cp_new.compartment = other return cp_new else: return NotImplemented def __matmul__(self, other): if not isinstance(other, Tag): return NotImplemented if self._tag: raise TagAlreadySpecifiedError() cp_new = self.copy() cp_new._tag = other return cp_new def __repr__(self): # Monomer patterns need to be in parentheses if they have a tag, # except in the first position, to preserve operator precedence ret = ' % '.join( [repr(p) if idx == 0 or p._tag is None else '({})'.format(repr(p)) for idx, p in enumerate(self.monomer_patterns)]) if self.compartment: if len(self.monomer_patterns) > 1: ret = '(%s)' % ret ret += ' ** %s' % self.compartment.name if self.match_once: ret = 'MatchOnce(%s)' % ret if self._tag: ret = '{} @ {}'.format(ret, self._tag.name) return ret
[docs]class ReactionPattern(object): """ A pattern for the entire product or reactant side of a rule. Essentially a thin wrapper around a list of ComplexPatterns. In BNG terms, a list of complex patterns combined with the '+' operator. Parameters ---------- complex_patterns : list of ComplexPatterns ComplexPatterns that make up the reaction pattern. Attributes ---------- Identical to Parameters (see above). """ def __init__(self, complex_patterns): self.complex_patterns = complex_patterns from pysb.pattern import check_dangling_bonds check_dangling_bonds(self) def __add__(self, other): if isinstance(other, MonomerPattern): return ReactionPattern(self.complex_patterns + [ComplexPattern([other], None)]) elif isinstance(other, ComplexPattern): return ReactionPattern(self.complex_patterns + [other]) elif other is None: self.complex_patterns.append(None) return self else: return NotImplemented def __radd__(self, other): if other is None: self.complex_patterns = [None] + self.complex_patterns return self else: return NotImplemented def __rshift__(self, other): """Irreversible reaction""" return build_rule_expression(self, other, False) def __rrshift__(self, other): return build_rule_expression(other, self, False) def __or__(self, other): return build_rule_expression(self, other, True) def __ne__(self, other): warnings.warn("'<>' for reversible rules will be removed in a future " "version of PySB. Use '|' instead.", DeprecationWarning, stacklevel=2) return self.__or__(other) def __repr__(self): if len(self.complex_patterns): return ' + '.join([repr(p) for p in self.complex_patterns]) else: return 'None'
[docs] def matches(self, other): """ Match the 'other' ReactionPattern against this one See :func:`pysb.pattern.match_reaction_pattern` for details """ from pysb.pattern import match_reaction_pattern return match_reaction_pattern(other, self)
[docs]class RuleExpression(object): """ A container for the reactant and product patterns of a rule expression. Contains one ReactionPattern for each of reactants and products, and a bool indicating reversibility. This is a temporary object used to implement syntactic sugar through operator overloading. The Rule constructor takes an instance of this class as its first argument, but simply extracts its fields and discards the object itself. Parameters ---------- reactant_pattern, product_pattern : ReactionPattern The reactants and products of the rule. is_reversible : bool If True, the reaction is reversible. If False, it's irreversible. Attributes ---------- Identical to Parameters (see above). """ def __init__(self, reactant_pattern, product_pattern, is_reversible): self.reactant_pattern = reactant_pattern self.product_pattern = product_pattern self.is_reversible = is_reversible def __repr__(self): operator = '|' if self.is_reversible else '>>' return '%s %s %s' % (repr(self.reactant_pattern), operator, repr(self.product_pattern))
[docs]def as_complex_pattern(v): """Internal helper to 'upgrade' a MonomerPattern to a ComplexPattern.""" if isinstance(v, ComplexPattern): return v elif isinstance(v, Monomer): return ComplexPattern([v()], None) elif isinstance(v, MonomerPattern): return ComplexPattern([v], None) else: raise InvalidComplexPatternException
[docs]def as_reaction_pattern(v): """Internal helper to 'upgrade' a Complex- or MonomerPattern or None to a complete ReactionPattern.""" if isinstance(v, ReactionPattern): return v elif v is None: return ReactionPattern([]) else: try: return ReactionPattern([as_complex_pattern(v)]) except InvalidComplexPatternException: raise InvalidReactionPatternException
[docs]def build_rule_expression(reactant, product, is_reversible): """Internal helper for operators which return a RuleExpression.""" # Make sure the types of both reactant and product are acceptable. try: reactant = as_reaction_pattern(reactant) product = as_reaction_pattern(product) except InvalidReactionPatternException: return NotImplemented # Synthesis/degradation rules cannot be reversible. if (reactant is None or product is None) and is_reversible: raise InvalidReversibleSynthesisDegradationRule return RuleExpression(reactant, product, is_reversible)
[docs]class Parameter(Component, sympy.Symbol): """ Model component representing a named constant floating point number. Parameters are used as reaction rate constants, compartment volumes and initial (boundary) conditions for species. Parameters ---------- value : number, optional The numerical value of the parameter. Defaults to 0.0 if not specified. The provided value is converted to a float before being stored, so any value that cannot be coerced to a float will trigger an exception. Attributes ---------- Identical to Parameters (see above). """ def __new__(cls, name, value=0.0, _export=True): return super(sympy.Symbol, cls).__new__(cls, name) def __getnewargs__(self): return (self.name, self.value, False) def __init__(self, name, value=0.0, _export=True): self.value = value Component.__init__(self, name, _export) @property def value(self): return self._value @value.setter def value(self, new_value): self._value = float(new_value) def get_value(self): return self.value # This is needed to make sympy's evalf machinery treat this class like a # Symbol. @property def func(self): return sympy.Symbol def __repr__(self): return '%s(%s, %s)' % (self.__class__.__name__, repr(self.name), repr(self.value)) def __str__(self): return repr(self)
[docs]class Compartment(Component): """ Model component representing a bounded reaction volume. Parameters ---------- parent : Compartment, optional Compartment which contains this one. If not specified, this will be the outermost compartment and its parent will be set to None. dimension : integer, optional The number of spatial dimensions in the compartment, either 2 (i.e. a membrane) or 3 (a volume). size : Parameter, optional A parameter object whose value defines the volume or area of the compartment. If not specified, the size will be fixed at 1.0. Attributes ---------- Identical to Parameters (see above). Notes ----- The compartments of a model must form a tree via their `parent` attributes with a three-dimensional (volume) compartment at the root. A volume compartment may have any number of two-dimensional (membrane) compartments as its children, but never another volume compartment. A membrane compartment may have a single volume compartment as its child, but nothing else. Examples -------- Compartment('cytosol', dimension=3, size=cyto_vol, parent=ec_membrane) """ def __init__(self, name, parent=None, dimension=3, size=None, _export=True): if parent != None and isinstance(parent, Compartment) == False: raise Exception("parent must be a predefined Compartment or None") #FIXME: check for only ONE "None" parent? i.e. only one compartment can have a parent None? if size is not None and not isinstance(size, Parameter): raise Exception("size must be a parameter (or omitted)") self.parent = parent self.dimension = dimension self.size = size Component.__init__(self, name, _export) def __repr__(self): return '%s(name=%s, parent=%s, dimension=%s, size=%s)' % ( self.__class__.__name__, repr(self.name), 'None' if self.parent is None else self.parent.name, repr(self.dimension), 'None' if self.size is None else self.size.name )
[docs]class Rule(Component): """ Model component representing a reaction rule. Parameters ---------- rule_expression : RuleExpression RuleExpression containing the essence of the rule (reactants, products, reversibility). rate_forward : Parameter Forward reaction rate constant. rate_reverse : Parameter, optional Reverse reaction rate constant (only required for reversible rules). delete_molecules : bool, optional If True, deleting a Monomer from a species is allowed to fragment the species into multiple pieces (if the deleted Monomer was the sole link between those pieces). If False (default) then fragmentation is disallowed and the rule will not match a reactant species if applying the rule would fragment a species. move_connected : bool, optional If True, a rule that transports a Monomer between compartments will co-transport anything connected to that Monomer by a path in the same compartment. If False (default), connected Monomers will remain where they were. Attributes ---------- Identical to Parameters (see above), plus the component elements of `rule_expression`: reactant_pattern, product_pattern and is_reversible. """ def __init__(self, name, rule_expression, rate_forward, rate_reverse=None, delete_molecules=False, move_connected=False, _export=True): if not isinstance(rule_expression, RuleExpression): raise Exception("rule_expression is not a RuleExpression object") validate_expr(rate_forward, "forward rate") if rule_expression.is_reversible: validate_expr(rate_reverse, "reverse rate") elif rate_reverse: raise ValueError('Reverse rate specified, but rule expression is ' 'not reversible. Use | instead of >>.') self.rule_expression = rule_expression self.reactant_pattern = rule_expression.reactant_pattern self.product_pattern = rule_expression.product_pattern self.is_reversible = rule_expression.is_reversible self.rate_forward = rate_forward self.rate_reverse = rate_reverse self.delete_molecules = delete_molecules self.move_connected = move_connected # TODO: ensure all numbered sites are referenced exactly twice within each of reactants and products # Check synthesis products are concrete if self.is_synth(): rp = self.reactant_pattern if self.is_reversible else \ self.product_pattern for cp in rp.complex_patterns: if not cp.is_concrete(): raise ValueError('Product {} of synthesis rule {} is not ' 'concrete'.format(cp, name)) Component.__init__(self, name, _export) # Get tags from rule expression tags = set() for rxn_pat in (rule_expression.reactant_pattern, rule_expression.product_pattern): if rxn_pat.complex_patterns: for cp in rxn_pat.complex_patterns: if cp is not None: if cp._tag: tags.add(cp._tag) tags.update(mp._tag for mp in cp.monomer_patterns if mp._tag is not None) # Check that tags defined in rates are used in the expression tags_rates = (self._check_rate_tags('forward', tags) + self._check_rate_tags('reverse', tags)) missing = tags.difference(set(tags_rates)) if missing: names = [t.name for t in missing] warnings.warn( 'Rule "{}": Tags {} defined in rule expression but not used in ' 'rates'.format(self.name, ', '.join(names)), UserWarning) def _check_rate_tags(self, direction, tags): rate = self.rate_forward if direction == 'forward' else \ self.rate_reverse if not isinstance(rate, Expression): return [] tags_rate = rate.tags() missing = set(tags_rate).difference(tags) if missing: names = [t.name for t in missing] raise ValueError( 'Rule "{}": Tag(s) {} defined in {} rate but not in ' 'expression'.format(self.name, ', '.join(names), direction)) return tags_rate
[docs] def is_synth(self): """Return a bool indicating whether this is a synthesis rule.""" return len(self.reactant_pattern.complex_patterns) == 0 or \ (self.is_reversible and len(self.product_pattern.complex_patterns) == 0)
[docs] def is_deg(self): """Return a bool indicating whether this is a degradation rule.""" return len(self.product_pattern.complex_patterns) == 0 or \ (self.is_reversible and len(self.reactant_pattern.complex_patterns) == 0)
def __repr__(self): ret = '%s(%s, %s, %s' % \ (self.__class__.__name__, repr(self.name), repr(self.rule_expression), self.rate_forward.name) if self.is_reversible: ret += ', %s' % self.rate_reverse.name if self.delete_molecules: ret += ', delete_molecules=True' if self.move_connected: ret += ', move_connected=True' ret += ')' return ret
[docs]def validate_expr(obj, description): """Raises an exception if the argument is not an expression.""" if not isinstance(obj, (Parameter, Expression)): description_upperfirst = description[0].upper() + description[1:] msg = "%s must be a Parameter or Expression" % description_upperfirst raise ExpressionError(msg)
[docs]def validate_const_expr(obj, description): """Raises an exception if the argument is not a constant expression.""" validate_expr(obj, description) if isinstance(obj, Expression) and not obj.is_constant_expression(): description_upperfirst = description[0].upper() + description[1:] msg = ("%s must be a Parameter or constant Expression" % description_upperfirst) raise ConstantExpressionError(msg)
[docs]class Observable(Component, sympy.Symbol): """ Model component representing a linear combination of species. Observables are useful in correlating model simulation results with experimental measurements. For example, an observable for "A()" will report on the total number of copies of Monomer A, regardless of what it's bound to or the state of its sites. "A(y='P')" would report on all instances of A with site 'y' in state 'P'. Parameters ---------- reaction_pattern : ReactionPattern The list of ComplexPatterns to match. match : 'species' or 'molecules' Whether to match entire species ('species') or individual fragments ('molecules'). Default is 'molecules'. Attributes ---------- reaction_pattern : ReactionPattern See Parameters. match : 'species' or 'molecules' See Parameters. species : list of integers List of species indexes for species matching the pattern. coefficients : list of integers List of coefficients by which each species amount is to be multiplied to correct for multiple pattern matches within a species. Notes ----- ReactionPattern is used here as a container for a list of ComplexPatterns, solely so users could utilize the ComplexPattern '+' operator overload as syntactic sugar. There are no actual "reaction" semantics in this context. """ def __new__(cls, name, reaction_pattern, match='molecules', _export=True): return super(sympy.Symbol, cls).__new__(cls, name) def __getnewargs__(self): return (self.name, self.reaction_pattern, self.match, False) def __init__(self, name, reaction_pattern, match='molecules', _export=True): try: reaction_pattern = as_reaction_pattern(reaction_pattern) except InvalidReactionPatternException as e: raise type(e)("Observable pattern does not look like a ReactionPattern") if match not in ('molecules', 'species'): raise ValueError("Match must be 'molecules' or 'species'") Component.__init__(self, name, _export) self.reaction_pattern = reaction_pattern self.match = match self.species = [] self.coefficients = [] # This is needed to make sympy's evalf machinery treat this class like a # Symbol. @property def func(self): return sympy.Symbol
[docs] def expand_obs(self): """ Expand observables in terms of species and coefficients """ return sympy.Add(*[a * b for a, b in zip( self.coefficients, [sympy.Symbol('__s%d' % sp_id) for sp_id in self.species] )])
def __repr__(self): ret = '%s(%s, %s' % (self.__class__.__name__, repr(self.name), repr(self.reaction_pattern)) if self.match != 'molecules': ret += ', match=%s' % repr(self.match) ret += ')' return ret def __str__(self): return repr(self) def __call__(self, tag): if not isinstance(tag, Tag): raise ValueError('Observables are only callable with a Tag ' 'instance, for use within local Expressions') return sympy.Function(self.name)(tag)
[docs]class Expression(Component, sympy.Symbol): """ Model component representing a symbolic expression of other variables. Parameters ---------- expr : sympy.Expr Symbolic expression. Attributes ---------- expr : sympy.Expr See Parameters. """ def __new__(cls, name, expr, _export=True): return super(sympy.Symbol, cls).__new__(cls, name) def __getnewargs__(self): return (self.name, self.expr, False) def __init__(self, name, expr, _export=True): if not isinstance(expr, sympy.Expr): raise ValueError('An Expression can only be created from a ' 'sympy.Expr object') self.expr = expr Component.__init__(self, name, _export)
[docs] def expand_expr(self, expand_observables=False): """Return expr rewritten in terms of terminal symbols only.""" subs = [] for a in self.expr.atoms(): if isinstance(a, Expression): subs.append((a, a.expand_expr( expand_observables=expand_observables))) elif expand_observables and isinstance(a, Observable): subs.append((a, a.expand_obs())) return self.expr.subs(subs)
[docs] def is_constant_expression(self): """Return True if all terminal symbols are Parameters or numbers.""" return all(isinstance(a, Parameter) or (isinstance(a, Expression) and a.is_constant_expression()) or isinstance(a, sympy.Number) for a in self.expr.atoms())
def get_value(self): # Use parameter and expression values for evaluation subs = {} for a in self.expr.atoms(): if isinstance(a, Parameter): subs[a] = a.value elif isinstance(a, Expression) and a.is_constant_expression(): subs[a] = a.get_value() return self.expr.xreplace(subs) # This is needed to make sympy's evalf machinery treat this class like a # Symbol. @property def func(self): return sympy.Symbol @property def is_local(self): return len(self.expr.atoms(Tag)) > 0 def tags(self): return sorted(self.expr.atoms(Tag), key=lambda tag: tag.name) def __repr__(self): ret = '%s(%s, %s)' % (self.__class__.__name__, repr(self.name), repr(self.expr)) return ret def __str__(self): return repr(self) def __call__(self, tag): if not isinstance(tag, Tag): raise ValueError('Expressions are only callable with a Tag ' 'instance, for use within local Expressions') return sympy.Function(self.name)(tag)
[docs]class Tag(Component, sympy.Symbol): """Tag for labelling MonomerPatterns and ComplexPatterns""" def __new__(cls, name, _export=True): return super(sympy.Symbol, cls).__new__(cls, name) def __getnewargs__(self): return self.name, False def __init__(self, name, _export=True): Component.__init__(self, name, _export) def __matmul__(self, other): if not isinstance(other, MonomerPattern): return NotImplemented if other._tag: raise TagAlreadySpecifiedError() new_mp = other() new_mp._tag = self return new_mp def __repr__(self): return "{}({})".format(self.__class__.__name__, repr(self.name))
[docs]class Initial(object): """ An initial condition for a species. An initial condition is made up of a species, its amount or concentration, and whether it is to be held fixed during a simulation. Species patterns must satisfy all of the following: * Able to be cast as a ComplexPattern * Concrete (see ComplexPattern.is_concrete) * Distinct from any existing initial condition pattern * match_once is False (nonsensical in this context) Parameters ---------- pattern : ComplexPattern A concrete pattern defining the species to initialize. value : Parameter or Expression Amount of the species the model will start with. If an Expression is used, it must evaluate to a constant (can't reference any Observables). fixed : bool Whether or not the species should be held fixed (never consumed). Attributes ---------- Identical to Parameters (see above). """ def __init__(self, pattern, value, fixed=False, _export=True): try: pattern = as_complex_pattern(pattern) except InvalidComplexPatternException as e: raise InvalidInitialConditionError("Not a ComplexPattern") if not pattern.is_concrete(): raise InvalidInitialConditionError("Pattern not concrete") if pattern.match_once: raise InvalidInitialConditionError("MatchOnce not allowed here") validate_const_expr(value, "initial condition value") self.pattern = pattern self.value = value self.fixed = fixed self._export = _export if self._export: SelfExporter.add_initial(self) def __repr__(self): ret = '%s(%s, %s' % (self.__class__.__name__, repr(self.pattern), self.value.name) if self.fixed: ret += ', fixed=True' ret += ')' return ret
[docs]class Model(object): """ A rule-based model containing monomers, rules, compartments and parameters. Parameters ---------- name : string, optional Name of the model. If not specified, will be set to the name of the file from which the constructor was called (with the .py extension stripped). base : Model, optional If specified, the model will begin as a copy of `base`. This can be used to achieve a simple sort of model extension and enhancement. Attributes ---------- name : string Name of the model. See Parameter section above. base : Model or None See Parameter section above. monomers, compartments, parameters, rules, observables : ComponentSet The Component objects which make up the model. initials : list of Initial Specifies which species are present in the model's starting state (t=0) and how much there is of each one. initial_conditions : list of tuple of (ComplexPattern, Parameter) The old representation of initial conditions, deprecated in favor of `initials`. species : list of ComplexPattern List of all complexes which can be produced by the model, starting from the initial conditions and successively applying the rules. Each ComplexPattern is concrete. reactions : list of dict Structures describing each possible unidirectional reaction that can be produced by the model. Each structure stores the name of the rule that generated the reaction ('rule'), the mathematical expression for the rate of the reaction ('rate'), tuples of species indexes for the reactants and products ('reactants', 'products'), and a bool indicating whether the reaction is the reverse component of a bidirectional reaction ('reverse'). reactions_bidirectional : list of dict Similar to `reactions` but with only one entry for each bidirectional reaction. The fields are identical except 'reverse' is replaced by 'reversible', a bool indicating whether the reaction is reversible. The 'rate' is the forward rate minus the reverse rate. annotations : list of Annotation Structured annotations of model components. See the Annotation class for details. """ _component_types = (Monomer, Compartment, Parameter, Rule, Observable, Expression, Tag) def __init__(self, name=None, base=None, _export=True): self.name = name self.base = base self._export = _export self.monomers = ComponentSet() self.compartments = ComponentSet() self.parameters = ComponentSet() self.rules = ComponentSet() self.observables = ComponentSet() self.expressions = ComponentSet() self.tags = ComponentSet() self.initials = [] self.annotations = [] self._odes = OdeView(self) self._initial_conditions = InitialConditionsView(self) self.reset_equations() ##### self.diffusivities = [] ##### if self._export: SelfExporter.export(self) if self.base is not None: if not isinstance(self.base, Model): raise ValueError("base must be a Model") model_copy = copy.deepcopy(self.base) for component in model_copy.all_components(): self.add_component(component) component._do_export() self.initials = model_copy.initials def __getstate__(self): state = self.__dict__.copy() # The stoichiometry matrix, as a numpy array, is problematic to pickle # in a cross-Python-version-compatible way. Since it's regenerated on # demand anyway, we can just clear it here. state['_stoichiometry_matrix'] = None return state def __setstate__(self, state): # restore the 'model' weakrefs on all components self.__dict__.update(state) for c in self.all_components(): c.model = weakref.ref(self)
[docs] def reload(self): """ Reload a model after its source files have been edited. This method does not yet reload the model contents in-place, rather it returns a new model object. Thus the correct usage is ``model = model.reload()``. If the model script imports any modules, these will not be reloaded. Use python's reload() function to reload them. """ # forcibly removes the .pyc file and reloads the model module model_pyc = SelfExporter.target_module.__file__ if model_pyc[-3:] == '.py': model_pyc += 'c' try: os.unlink(model_pyc) except OSError as e: # ignore "no such file" errors, re-raise the rest if e.errno != errno.ENOENT: raise try: reload(SelfExporter.target_module) except SystemError as e: # This one specific SystemError occurs when using ipython to 'run' a model .py file # directly, then reload()ing the model, which makes no sense anyway. (just re-run it) if e.args == ('nameless module',): raise Exception('Cannot reload a model which was executed directly in an interactive' 'session. Please import the model file as a module instead.') else: raise # return self for "model = model.reload()" idiom, until a better solution can be found return SelfExporter.default_model
@property def modules(self): """ Return the set of Python modules where Components are defined Returns ------- list List of module names where model Components are defined Examples -------- >>> from pysb.examples.earm_1_0 import model >>> 'pysb.examples.earm_1_0' in model.modules True """ all_components = self.components if not all_components: return [] return sorted(set.union(*[set(c._modules) for c in all_components]))
[docs] def all_component_sets(self): """Return a list of all ComponentSet objects.""" set_names = [t.__name__.lower() + 's' for t in Model._component_types] sets = [getattr(self, name) for name in set_names] return sets
[docs] def all_components(self): """Return a ComponentSet containing all components in the model.""" cset_all = ComponentSet() for cset in self.all_component_sets(): cset_all |= cset return cset_all
@property def components(self): return self.all_components()
[docs] def parameters_rules(self): """Return a ComponentSet of the parameters used in rules.""" # rate_reverse is None for irreversible rules, so we'll need to filter those out cset = ComponentSet(p for r in self.rules for p in (r.rate_forward, r.rate_reverse) if p is not None) # intersect with original parameter list to retain ordering return self.parameters & cset
[docs] def parameters_initial_conditions(self): """Return a ComponentSet of initial condition parameters.""" cset = ComponentSet(ic.value for ic in self.initials) # intersect with original parameter list to retain ordering return self.parameters & cset
[docs] def parameters_compartments(self): """Return a ComponentSet of compartment size parameters.""" cset = ComponentSet(c.size for c in self.compartments) # intersect with original parameter list to retain ordering return self.parameters & cset
[docs] def parameters_expressions(self): """Return a ComponentSet of the parameters used in expressions.""" cset = ComponentSet() for expr in self.expressions: for sym in expr.expand_expr().free_symbols: if sym in self.parameters: cset.add(sym) # intersect with original parameter list to retain ordering return self.parameters & cset
[docs] def parameters_unused(self): """Return a ComponentSet of unused parameters.""" cset_used = (self.parameters_rules() | self.parameters_initial_conditions() | self.parameters_compartments() | self.parameters_expressions()) return self.parameters - cset_used
[docs] def expressions_constant(self): """Return a ComponentSet of constant expressions.""" cset = ComponentSet(e for e in self.expressions if e.is_constant_expression()) return cset
[docs] def expressions_dynamic(self, include_local=True): """Return a ComponentSet of non-constant expressions.""" cset = self.expressions - self.expressions_constant() if not include_local: cset = ComponentSet(e for e in cset if not e.is_local) return cset
@property def odes(self): """Return sympy Expressions for the time derivative of each species.""" return self._odes @property def stoichiometry_matrix(self): """Return the stoichiometry matrix for the reaction network.""" if self._stoichiometry_matrix is None: shape = (len(self.species), len(self.reactions)) sm = scipy.sparse.lil_matrix(shape, dtype='int') for i, reaction in enumerate(self.reactions): for r in reaction['reactants']: sm[r, i] -= 1 for p in reaction['products']: sm[p, i] += 1 fixed = [i for i, ic in enumerate(self.initials) if ic.fixed] sm[fixed, :] = 0 self._stoichiometry_matrix = sm.tocsr() return self._stoichiometry_matrix
[docs] def add_component(self, other): """Add a component to the model.""" # We have a container for each type of component. This code determines # the right one based on the class of the object being added. for t, cset in zip(Model._component_types, self.all_component_sets()): if isinstance(other, t): cset.add(other) other.model = weakref.ref(self) break else: raise Exception("Tried to add component of unknown type '%s' to " "model" % type(other))
[docs] def add_annotation(self, annotation): """Add an annotation to the model.""" self.annotations.append(annotation)
[docs] def get_annotations(self, subject): """Return all annotations for the given subject.""" annotations = [] for a in self.annotations: if a.subject is subject: annotations.append(a) return annotations
def _rename_component(self, component, new_name): """ Change a component's name. This has to be done through the Model because the ComponentSet needs to be updated as well as the component's `name` field. """ for cset in self.all_component_sets(): if component in cset: cset.rename(component, new_name) def add_initial(self, initial): if initial in self.initials: return if any( initial.pattern.is_equivalent_to(other.pattern) for other in self.initials ): raise InvalidInitialConditionError("Duplicate species") self.initials.append(initial)
[docs] def initial(self, pattern, value, fixed=False): """Add an initial condition. This method is deprecated. Instead, create an Initial object and pass it to add_initial. """ warnings.warn( 'Model.initial will be removed in a future version. Instead,' ' create an Initial object and pass it to Model.add_initial.', DeprecationWarning ) self.add_initial(Initial(pattern, value, fixed, _export=False))
@property def initial_conditions(self): warnings.warn( 'Model.initial_conditions will be removed in a future version.' ' Instead, you can get a list of Initial objects with' ' Model.initials.', DeprecationWarning ) return self._initial_conditions
[docs] def update_initial_condition_pattern(self, before_pattern, after_pattern): """ Update the pattern associated with an initial condition. Leaves the Parameter object associated with the initial condition unchanged while modifying the pattern associated with that condition. For example this is useful for changing the state of a site on a monomer or complex associated with an initial condition without having to create an independent initial condition, and parameter, associated with that alternative state. Parameters ---------- before_pattern : ComplexPattern The concrete pattern specifying the (already existing) initial condition. If the model does not contain an initial condition for the pattern, a ValueError is raised. after_pattern : ComplexPattern The concrete pattern specifying the new pattern to use to replace before_pattern. """ before_pattern = as_complex_pattern(before_pattern) # Get the initial condition index ic_index_list = [ i for i, ic in enumerate(self.initials) if ic.pattern.is_equivalent_to(before_pattern) ] # If the initial condition to replace is not found, raise an error if not ic_index_list: raise ValueError("No initial condition found for pattern %s" % before_pattern) # If more than one matching initial condition is found, raise an # error (this should never happen, because duplicate initial conditions # are not allowed to be created) assert len(ic_index_list) == 1 # Replace the pattern in the initial condition initial_index = ic_index_list[0] self.initials[initial_index].pattern = after_pattern
[docs] def get_species_index(self, complex_pattern): """ Return the index of a species. Parameters ---------- complex_pattern : ComplexPattern A concrete pattern specifying the species to find. """ # FIXME I don't even want to think about the inefficiency of this, but at least it works try: return next((i for i, s_cp in enumerate(self.species) if s_cp.is_equivalent_to(complex_pattern))) except StopIteration: return None
[docs] def has_synth_deg(self): """Return true if model uses synthesis or degradation reactions.""" return any(r.is_synth() or r.is_deg() for r in self.rules)
[docs] def enable_synth_deg(self): """Add components needed to support synthesis and degradation rules.""" warnings.warn('This function is no longer needed, and no longer has ' 'any effect.', DeprecationWarning)
[docs] def reset_equations(self): """Clear out fields generated by bng.generate_equations or the like.""" self.species = [] self.reactions = [] self.reactions_bidirectional = [] self._stoichiometry_matrix = None self._derived_parameters = ComponentSet() self._derived_expressions = ComponentSet() for obs in self.observables: obs.species = [] obs.coefficients = []
def __repr__(self): return ("<%s '%s' (monomers: %d, rules: %d, parameters: %d, " "expressions: %d, compartments: %d) at 0x%x>" % (self.__class__.__name__, self.name, len(self.monomers), len(self.rules), len(self.parameters), len(self.expressions), len(self.compartments), id(self)))
[docs]class InvalidComplexPatternException(Exception): """Expression can not be cast as a ComplexPattern.""" pass
[docs]class InvalidReactionPatternException(Exception): """Expression can not be cast as a ReactionPattern.""" pass
[docs]class InvalidReversibleSynthesisDegradationRule(Exception): """Synthesis or degradation rule defined as reversible.""" def __init__(self): Exception.__init__(self, "Synthesis and degradation rules may not be" "reversible.")
[docs]class ExpressionError(ValueError): """Expected an Expression but got something else.""" pass
[docs]class ConstantExpressionError(ValueError): """Expected a constant Expression but got something else.""" pass
[docs]class ModelExistsWarning(UserWarning): """A second model was declared in a module that already contains one.""" pass
[docs]class SymbolExistsWarning(UserWarning): """A component declaration or rename overwrote an existing symbol.""" pass
[docs]class InvalidComponentNameError(ValueError): """Inappropriate component name.""" def __init__(self, name): ValueError.__init__(self, "Not a valid component name: '%s'" % name)
[docs]class InvalidInitialConditionError(ValueError): """Invalid initial condition pattern."""
[docs]class DuplicateMonomerError(ValueError): pass
[docs]class DuplicateSiteError(ValueError): pass
[docs]class UnknownSiteError(ValueError): pass
[docs]class CompartmentAlreadySpecifiedError(ValueError): pass
[docs]class TagAlreadySpecifiedError(ValueError): pass
[docs]class ModelNotDefinedError(RuntimeError): """SelfExporter method was called before a model was defined.""" def __init__(self): super(RuntimeError, self).__init__( "A Model must be declared before declaring any model components" )
[docs]class ComponentSet(collections.Set, collections.Mapping, collections.Sequence): """ An add-and-read-only container for storing model Components. It behaves mostly like an ordered set, but components can also be retrieved by name *or* index by using the [] operator (like a combination of a dict and a list). Components cannot be removed or replaced, but they can be renamed. Iteration returns the component objects. Parameters ---------- iterable : iterable of Components, optional Initial contents of the set. """ # The implementation is based on a list instead of a linked list (as # OrderedSet is), since we only allow add and retrieve, not delete. def __init__(self, iterable=None): self._elements = [] self._map = {} self._index_map = {} if iterable is not None: for value in iterable: self.add(value) def __iter__(self): return iter(self._elements) def __contains__(self, c): if not isinstance(c, Component): raise TypeError("Can only work with Components, got a %s" % type(c)) return c.name in self._map and self[c.name] is c def __len__(self): return len(self._elements) def add(self, c): if c not in self: if c.name in self._map: raise ComponentDuplicateNameError( "Tried to add a component with a duplicate name: %s" % c.name) self._elements.append(c) self._map[c.name] = c self._index_map[c.name] = len(self._elements) - 1 def __getitem__(self, key): # Must support both Sequence and Mapping behavior. This means # stringified integer Mapping keys (like "0") are forbidden, but since # all Component names must be valid Python identifiers, integers are # ruled out anyway. if isinstance(key, (int, long, slice)): return self._elements[key] else: return self._map[key] def __getattr__(self, name): try: return self[name] except KeyError as e: raise AttributeError("Model has no component '%s'" % name) def __setstate__(self, state): self.__dict__ = state def __dir__(self): return self.keys()
[docs] def get(self, key, default=None): if isinstance(key, (int, long)): raise ValueError("get is undefined for integer arguments, use []" "instead") try: return self[key] except KeyError: return default
[docs] def filter(self, filter_predicate): """ Filter a ComponentSet using a predicate or set of predicates Parameters ---------- filter_predicate: callable or pysb.pattern.FilterPredicate A predicate (condition) to test each Component in the ComponentSet against. This can either be an anonymous "lambda" function or a subclass of pysb.pattern.FilterPredicate. For lambda functions, the argument is a single Component and return value is a boolean indicating a match or not. Returns ------- ComponentSet A ComponentSet containing Components matching all of the supplied filters Examples -------- >>> from pysb.examples.earm_1_0 import model >>> from pysb.pattern import Name, Pattern, Module, Function >>> m = model.monomers Find parameters exactly equal to 10000: >>> model.parameters.filter(lambda c: c.value == 1e4) \ # doctest:+NORMALIZE_WHITESPACE ComponentSet([ Parameter('pC3_0', 10000.0), Parameter('pC6_0', 10000.0), ]) Find rules with a forward rate < 1e-8, using a custom function: >>> model.rules.filter(lambda c: c.rate_forward.value < 1e-8) \ # doctest: +NORMALIZE_WHITESPACE ComponentSet([ Rule('bind_pC3_Apop', Apop(b=None) + pC3(b=None) | Apop(b=1) % pC3(b=1), kf25, kr25), ]) We can also use some built in predicates for more complex matching scenarios, including combining multiple predicates. Find rules with a name beginning with "inhibit" that contain cSmac: >>> model.rules.filter(Name('^inhibit') & Pattern(m.cSmac())) \ # doctest: +NORMALIZE_WHITESPACE ComponentSet([ Rule('inhibit_cSmac_by_XIAP', cSmac(b=None) + XIAP(b=None) | cSmac(b=1) % XIAP(b=1), kf28, kr28), ]) Find rules with any form of Bax (i.e. Bax, aBax, mBax): >>> model.rules.filter(Pattern(m.Bax) | Pattern(m.aBax) | \ Pattern(m.MBax)) # doctest: +NORMALIZE_WHITESPACE ComponentSet([ Rule('bind_Bax_tBid', tBid(b=None) + Bax(b=None) | tBid(b=1) % Bax(b=1), kf12, kr12), Rule('produce_aBax_via_tBid', tBid(b=1) % Bax(b=1) >> tBid(b=None) + aBax(b=None), kc12), Rule('transloc_MBax_aBax', aBax(b=None) | MBax(b=None), kf13, kr13), Rule('inhibit_MBax_by_Bcl2', MBax(b=None) + Bcl2(b=None) | MBax(b=1) % Bcl2(b=1), kf14, kr14), Rule('dimerize_MBax_to_Bax2', MBax(b=None) + MBax(b=None) | Bax2(b=None), kf15, kr15), ]) Count the number of parameter that don't start with kf (note the ~ negation operator): >>> len(model.parameters.filter(~Name('^kf'))) 60 Get components not defined in this module (file). In this case, everything is defined in one file, but for multi-file models this becomes more useful: >>> model.components.filter(~Module('^pysb.examples.earm_1_0$')) ComponentSet([ ]) Count the number of rules defined in the 'catalyze' function: >>> len(model.rules.filter(Function('^catalyze$'))) 24 """ return ComponentSet(filter(filter_predicate, self))
def iterkeys(self): for c in self: yield c.name def itervalues(self): return self.__iter__() def iteritems(self): for c in self: yield (c.name, c)
[docs] def keys(self): return [c.name for c in self]
[docs] def values(self): return [c for c in self]
[docs] def items(self): return list(zip(self.keys(), self))
[docs] def index(self, c): # We can implement this in O(1) ourselves, whereas the Sequence mixin # implements it in O(n). if not c in self: raise ValueError("%s is not in ComponentSet" % c) return self._index_map[c.name]
def __and__(self, other): # We reimplement this because collections.Set's __and__ mixin iterates # over other, not self. That implementation ends up retaining the # ordering of other, but we'd like to keep the ordering of self instead. # We require other to be a ComponentSet too so we know it will support # "in" efficiently. if not isinstance(other, ComponentSet): return collections.Set.__and__(self, other) return ComponentSet(value for value in self if value in other) def __rand__(self, other): return self.__and__(other) def __ror__(self, other): return self.__or__(other) def __rxor__(self, other): return self.__xor__(other) def __repr__(self): return 'ComponentSet([\n' + \ ''.join(' %s,\n' % repr(x) for x in self) + \ ' ])'
[docs] def rename(self, c, new_name): """Change the name of component `c` to `new_name`.""" for m in self._map, self._index_map: m[new_name] = m[c.name] del m[c.name]
[docs]class OdeView(collections.Sequence): """Compatibility shim for the Model.odes property.""" # This is necessarily coupled pretty tightly with Model. Note that we # faithfully emulate the detail of the original implementation in which odes # is an empty list before the equation generation process is run (and after # reset_equations is called). Now the "empty" condition is when species is # empty. def __init__(self, model): self.model = model def __getitem__(self, key): if not self.model.species: raise IndexError('list index out of range') if isinstance(key, slice): return [self[k] for k in range(*key.indices(len(self)))] sr = self.model.stoichiometry_matrix[key] terms = [sympy.Mul(self.model.reactions[i]['rate'], v, evaluate=False) for i, v in zip(sr.indices, sr.data)] return sympy.Add(*terms, evaluate=False) def __len__(self): return len(self.model.species)
[docs]class InitialConditionsView(collections.Sequence): """Compatibility shim for the Model.initial_conditions property.""" def __init__(self, model): self.model = model def __getitem__(self, key): initial = self.model.initials[key] return (initial.pattern, initial.value) def __len__(self): return len(self.model.initials)
[docs]class ComponentDuplicateNameError(ValueError): """A component was added with the same name as an existing one.""" pass
[docs]def extract_site_conditions(conditions=None, **kwargs): """Parse MonomerPattern/ComplexPattern site conditions.""" # enforce site conditions as kwargs or a dict but not both if conditions and kwargs: raise RedundantSiteConditionsError() # handle normal cases elif conditions: site_conditions = conditions.copy() else: site_conditions = kwargs return site_conditions
[docs]class RedundantSiteConditionsError(ValueError): """Both conditions dict and kwargs both passed to create pattern.""" def __init__(self): ValueError.__init__( self, ("Site conditions may be specified as EITHER keyword arguments " "OR a single dict"))
[docs]class DanglingBondError(ValueError): pass
[docs]class ReusedBondError(ValueError): pass
# Some light infrastructure for defining symbols that act like "keywords", i.e. # they are immutable singletons that stringify to their own name. Regular old # classes almost fit the bill, except that their __str__ method prepends the # complete module hierarchy to the base class name. The KeywordMeta class here # implements an alternate __str__ method which just returns the base name. class KeywordMeta(type): def __repr__(cls): return cls.__name__ def __str__(cls): return repr(cls) # Define Keyword class with KeywordMeta metaclass in a Python 2 and 3 # compatible way class Keyword(KeywordMeta("KeywordMetaBase", (object, ), {})): pass # The keywords.
[docs]class ANY(Keyword): """Site must have a bond, but identity of binding partner is irrelevant. Use ANY in a MonomerPattern site_conditions dict to indicate that a site must have a bond without specifying what the binding partner should be. Equivalent to the "+" bond modifier in BNG.""" pass
[docs]class WILD(Keyword): """Site may be bound or unbound. Use WILD as part of a (state, WILD) tuple in a MonomerPattern site_conditions dict to indicate that a site must have the given state, irrespective of the presence or absence of a bond. (Specifying only the state implies there must not be a bond). A bare WILD in a site_conditions dict is also permissible, but as this has the same meaning as the much simpler option of leaving the given site out of the dict entirely, this usage is deprecated. Equivalent to the "?" bond modifier in BNG.""" pass
warnings.simplefilter('always', ModelExistsWarning) warnings.simplefilter('always', SymbolExistsWarning)