def export(self):
"""Export Python code for simulation of a model without PySB.
Returns
-------
string
String containing the standalone Python code.
"""
if self.model.expressions:
raise ExpressionsNotSupported()
if self.model.compartments:
raise CompartmentsNotSupported()
output = StringIO()
pysb.bng.generate_equations(self.model)
# Note: This has a lot of duplication from pysb.integrate.
# Can that be helped?
code_eqs = '\n'.join([
'ydot[%d] = %s;' % (i, sympy.ccode(self.model.odes[i]))
for i in range(len(self.model.odes))
])
code_eqs = re.sub(r'__s(\d+)', lambda m: 'y[%s]' % (int(m.group(1))),
code_eqs)
for i, p in enumerate(self.model.parameters):
code_eqs = re.sub(r'\b(%s)\b' % p.name, 'p[%d]' % i, code_eqs)
if self.docstring:
output.write('"""')
output.write(self.docstring)
output.write('"""\n\n')
output.write("# exported from PySB model '%s'\n" % self.model.name)
output.write(
pad(r"""
import numpy
import scipy.integrate
import collections
import itertools
import distutils.errors
"""))
output.write(
pad(r"""
_use_cython = False
# try to inline a C statement to see if Cython is functional
try:
import Cython
except ImportError:
Cython = None
if Cython:
from Cython.Compiler.Errors import CompileError
try:
Cython.inline('x = 1', force=True, quiet=True)
_use_cython = True
except (CompileError,
distutils.errors.CompileError,
ValueError):
pass
Parameter = collections.namedtuple('Parameter', 'name value')
Observable = collections.namedtuple('Observable', 'name species coefficients')
Initial = collections.namedtuple('Initial', 'param_index species_index')
"""))
output.write("\n")
output.write("class Model(object):\n")
init_data = {
'num_species': len(self.model.species),
'num_params': len(self.model.parameters),
'num_observables': len(self.model.observables),
'num_ics': len(self.model.initials),
}
output.write(
pad(
r"""
def __init__(self):
self.y = None
self.yobs = None
self.y0 = numpy.empty(%(num_species)d)
self.ydot = numpy.empty(%(num_species)d)
self.sim_param_values = numpy.empty(%(num_params)d)
self.parameters = [None] * %(num_params)d
self.observables = [None] * %(num_observables)d
self.initials = [None] * %(num_ics)d
""", 4) % init_data)
for i, p in enumerate(self.model.parameters):
p_data = (i, repr(p.name), p.value)
output.write(" " * 8)
output.write("self.parameters[%d] = Parameter(%s, %.17g)\n" %
p_data)
output.write("\n")
for i, obs in enumerate(self.model.observables):
obs_data = (i, repr(obs.name), repr(obs.species),
repr(obs.coefficients))
output.write(" " * 8)
output.write("self.observables[%d] = Observable(%s, %s, %s)\n" %
obs_data)
output.write("\n")
for i, ic in enumerate(self.model.initials):
ic_data = (i, self.model.parameters.index(ic.value),
self.model.get_species_index(ic.pattern))
output.write(" " * 8)
output.write("self.initials[%d] = Initial(%d, %d)\n" % ic_data)
output.write("\n")
output.write(" " * 8)
if 'math.' in code_eqs:
code_eqs = 'import math\n' + code_eqs
output.write('code_eqs = \'\'\'\n%s\n\'\'\'\n' %
code_eqs.replace(';', ''))
output.write(" " * 8)
output.write("if _use_cython:\n")
output.write(
pad(
r"""
def ode_rhs(t, y, p):
ydot = self.ydot
Cython.inline(code_eqs, quiet=True)
return ydot
""", 12))
output.write(" else:\n")
output.write(
pad(
r"""
def ode_rhs(t, y, p):
ydot = self.ydot
exec(code_eqs)
return ydot
""", 12))
output.write(" " * 8)
output.write('self.integrator = scipy.integrate.ode(ode_rhs)\n')
output.write(" " * 8)
output.write("self.integrator.set_integrator('vode', method='bdf', "
"with_jacobian=True)\n")
# note the simulate method is fixed, i.e. it doesn't require any templating
output.write(
pad(
r"""
def simulate(self, tspan, param_values=None, view=False):
if param_values is not None:
# accept vector of parameter values as an argument
if len(param_values) != len(self.parameters):
raise Exception("param_values must have length %d" %
len(self.parameters))
self.sim_param_values[:] = param_values
else:
# create parameter vector from the values in the model
self.sim_param_values[:] = [p.value for p in self.parameters]
self.y0.fill(0)
for ic in self.initials:
self.y0[ic.species_index] = self.sim_param_values[ic.param_index]
if self.y is None or len(tspan) != len(self.y):
self.y = numpy.empty((len(tspan), len(self.y0)))
if len(self.observables):
self.yobs = numpy.ndarray(len(tspan),
list(zip((obs.name for obs in self.observables),
itertools.repeat(float))))
else:
self.yobs = numpy.ndarray((len(tspan), 0))
self.yobs_view = self.yobs.view(float).reshape(len(self.yobs),
-1)
# perform the actual integration
self.integrator.set_initial_value(self.y0, tspan[0])
self.integrator.set_f_params(self.sim_param_values)
self.y[0] = self.y0
t = 1
while self.integrator.successful() and self.integrator.t < tspan[-1]:
self.y[t] = self.integrator.integrate(tspan[t])
t += 1
for i, obs in enumerate(self.observables):
self.yobs_view[:, i] = \
(self.y[:, obs.species] * obs.coefficients).sum(1)
if view:
y_out = self.y.view()
yobs_out = self.yobs.view()
for a in y_out, yobs_out:
a.flags.writeable = False
else:
y_out = self.y.copy()
yobs_out = self.yobs.copy()
return (y_out, yobs_out)
""", 4))
return output.getvalue()
def export(self):
"""Generate a MATLAB class definition containing the ODEs for the PySB
model associated with the exporter.
Returns
-------
string
String containing the MATLAB code for an implementation of the
model's ODEs.
"""
output = StringIO()
pysb.bng.generate_equations(self.model)
docstring = ''
if self.docstring:
docstring += self.docstring.replace('\n', '\n % ')
# Substitute underscores for any dots in the model name
model_name = self.model.name.replace('.', '_')
# -- Parameters and Initial conditions -------
# Declare the list of parameters as a struct
params_str = 'self.parameters = struct( ...\n'+' '*16
params_str_list = []
for i, p in enumerate(self.model.parameters):
# Add parameter to struct along with nominal value
cur_p_str = "'%s', %.17g" % (_fix_underscores(p.name), p.value)
# Decide whether to continue or terminate the struct declaration:
if i == len(self.model.parameters) - 1:
cur_p_str += ');' # terminate
else:
cur_p_str += ', ...' # continue
params_str_list.append(cur_p_str)
# Format and indent the params struct declaration
params_str += ('\n'+' '*16).join(params_str_list)
# Fill in an array of the initial conditions based on the named
# parameter values
initial_values_str = ('initial_values = zeros(1,%d);\n'+' '*12) % \
len(self.model.species)
initial_values_str += ('\n'+' '*12).join(
['initial_values(%d) = self.parameters.%s; %% %s' %
(i+1, _fix_underscores(ic[1].name), ic[0])
for i, ic in enumerate(self.model.initial_conditions)])
# -- Build observables declaration --
observables_str = 'self.observables = struct( ...\n'+' '*16
observables_str_list = []
for i, obs in enumerate(self.model.observables):
# Associate species and coefficient lists with observable names,
# changing from zero- to one-based indexing
cur_obs_str = "'%s', [%s; %s]" % \
(_fix_underscores(obs.name),
' '.join([str(sp+1) for sp in obs.species]),
' '.join([str(c) for c in obs.coefficients]))
# Decide whether to continue or terminate the struct declaration:
if i == len(self.model.observables) - 1:
cur_obs_str += ');' # terminate
else:
cur_obs_str += ', ...' # continue
observables_str_list.append(cur_obs_str)
# Format and indent the observables struct declaration
observables_str += ('\n'+' '*16).join(observables_str_list)
# -- Build ODEs -------
# Build a stringified list of species
species_list = ['%% %s;' % s for i, s in enumerate(self.model.species)]
# Build the ODEs as strings from the model.odes array
odes_list = ['y(%d,1) = %s;' % (i+1, sympy.ccode(self.model.odes[i]))
for i in range(len(self.model.odes))]
# Zip the ODEs and species string lists and then flatten them
# (results in the interleaving of the two lists)
odes_species_list = [item for sublist in zip(species_list, odes_list)
for item in sublist]
# Flatten to a string and add correct indentation
odes_str = ('\n'+' '*12).join(odes_species_list)
# Change species names from, e.g., '__s(0)' to 'y0(1)' (note change
# from zero-based indexing to 1-based indexing)
odes_str = re.sub(r'__s(\d+)', \
lambda m: 'y0(%s)' % (int(m.group(1))+1), odes_str)
# Change C code 'pow' function to MATLAB 'power' function
odes_str = re.sub(r'pow\(', 'power(', odes_str)
# Prepend 'p.' to named parameters and fix any underscores
for i, p in enumerate(self.model.parameters):
odes_str = re.sub(r'\b(%s)\b' % p.name,
'p.%s' % _fix_underscores(p.name), odes_str)
# -- Build final output --
output.write(pad(r"""
classdef %(model_name)s
%% %(docstring)s
%% A class implementing the ordinary differential equations
%% for the %(model_name)s model.
%%
%% Save as %(model_name)s.m.
%%
%% Generated by pysb.export.matlab.MatlabExporter.
%%
%% Properties
%% ----------
%% observables : struct
%% A struct containing the names of the observables from the
%% PySB model as field names. Each field in the struct
%% maps the observable name to a matrix with two rows:
%% the first row specifies the indices of the species
%% associated with the observable, and the second row
%% specifies the coefficients associated with the species.
%% For any given timecourse of model species resulting from
%% integration, the timecourse for an observable can be
%% retrieved using the get_observable method, described
%% below.
%%
%% parameters : struct
%% A struct containing the names of the parameters from the
%% PySB model as field names. The nominal values are set by
%% the constructor and their values can be overriden
%% explicitly once an instance has been created.
%%
%% Methods
%% -------
%% %(model_name)s.odes(tspan, y0)
%% The right-hand side function for the ODEs of the model,
%% for use with MATLAB ODE solvers (see Examples).
%%
%% %(model_name)s.get_initial_values()
%% Returns a vector of initial values for all species,
%% specified in the order that they occur in the original
%% PySB model (i.e., in the order found in model.species).
%% Non-zero initial conditions are specified using the
%% named parameters included as properties of the instance.
%% Hence initial conditions other than the defaults can be
%% used by assigning a value to the named parameter and then
%% calling this method. The vector returned by the method
%% is used for integration by passing it to the MATLAB
%% solver as the y0 argument.
%%
%% %(model_name)s.get_observables(y)
%% Given a matrix of timecourses for all model species
%% (i.e., resulting from an integration of the model),
%% get the trajectories corresponding to the observables.
%% Timecourses are returned as a struct which can be
%% indexed by observable name.
%%
%% Examples
%% --------
%% Example integration using default initial and parameter
%% values:
%%
%% >> m = %(model_name)s();
%% >> tspan = [0 100];
%% >> [t y] = ode15s(@m.odes, tspan, m.get_initial_values());
%%
%% Retrieving the observables:
%%
%% >> y_obs = m.get_observables(y)
%%
properties
observables
parameters
end
methods
function self = %(model_name)s()
%% Assign default parameter values
%(params_str)s
%% Define species indices (first row) and coefficients
%% (second row) of named observables
%(observables_str)s
end
function initial_values = get_initial_values(self)
%% Return the vector of initial conditions for all
%% species based on the values of the parameters
%% as currently defined in the instance.
%(initial_values_str)s
end
function y = odes(self, tspan, y0)
%% Right hand side function for the ODEs
%% Shorthand for the struct of model parameters
p = self.parameters;
%(odes_str)s
end
function y_obs = get_observables(self, y)
%% Retrieve the trajectories for the model observables
%% from a matrix of the trajectories of all model
%% species.
%% Initialize the struct of observable timecourses
%% that we will return
y_obs = struct();
%% Iterate over the observables;
observable_names = fieldnames(self.observables);
for i = 1:numel(observable_names)
obs_matrix = self.observables.(observable_names{i});
species = obs_matrix(1, :);
coefficients = obs_matrix(2, :);
y_obs.(observable_names{i}) = ...
y(:, species) * coefficients';
end
end
end
end
""", 0) %
{'docstring': docstring,
'model_name': model_name,
'params_str':params_str,
'initial_values_str': initial_values_str,
'observables_str': observables_str,
'params_str': params_str,
'odes_str': odes_str})
return output.getvalue()
def export(self):
"""Export STAN code for simulation of a model using STAN
Returns
-------
string
String containing the STAN code.
"""
output = StringIO()
pysb.bng.generate_equations(self.model)
# Note: This has a lot of duplication from pysb.integrate.
# Can that be helped?
code_eqs = '\n'.join(['ydot[%d] = %s;' %
(i+1, sympy.ccode(self.model.odes[i]))
for i in range(len(self.model.odes))])
code_eqs = re.sub(r's(\d+)',
lambda m: 'y[%s]' % (int(m.group(1))+1), code_eqs)
for i, p in enumerate(self.model.parameters):
code_eqs = re.sub(r'\b(%s)\b' % p.name, 'p[%s]' % str(i+1), code_eqs)
init_data = {
'num_species': len(self.model.species),
'num_params': len(self.model.parameters),
'num_observables': len(self.model.observables),
'num_ics': len(self.model.initial_conditions),
}
if self.docstring:
output.write('"""')
output.write(self.docstring)
output.write('"""\n\n')
output.write("// exported from PySB model '%s'\n" % self.model.name)
# output independent STAN model and simulation code
# first write the STAN code as a string
#output.write('stan_code = r"""')
output.write("functions{")
# EDIT BY DUNCAN KIRBY: REMOVE '_' FROM code_eqs TO GET SIMULATIONS TO RUN
code_eqs = re.sub('_','',code_eqs)
output.write(pad(r"""
real[] ode_rhs(real t,
real[] y,
real[] p,
real[] x_r,
int[] x_i){
real ydot[%d];""",4) % init_data['num_species'])
output.write(r"""
%s
return ydot;
}
}
""" % pad('\n' + code_eqs, 8).strip())
# note the simulate method is fixed, i.e. it doesn't require any templating
output.write(r"""
data {
int<lower=1> T;
real t0;
real ts[%d];
}
transformed data {
real x_r[0];
int x_i[0];
}
parameters{
}
transformed parameters {
real y0[%d];
real p[%d];
""" % (72,init_data['num_species'],init_data['num_params']))
# initial conditions
species_stringList = [str(el) for el in self.model.species]
used_indices=[]
for ic in self.model.initial_conditions:
y_index = species_stringList.index(str(ic[0]))+1
used_indices.append(y_index)
output.write(" y0[%d] = %d;\n" % (y_index, ic[1].value))
for i in range(1,init_data['num_species']+1):
if i not in used_indices:
output.write(" y0[%d] = 0;\n" % i)
# model parameter vector
for i, p in enumerate(self.model.parameters):
p_data = (i+1, p.value, repr(p.name))
output.write(" p[%d] = %.8g; // %s\n" % p_data)
output.write(r"""
}
model {
real y[72,%d];
real observables[72,%d];
y = integrate_ode_rk45(ode_rhs, y0, t0, ts, p, x_r, x_i);
""" % (init_data['num_species'],init_data['num_observables']))
# observables
output.write(""" for (t in 1:72) {""")
output.write("\n")
for i, obs in enumerate(self.model.observables):
ycoords = [j for j in obs.species]
for ind in range(len(ycoords)):# offset indices by 1
ycoords[ind]+=1
if ycoords == []:# pass 0 to observables which don't appear in ODE equations
ycoords = 0
obs_data = (i+1, str(ycoords).replace(", ","]+y[t,")[1:], repr(obs.name))
output.write(" " * 8)
if ycoords==0:
output.write("observables[t,%d] =%s 0; // %s\n" % obs_data)
else:
output.write("observables[t,%d] = y[t,%s; // %s\n" % obs_data)
output.write(""" }
}""")
#output.write('"""')
# now write the simulation code
output.write(r"""
# suggested python code:
/*
# Import the required libraries
import pystan
import numpy as np
import scipy
import os
import pickle
from matplotlib import pyplot as plt
# Check to see if we can avoid compiling the model:
cwd=os.getcwd()
if os.path.isfile(cwd+'/STAN_alpha.pkl'):
print('Model has been compiled')
sm = pickle.load(open('STAN_alpha.pkl','rb'))
else:
sm = pystan.StanModel(file='STAN_alpha.stan')
# save the compiled model for later use
with open('STAN_alpha.pkl','wb') as f:
pickle.dump(sm,f)
# Simulate the model
deltaT = 50
t_end = 3600
t0 = -1
ts = np.arange(0,t_end*deltaT,deltaT)""")
output.write(r"""
samples = sm.sampling(data={'T':t_end,'t0':t0,'ts':ts},
algorithm='Fixed_param',
seed=42,
chains=1,
iter=1)
#samples.plot()
#plt.show()
# Plot TotalpSTAT
res = samples.extract("observables",permuted=False)['observables'][0][0]
plt.plot(range(0,t_end,deltaT),res[:,11])
plt.show()
*/""")
return output.getvalue()
def export(self):
"""Generate a MATLAB class definition containing the ODEs for the PySB
model associated with the exporter.
Returns
-------
string
String containing the MATLAB code for an implementation of the
model's ODEs.
"""
output = StringIO()
pysb.bng.generate_equations(self.model)
docstring = ''
if self.docstring:
docstring += self.docstring.replace('\n', '\n % ')
# Substitute underscores for any dots in the model name
model_name = self.model.name.replace('.', '_')
# -- Parameters and Initial conditions -------
# Declare the list of parameters as a struct
params_str = 'self.parameters = struct( ...\n' + ' ' * 16
params_str_list = []
for i, p in enumerate(self.model.parameters):
# Add parameter to struct along with nominal value
cur_p_str = "'%s', %.17g" % (_fix_underscores(p.name), p.value)
# Decide whether to continue or terminate the struct declaration:
if i == len(self.model.parameters) - 1:
cur_p_str += ');' # terminate
else:
cur_p_str += ', ...' # continue
params_str_list.append(cur_p_str)
# Format and indent the params struct declaration
params_str += ('\n' + ' ' * 16).join(params_str_list)
# Fill in an array of the initial conditions based on the named
# parameter values
initial_values_str = ('initial_values = zeros(1,%d);\n'+' '*12) % \
len(self.model.species)
initial_values_str += ('\n' + ' ' * 12).join([
'initial_values(%d) = self.parameters.%s; %% %s' %
(i + 1, _fix_underscores(ic[1].name), ic[0])
for i, ic in enumerate(self.model.initial_conditions)
])
# -- Build observables declaration --
observables_str = 'self.observables = struct( ...\n' + ' ' * 16
observables_str_list = []
for i, obs in enumerate(self.model.observables):
# Associate species and coefficient lists with observable names,
# changing from zero- to one-based indexing
cur_obs_str = "'%s', [%s; %s]" % \
(_fix_underscores(obs.name),
' '.join([str(sp+1) for sp in obs.species]),
' '.join([str(c) for c in obs.coefficients]))
# Decide whether to continue or terminate the struct declaration:
if i == len(self.model.observables) - 1:
cur_obs_str += ');' # terminate
else:
cur_obs_str += ', ...' # continue
observables_str_list.append(cur_obs_str)
# Format and indent the observables struct declaration
observables_str += ('\n' + ' ' * 16).join(observables_str_list)
# -- Build ODEs -------
# Build a stringified list of species
species_list = ['%% %s;' % s for i, s in enumerate(self.model.species)]
# Build the ODEs as strings from the model.odes array
odes_list = [
'y(%d,1) = %s;' % (i + 1, sympy.ccode(self.model.odes[i]))
for i in range(len(self.model.odes))
]
# Zip the ODEs and species string lists and then flatten them
# (results in the interleaving of the two lists)
odes_species_list = [
item for sublist in zip(species_list, odes_list)
for item in sublist
]
# Flatten to a string and add correct indentation
odes_str = ('\n' + ' ' * 12).join(odes_species_list)
# Change species names from, e.g., '__s(0)' to 'y0(1)' (note change
# from zero-based indexing to 1-based indexing)
odes_str = re.sub(r'__s(\d+)', \
lambda m: 'y0(%s)' % (int(m.group(1))+1), odes_str)
# Change C code 'pow' function to MATLAB 'power' function
odes_str = re.sub(r'pow\(', 'power(', odes_str)
# Prepend 'p.' to named parameters and fix any underscores
for i, p in enumerate(self.model.parameters):
odes_str = re.sub(r'\b(%s)\b' % p.name,
'p.%s' % _fix_underscores(p.name), odes_str)
# -- Build final output --
output.write(
pad(
r"""
classdef %(model_name)s
%% %(docstring)s
%% A class implementing the ordinary differential equations
%% for the %(model_name)s model.
%%
%% Save as %(model_name)s.m.
%%
%% Generated by pysb.export.matlab.MatlabExporter.
%%
%% Properties
%% ----------
%% observables : struct
%% A struct containing the names of the observables from the
%% PySB model as field names. Each field in the struct
%% maps the observable name to a matrix with two rows:
%% the first row specifies the indices of the species
%% associated with the observable, and the second row
%% specifies the coefficients associated with the species.
%% For any given timecourse of model species resulting from
%% integration, the timecourse for an observable can be
%% retrieved using the get_observable method, described
%% below.
%%
%% parameters : struct
%% A struct containing the names of the parameters from the
%% PySB model as field names. The nominal values are set by
%% the constructor and their values can be overriden
%% explicitly once an instance has been created.
%%
%% Methods
%% -------
%% %(model_name)s.odes(tspan, y0)
%% The right-hand side function for the ODEs of the model,
%% for use with MATLAB ODE solvers (see Examples).
%%
%% %(model_name)s.get_initial_values()
%% Returns a vector of initial values for all species,
%% specified in the order that they occur in the original
%% PySB model (i.e., in the order found in model.species).
%% Non-zero initial conditions are specified using the
%% named parameters included as properties of the instance.
%% Hence initial conditions other than the defaults can be
%% used by assigning a value to the named parameter and then
%% calling this method. The vector returned by the method
%% is used for integration by passing it to the MATLAB
%% solver as the y0 argument.
%%
%% %(model_name)s.get_observables(y)
%% Given a matrix of timecourses for all model species
%% (i.e., resulting from an integration of the model),
%% get the trajectories corresponding to the observables.
%% Timecourses are returned as a struct which can be
%% indexed by observable name.
%%
%% Examples
%% --------
%% Example integration using default initial and parameter
%% values:
%%
%% >> m = %(model_name)s();
%% >> tspan = [0 100];
%% >> [t y] = ode15s(@m.odes, tspan, m.get_initial_values());
%%
%% Retrieving the observables:
%%
%% >> y_obs = m.get_observables(y)
%%
properties
observables
parameters
end
methods
function self = %(model_name)s()
%% Assign default parameter values
%(params_str)s
%% Define species indices (first row) and coefficients
%% (second row) of named observables
%(observables_str)s
end
function initial_values = get_initial_values(self)
%% Return the vector of initial conditions for all
%% species based on the values of the parameters
%% as currently defined in the instance.
%(initial_values_str)s
end
function y = odes(self, tspan, y0)
%% Right hand side function for the ODEs
%% Shorthand for the struct of model parameters
p = self.parameters;
%(odes_str)s
end
function y_obs = get_observables(self, y)
%% Retrieve the trajectories for the model observables
%% from a matrix of the trajectories of all model
%% species.
%% Initialize the struct of observable timecourses
%% that we will return
y_obs = struct();
%% Iterate over the observables;
observable_names = fieldnames(self.observables);
for i = 1:numel(observable_names)
obs_matrix = self.observables.(observable_names{i});
if isempty(obs_matrix)
y_obs.(observable_names{i}) = zeros(size(y, 1), 1);
continue
end
species = obs_matrix(1, :);
coefficients = obs_matrix(2, :);
y_obs.(observable_names{i}) = ...
y(:, species) * coefficients';
end
end
end
end
""", 0) % {
'docstring': docstring,
'model_name': model_name,
'params_str': params_str,
'initial_values_str': initial_values_str,
'observables_str': observables_str,
'params_str': params_str,
'odes_str': odes_str
})
return output.getvalue()
def export(self):
"""Export Python code for simulation of a model without PySB.
Returns
-------
string
String containing the standalone Python code.
"""
output = StringIO()
pysb.bng.generate_equations(self.model)
# Note: This has a lot of duplication from pysb.integrate.
# Can that be helped?
code_eqs = '\n'.join(['ydot[%d] = %s;' %
(i, sympy.ccode(self.model.odes[i]))
for i in range(len(self.model.odes))])
code_eqs = re.sub(r's(\d+)',
lambda m: 'y[%s]' % (int(m.group(1))), code_eqs)
for i, p in enumerate(self.model.parameters):
code_eqs = re.sub(r'\b(%s)\b' % p.name, 'p[%d]' % i, code_eqs)
if self.docstring:
output.write('"""')
output.write(self.docstring)
output.write('"""\n\n')
output.write("# exported from PySB model '%s'\n" % self.model.name)
output.write(pad(r"""
import numpy
import scipy.weave, scipy.integrate
import collections
import itertools
import distutils.errors
"""))
output.write(pad(r"""
_use_inline = False
# try to inline a C statement to see if inline is functional
try:
scipy.weave.inline('int i;', force=1)
_use_inline = True
except distutils.errors.CompileError:
pass
Parameter = collections.namedtuple('Parameter', 'name value')
Observable = collections.namedtuple('Observable', 'name species coefficients')
Initial = collections.namedtuple('Initial', 'param_index species_index')
"""))
output.write("\n")
output.write("class Model(object):\n")
init_data = {
'num_species': len(self.model.species),
'num_params': len(self.model.parameters),
'num_observables': len(self.model.observables),
'num_ics': len(self.model.initial_conditions),
}
output.write(pad(r"""
def __init__(self):
self.y = None
self.yobs = None
self.integrator = scipy.integrate.ode(self.ode_rhs)
self.integrator.set_integrator('vode', method='bdf',
with_jacobian=True)
self.y0 = numpy.empty(%(num_species)d)
self.ydot = numpy.empty(%(num_species)d)
self.sim_param_values = numpy.empty(%(num_params)d)
self.parameters = [None] * %(num_params)d
self.observables = [None] * %(num_observables)d
self.initial_conditions = [None] * %(num_ics)d
""", 4) % init_data)
for i, p in enumerate(self.model.parameters):
p_data = (i, repr(p.name), p.value)
output.write(" " * 8)
output.write("self.parameters[%d] = Parameter(%s, %.17g)\n" % p_data)
output.write("\n")
for i, obs in enumerate(self.model.observables):
obs_data = (i, repr(obs.name), repr(obs.species),
repr(obs.coefficients))
output.write(" " * 8)
output.write("self.observables[%d] = Observable(%s, %s, %s)\n" %
obs_data)
output.write("\n")
for i, (cp, param) in enumerate(self.model.initial_conditions):
ic_data = (i, self.model.parameters.index(param),
self.model.get_species_index(cp))
output.write(" " * 8)
output.write("self.initial_conditions[%d] = Initial(%d, %d)\n" %
ic_data)
output.write("\n")
output.write(" if _use_inline:\n")
output.write(pad(r"""
def ode_rhs(self, t, y, p):
ydot = self.ydot
scipy.weave.inline(r'''%s''', ['ydot', 't', 'y', 'p'])
return ydot
""", 8) % (pad('\n' + code_eqs, 16) + ' ' * 16))
output.write(" else:\n")
output.write(pad(r"""
def ode_rhs(self, t, y, p):
ydot = self.ydot
%s
return ydot
""", 8) % pad('\n' + code_eqs, 12).replace(';','').strip())
# note the simulate method is fixed, i.e. it doesn't require any templating
output.write(pad(r"""
def simulate(self, tspan, param_values=None, view=False):
if param_values is not None:
# accept vector of parameter values as an argument
if len(param_values) != len(self.parameters):
raise Exception("param_values must have length %d" %
len(self.parameters))
self.sim_param_values[:] = param_values
else:
# create parameter vector from the values in the model
self.sim_param_values[:] = [p.value for p in self.parameters]
self.y0.fill(0)
for ic in self.initial_conditions:
self.y0[ic.species_index] = self.sim_param_values[ic.param_index]
if self.y is None or len(tspan) != len(self.y):
self.y = numpy.empty((len(tspan), len(self.y0)))
if len(self.observables):
self.yobs = numpy.ndarray(len(tspan),
zip((obs.name for obs in self.observables),
itertools.repeat(float)))
else:
self.yobs = numpy.ndarray((len(tspan), 0))
self.yobs_view = self.yobs.view(float).reshape(len(self.yobs),
-1)
# perform the actual integration
self.integrator.set_initial_value(self.y0, tspan[0])
self.integrator.set_f_params(self.sim_param_values)
self.y[0] = self.y0
t = 1
while self.integrator.successful() and self.integrator.t < tspan[-1]:
self.y[t] = self.integrator.integrate(tspan[t])
t += 1
for i, obs in enumerate(self.observables):
self.yobs_view[:, i] = \
(self.y[:, obs.species] * obs.coefficients).sum(1)
if view:
y_out = self.y.view()
yobs_out = self.yobs.view()
for a in y_out, yobs_out:
a.flags.writeable = False
else:
y_out = self.y.copy()
yobs_out = self.yobs.copy()
return (y_out, yobs_out)
""", 4))
return output.getvalue()