Non Negative ODE Solutions with functools in R? - python

I am trying to implement an R algortihm dealing with non-negative ODE Systems. I need something like ode45 in MATLAB to define states which have to be none-negative.
I discussed about that already 3 years ago but with no real solution. deSolve is still not the way to go. I found some python code which looks very promising. Maybe this is possible in R as well. In the end I have to define a function wraper, as functools in python. What it does is pretty simple. Here is the code the of the python wraper:
def wrap(f):
#wraps(f)
def wrapper(t, y, *args, **kwargs):
low = y < 0
y = np.maximum(y, np.ones(np.shape(y))*0)
result = f(t, y, *args, **kwargs)
result[too_low] = np.maximum(result[low], np.ones(low.sum())*0)
return result
return wrapper
return wrap
I mean in python this is straight forward. The wraper will be used in each step of the integration called by
solver = scipy.integrate.odeint(f, y0)
solution = solver.solve()
Is the same possible in R? I know there is a functools package and functools function, as well. But I have no clue if this really works. Can I use events in deSolve for that?
I am working now on this project for 5 years and I am out of ideas. I used an MATLAB, C++ and Python interface but all this is to slow, I need it in R. Thank you very much for your help!

deSolve does not support automatic non-negativity constraints for good reasons. We had such questions several times in the past, but it turned out in all these cases, that the reason of the negative value was an incomplete model specification. The typical case is that something is exported from an empty pool. Because unwanted negative values are usually an indicator of an inadequate model specification, we do (currently) not consider to add a "non-negative" constraint in the future.
Example: in the following equation, X can become negative by model design:
dX/dt = -k
whereas the following cannot:
dX/dt = -k * X
If you need a linear decrease "most of the time" that reduces to zero shortly before X becomes zero, you can use a Monod-type safeguard (or something similar):
dX/dt = -k*X / (k2 + X)
The selection of k2 is relatively uncritical. It should be small enough not to influence the overall behavior and not too small, compared to the numerical accuracy of the solver.
Another method to avoid negative values is to work in log-transformed space. Here are some related threads:
https://stat.ethz.ch/pipermail/r-sig-dynamic-models/2010q2/000028.html
https://stat.ethz.ch/pipermail/r-sig-dynamic-models/2013q3/000222.html
https://stat.ethz.ch/pipermail/r-sig-dynamic-models/2016/000437.html
In addition, it is of course also possible to write an own wrapper in R.
Hope it helps

Related

The most efficient way to encode max, min and abs in Z3

I have a system of non-linear integer inequalities that I want to solve. In it I need to compute the absolute value of integers and also the maximum/minimum of two integers.
Here is a toy example:
from z3 import *
set_option(verbose=10)
x, y, z, z1 = Ints('x y z z1')
def abs(x):
return If(x >= 0,x,-x)
def max(x, y):
return If(x>=y, x, y)
def min(x, y):
return If(x<=y, x, y)
s = Solver()
s.add(x**2 + y**2 >= 26)
s.add(min(abs(y), abs(x))> 5)
s.add(3*x**2 + 25*y**2 >= 100)
s.add(x*y - z*z1 < 10)
s.add(max(abs(z), abs(z1)) <= 10)
s.add(min(abs(z), abs(z1)) > 1)
s.check()
print(s.model())
My real system is more complicated and takes much longer to run.
I don't really understand how Z3 works under the hood but I am worried that the way I have defined abs, max and min using Python functions may make it hard for Z3 to solve the system of inequalities. Is there a better way that allows Z3 potentially to be more efficient?
The way you coded them are just fine. There's really no "better" way to code these operations.
Nonlinear problems are really difficult for SMT solvers. In fact, one way they solve these is to assume the values are "real" numbers, solve it, and then check to see if the model actually only consists of integers. Another trick is to reduce to bit-vectors: Assign larger and larger bit-sized vectors to variables and see if one can find a model. You can imagine that both of these techniques are good for "model finding" but are terrible at proving unsat. (For details see: How does Z3 handle non-linear integer arithmetic?)
If your problem is truly non-linear, perhaps an SMT solver just isn't the best tool for you. An actual theorem prover that has support for arithmetic theories might be a better choice, though of course that's an entirely different discussion.
One thing you can try is "simplify" the problem. For instance, you seem to be always using abs(y) and abs(x), perhaps you can drop the abs term and simply assert x > 0 and y > 0? Note that this is not a sound reduction: You are explicitly telling the solver to ignore all negative x and y values, but it might be "good" enough for your problem since you may only care when x and y are positive anyhow. This would help the solver as it would reduce the search space and would get rid of the conditional expression, though keep in mind that you're asking a different question and hence your solution-space is now different. (It might even become unsat with the new constraint.)
Long story short; non-linear arithmetic is difficult, and the way you're coding min/max/abs are just fine. See if you can "simplify" the problem by not using them, by perhaps solving a related bit simpler problem for the solver. If that's not possible, I'm afraid you'll have to look beyond SMT solvers to handle your non-linear set of equations. (And none of that will be easy of course, as the problem is inherently difficult. Again read through How does Z3 handle non-linear integer arithmetic? for some extra details.)

Can I pass the objective and derivative functions to scipy.optimize.minimize as one function?

I'm trying to use scipy.optimize.minimize to minimize a complicated function. I noticed in hindsight that the minimize function takes the objective and derivative functions as separate arguments. Unfortunately, I've already defined a function which returns the objective function value and first-derivative values together -- because the two are computed simultaneously in a for loop. I don't think there is a good way to separate my function into two without the program essentially running the same for loop twice.
Is there a way to pass this combined function to minimize?
(FYI, I'm writing an artificial neural network backpropagation algorithm, so the for loop is used to loop over training data. The objective and derivatives are accumulated concurrently.)
Yes, you can pass them in a single function:
import numpy as np
from scipy.optimize import minimize
def f(x):
return np.sin(x) + x**2, np.cos(x) + 2*x
sol = minimize(f, [0], jac=True, method='L-BFGS-B')
Something that might work is: you can memoize the function, meaning that if it gets called with the same inputs a second time, it will simply return the same outputs corresponding to those inputs without doing any actual work the second time. What is happening behind the scenes is that the results are getting cached. In the context of a nonlinear program, there could be thousands of calls which implies a large cache. Often with memoizers(?), you can specify a cache limit and the population will be managed FIFO. IOW you still benefit fully for your particular case because the inputs will be the same only when you are needing to return function value and derivative around the same point in time. So what I'm getting at is that a small cache should suffice.
You don't say whether you are using py2 or py3. In Py 3.2+, you can use functools.lru_cache as a decorator to provide this memoization. Then, you write your code like this:
#functools.lru_cache
def original_fn(x):
blah
return fnvalue, fnderiv
def new_fn_value(x):
fnvalue, fnderiv = original_fn(x)
return fnvalue
def new_fn_deriv(x):
fnvalue, fnderiv = original_fn(x)
return fnderiv
Then you pass each of the new functions to minimize. You still have a penalty because of the second call, but it will do no work if x is unchanged. You will need to research what unchanged means in the context of floating point numbers, particularly since the change in x will fall away as the minimization begins to converge.
There are lots of recipes for memoization in py2.x if you look around a bit.
Did I make any sense at all?

complex ODE systems in scipy

I am having trouble sovling the optical bloch equation, which is a first order ODE system with complex values. I have found scipy may solve such system, but their webpage offers too little information and I can hardly understand it.
I have 8 coupled first order ODEs, and I should generate a function like:
def derv(y):
compute the time dervative of elements in y
return answers as an array
then do complex_ode(derv)
My questions are:
my y is not a list but a matrix, how can i give a corrent output
fits into complex_ode()?
complex_ode() needs a jacobian, I have no idea how to start constructing one
and what type it should be?
Where should I put the initial conditions like in the normal ode and
time linspace?
this is scipy's complex_ode link:
http://docs.scipy.org/doc/scipy/reference/generated/scipy.integrate.complex_ode.html
Could anyone provide me with more infomation so that I can learn a bit more.
I think we can at least point you in the right direction. The optical
bloch equation is a problem which is well understood in the scientific
community, although not by me :-), so there are already solutions on the internet
to this particular problem.
http://massey.dur.ac.uk/jdp/code.html
However, to address your needs, you spoke of using complex_ode, which I suppose
is fine, but I think just plain scipy.integrate.ode will work just fine as well
according to their documentation:
from scipy import eye
from scipy.integrate import ode
y0, t0 = [1.0j, 2.0], 0
def f(t, y, arg1):
return [1j*arg1*y[0] + y[1], -arg1*y[1]**2]
def jac(t, y, arg1):
return [[1j*arg1, 1], [0, -arg1*2*y[1]]]
r = ode(f, jac).set_integrator('zvode', method='bdf', with_jacobian=True)
r.set_initial_value(y0, t0).set_f_params(2.0).set_jac_params(2.0)
t1 = 10
dt = 1
while r.successful() and r.t < t1:
r.integrate(r.t+dt)
print r.t, r.y
You also have the added benefit of an older more established and better
documented function. I am surprised you have 8 and not 9 coupled ODE's, but I'm
sure you understand this better than I. Yes, you are correct, your function
should be of the form ydot = f(t,y), which you call def derv() but you're
going to need to make sure your function takes at least two parameters
like derv(t,y). If your y is in matrix, no problem! Just "reshape" it in
the derv(t,y) function like so:
Y = numpy.reshape(y,(num_rows,num_cols));
As long as num_rows*num_cols = 8, your number of ODE's you should be fine. Then
use the matrix in your computations. When you're all done, just be sure to return
a vector and not a matrix like:
out = numpy.reshape(Y,(8,1));
The Jacobian is not required, but it will likely allow the computation to proceed
much more quickly. If you do not know how to compute this you may want to consult
wikipedia or a calculus text book. It's pretty simple, but can be time consuming.
As far as initial conditions, you should probably already know what those should
be, whether it's complex or real valued. As long as you select values that are
within reason, it shouldn't matter much.

Which programming language or a library can process Infinite Series?

Which programming language or a library is able to process infinite series (like geometric or harmonic)? It perhaps must have a database of some well-known series and automatically give proper values in case of convergence, and maybe generate an exception in case of divergence.
For example, in Python it could look like:
sum = 0
sign = -1.0
for i in range(1,Infinity,2):
sign = -sign
sum += sign / i
then, sum must be math.pi/4 without doing any computations in the loop (because it's a well-known sum).
Most functional languages which evaluate lazily can simulate the processing of infinite series. Of course, on a finite computer it is not possible to process infinite series, as I am sure you are aware. Off the top of my head, I guess Mathematica can do most of what you might want, I suspect that Maple can too, maybe Sage and other computer-algebra systems and I'd be surprised if you can't find a Haskell implementation that suits you.
EDIT to clarify for OP: I do not propose generating infinite loops. Lazy evaluation allows you to write programs (or functions) which simulate infinite series, programs which themselves are finite in time and space. With such languages you can determine many of the properties, such as convergence, of the simulated infinite series with considerable accuracy and some degree of certainty. Try Mathematica or, if you don't have access to it, try Wolfram Alpha to see what one system can do for you.
One place to look might be the Wikipedia category of Computer Algebra Systems.
There are two tools available in Haskell for this beyond simply supporting infinite lists.
First there is a module that supports looking up sequences in OEIS. This can be applied to the first few terms of your series and can help you identify a series for which you don't know the closed form, etc. The other is the 'CReal' library of computable reals. If you have the ability to generate an ever improving bound on your value (i.e. by summing over the prefix, you can declare that as a computable real number which admits a partial ordering, etc. In many ways this gives you a value that you can use like the sum above.
However in general computing the equality of two streams requires an oracle for the halting problem, so no language will do what you want in full generality, though some computer algebra systems like Mathematica can try.
Maxima can calculate some infinite sums, but in this particular case it doesn't seem to find the answer :-s
(%i1) sum((-1)^k/(2*k), k, 1, inf), simpsum;
inf
==== k
\ (- 1)
> ------
/ k
====
k = 1
(%o1) ------------
2
but for example, those work:
(%i2) sum(1/(k^2), k, 1, inf), simpsum;
2
%pi
(%o2) ----
6
(%i3) sum((1/2^k), k, 1, inf), simpsum;
(%o3) 1
You can solve the series problem in Sage (a free Python-based math software system) exactly as follows:
sage: k = var('k'); sum((-1)^k/(2*k+1), k, 1, infinity)
1/4*pi - 1
Behind the scenes, this is really using Maxima (a component of Sage).
For Python check out SymPy - clone of Mathematica and Matlab.
There is also a heavier Python-based math-processing tool called Sage.
You need something that can do a symbolic computation like Mathematica.
You can also consider quering wolframaplha: sum((-1)^i*1/i, i, 1 , inf)
There is a library called mpmath(python), a module of sympy, which provides the series support for sympy( I believe it also backs sage).
More specifically, all of the series stuff can be found here: Series documentation
The C++ iRRAM library performs real arithmetic exactly. Among other things it can compute limits exactly using the limit function. The homepage for iRRAM is here. Check out the limit function in the documentation. Note that I'm not talking about arbitrary precision arithmetic. This is exact arithmetic, for a sensible definition of exact. Here's their code to compute e exactly, pulled from the example on their web site:
//---------------------------------------------------------------------
// Compute an approximation to e=2.71.. up to an error of 2^p
REAL e_approx (int p)
{
if ( p >= 2 ) return 0;
REAL y=1,z=2;
int i=2;
while ( !bound(y,p-1) ) {
y=y/i;
z=z+y;
i+=1;
}
return z;
};
//---------------------------------------------------------------------
// Compute the exact value of e=2.71..
REAL e()
{
return limit(e_approx);
};
Clojure and Haskell off the top of my head.
Sorry I couldn't find a better link to haskell's sequences, if someone else has it, please let me know and I'll update.
Just install sympy on your computer. Then do the following code:
from sympy.abc import i, k, m, n, x
from sympy import Sum, factorial, oo, IndexedBase, Function
Sum((-1)**k/(2*k+1), (k, 0, oo)).doit()
Result will be: pi/4
I have worked in couple of Huge Data Series for Research purpose.
I used Matlab for that. I didn't know it can/can't process Infinite Series.
But I think there is a possibility.
U can try :)
This can be done in for instance sympy and sage (among open source alternatives) In the following, a few examples using sympy:
In [10]: summation(1/k**2,(k,1,oo))
Out[10]:
2
π
──
6
In [11]: summation(1/k**4, (k,1,oo))
Out[11]:
4
π
──
90
In [12]: summation( (-1)**k/k, (k,1,oo))
Out[12]: -log(2)
In [13]: summation( (-1)**(k+1)/k, (k,1,oo))
Out[13]: log(2)
Behind the scenes, this is using the theory for hypergeometric series, a nice introduction is the book "A=B" by Marko Petkovˇeks, Herbert S. Wilf
and Doron Zeilberger which you can find by googling. ¿What is a hypergeometric series?
Everybody knows what an geometric series is: $X_1, x_2, x_3, \dots, x_k, \dots $ is geometric if the contecutive terms ratio $x_{k+1}/x_k$ is constant. It is hypergeometric if the consecutive terms ratio is a rational function in $k$! sympy can handle basically all infinite sums where this last condition is fulfilled, but only very few others.

Best way to write a Python function that integrates a gaussian?

In attempting to use scipy's quad method to integrate a gaussian (lets say there's a gaussian method named gauss), I was having problems passing needed parameters to gauss and leaving quad to do the integration over the correct variable. Does anyone have a good example of how to use quad w/ a multidimensional function?
But this led me to a more grand question about the best way to integrate a gaussian in general. I didn't find a gaussian integrate in scipy (to my surprise). My plan was to write a simple gaussian function and pass it to quad (or maybe now a fixed width integrator). What would you do?
Edit: Fixed-width meaning something like trapz that uses a fixed dx to calculate areas under a curve.
What I've come to so far is a method make___gauss that returns a lambda function that can then go into quad. This way I can make a normal function with the average and variance I need before integrating.
def make_gauss(N, sigma, mu):
return (lambda x: N/(sigma * (2*numpy.pi)**.5) *
numpy.e ** (-(x-mu)**2/(2 * sigma**2)))
quad(make_gauss(N=10, sigma=2, mu=0), -inf, inf)
When I tried passing a general gaussian function (that needs to be called with x, N, mu, and sigma) and filling in some of the values using quad like
quad(gen_gauss, -inf, inf, (10,2,0))
the parameters 10, 2, and 0 did NOT necessarily match N=10, sigma=2, mu=0, which prompted the more extended definition.
The erf(z) in scipy.special would require me to define exactly what t is initially, but it nice to know it is there.
Okay, you appear to be pretty confused about several things. Let's start at the beginning: you mentioned a "multidimensional function", but then go on to discuss the usual one-variable Gaussian curve. This is not a multidimensional function: when you integrate it, you only integrate one variable (x). The distinction is important to make, because there is a monster called a "multivariate Gaussian distribution" which is a true multidimensional function and, if integrated, requires integrating over two or more variables (which uses the expensive Monte Carlo technique I mentioned before). But you seem to just be talking about the regular one-variable Gaussian, which is much easier to work with, integrate, and all that.
The one-variable Gaussian distribution has two parameters, sigma and mu, and is a function of a single variable we'll denote x. You also appear to be carrying around a normalization parameter n (which is useful in a couple of applications). Normalization parameters are usually not included in calculations, since you can just tack them back on at the end (remember, integration is a linear operator: int(n*f(x), x) = n*int(f(x), x) ). But we can carry it around if you like; the notation I like for a normal distribution is then
N(x | mu, sigma, n) := (n/(sigma*sqrt(2*pi))) * exp((-(x-mu)^2)/(2*sigma^2))
(read that as "the normal distribution of x given sigma, mu, and n is given by...") So far, so good; this matches the function you've got. Notice that the only true variable here is x: the other three parameters are fixed for any particular Gaussian.
Now for a mathematical fact: it is provably true that all Gaussian curves have the same shape, they're just shifted around a little bit. So we can work with N(x|0,1,1), called the "standard normal distribution", and just translate our results back to the general Gaussian curve. So if you have the integral of N(x|0,1,1), you can trivially calculate the integral of any Gaussian. This integral appears so frequently that it has a special name: the error function erf. Because of some old conventions, it's not exactly erf; there are a couple additive and multiplicative factors also being carried around.
If Phi(z) = integral(N(x|0,1,1), -inf, z); that is, Phi(z) is the integral of the standard normal distribution from minus infinity up to z, then it's true by the definition of the error function that
Phi(z) = 0.5 + 0.5 * erf(z / sqrt(2)).
Likewise, if Phi(z | mu, sigma, n) = integral( N(x|sigma, mu, n), -inf, z); that is, Phi(z | mu, sigma, n) is the integral of the normal distribution given parameters mu, sigma, and n from minus infinity up to z, then it's true by the definition of the error function that
Phi(z | mu, sigma, n) = (n/2) * (1 + erf((x - mu) / (sigma * sqrt(2)))).
Take a look at the Wikipedia article on the normal CDF if you want more detail or a proof of this fact.
Okay, that should be enough background explanation. Back to your (edited) post. You say "The erf(z) in scipy.special would require me to define exactly what t is initially". I have no idea what you mean by this; where does t (time?) enter into this at all? Hopefully the explanation above has demystified the error function a bit and it's clearer now as to why the error function is the right function for the job.
Your Python code is OK, but I would prefer a closure over a lambda:
def make_gauss(N, sigma, mu):
k = N / (sigma * math.sqrt(2*math.pi))
s = -1.0 / (2 * sigma * sigma)
def f(x):
return k * math.exp(s * (x - mu)*(x - mu))
return f
Using a closure enables precomputation of constants k and s, so the returned function will need to do less work each time it's called (which can be important if you're integrating it, which means it'll be called many times). Also, I have avoided any use of the exponentiation operator **, which is slower than just writing the squaring out, and hoisted the divide out of the inner loop and replaced it with a multiply. I haven't looked at all at their implementation in Python, but from my last time tuning an inner loop for pure speed using raw x87 assembly, I seem to remember that adds, subtracts, or multiplies take about 4 CPU cycles each, divides about 36, and exponentiation about 200. That was a couple years ago, so take those numbers with a grain of salt; still, it illustrates their relative complexity. As well, calculating exp(x) the brute-force way is a very bad idea; there are tricks you can take when writing a good implementation of exp(x) that make it significantly faster and more accurate than a general a**b style exponentiation.
I've never used the numpy version of the constants pi and e; I've always stuck with the plain old math module's versions. I don't know why you might prefer either one.
I'm not sure what you're going for with the quad() call. quad(gen_gauss, -inf, inf, (10,2,0)) ought to integrate a renormalized Gaussian from minus infinity to plus infinity, and should always spit out 10 (your normalization factor), since the Gaussian integrates to 1 over the real line. Any answer far from 10 (I wouldn't expect exactly 10 since quad() is only an approximation, after all) means something is screwed up somewhere... hard to say what's screwed up without knowing the actual return value and possibly the inner workings of quad().
Hopefully that has demystified some of the confusion, and explained why the error function is the right answer to your problem, as well as how to do it all yourself if you're curious. If any of my explanation wasn't clear, I suggest taking a quick look at Wikipedia first; if you still have questions, don't hesitate to ask.
scipy ships with the "error function", aka Gaussian integral:
import scipy.special
help(scipy.special.erf)
The gaussian distribution is also called a normal distribution. The cdf function in the scipy norm module does what you want.
from scipy.stats import norm
print norm.cdf(0.0)
>>>0.5
http://docs.scipy.org/doc/scipy/reference/generated/scipy.stats.norm.html#scipy.stats.norm
Why not just always do your integration from -infinity to +infinity, so that you always know the answer? (joking!)
My guess is that the only reason that there's not already a canned Gaussian function in SciPy is that it's a trivial function to write. Your suggestion about writing your own function and passing it to quad to integrate sounds excellent. It uses the accepted SciPy tool for doing this, it's minimal code effort for you, and it's very readable for other people even if they've never seen SciPy.
What exactly do you mean by a fixed-width integrator? Do you mean using a different algorithm than whatever QUADPACK is using?
Edit: For completeness, here's something like what I'd try for a Gaussian with the mean of 0 and standard deviation of 1 from 0 to +infinity:
from scipy.integrate import quad
from math import pi, exp
mean = 0
sd = 1
quad(lambda x: 1 / ( sd * ( 2 * pi ) ** 0.5 ) * exp( x ** 2 / (-2 * sd ** 2) ), 0, inf )
That's a little ugly because the Gaussian function is a little long, but still pretty trivial to write.
I assume you're handling multivariate Gaussians; if so, SciPy already has the function you're looking for: it's called MVNDIST ("MultiVariate Normal DISTribution). The SciPy documentation is, as ever, terrible, so I can't even find where the function is buried, but it's in there somewhere. The documentation is easily the worst part of SciPy, and has frustrated me to no end in the past.
Single-variable Gaussians just use the good old error function, of which many implementations are available.
As for attacking the problem in general, yes, as James Thompson mentions, you just want to write your own gaussian distribution function and feed it to quad(). If you can avoid the generalized integration, though, it's a good idea to do so -- specialized integration techniques for a particular function (like MVNDIST uses) are going to be much faster than a standard Monte Carlo multidimensional integration, which can be extremely slow for high accuracy.

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