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Unique ordered ratio of integers

I have two ordered lists of consecutive integers m=0, 1, ... M and n=0, 1, 2, ... N. Each value of m has a probability pm, and each value of n has a probability pn. I am trying to find the ordered list of unique values r=n/m and their probabilities pr. I am aware that r is infinite if n=0 and can even be undefined if m=n=0.
In practice, I would like to run for M and N each be of the order of 2E4, meaning up to 4E8 values of r - which would mean 3 GB of floats (assuming 8 Bytes/float).
For this calculation, I have written the python code below.
The idea is to iterate over m and n, and for each new m/n, insert it in the right place with its probability if it isn't there yet, otherwise add its probability to the existing number. My assumption is that it is easier to sort things on the way instead of waiting until the end.
The cases related to 0 are added at the end of the loop.
I am using the Fraction class since we are dealing with fractions.
The code also tracks the multiplicity of each unique value of m/n.
I have tested up to M=N=100, and things are quite slow. Are there better approaches to the question, or more efficient ways to tackle the code?
Timing:
M=N=30: 1 s
M=N=50: 6 s
M=N=80: 30 s
M=N=100: 82 s
import numpy as np
from fractions import Fraction
import time # For timiing
start_time = time.time() # Timing
M, N = 6, 4
mList, nList = np.arange(1, M+1), np.arange(1, N+1) # From 1 to M inclusive, deal with 0 later
mProbList, nProbList = [1/(M+1)]*(M), [1/(N+1)]*(N) # Probabilities, here assumed equal (not general case)
# Deal with mn=0 later
pmZero, pnZero = 1/(M+1), 1/(N+1) # P(m=0) and P(n=0)
pNaN = pmZero * pnZero # P(0/0) = P(m=0)P(n=0)
pZero = pmZero * (1 - pnZero) # P(0) = P(m=0)P(n!=0)
pInf = pnZero * (1 - pmZero) # P(inf) = P(m!=0)P(n=0)
# Main list of r=m/n, P(r) and mult(r)
# Start with first line, m=1
rList = [Fraction(mList[0], n) for n in nList[::-1]] # Smallest first
rProbList = [mProbList[0] * nP for nP in nProbList[::-1]] # Start with first line
rMultList = [1] * len(rList) # Multiplicity of each element
# Main loop
for m, mP in zip(mList[1:], mProbList[1:]):
for n, nP in zip(nList[::-1], nProbList[::-1]): # Pick an n value
r, rP, rMult = Fraction(m, n), mP*nP, 1
for i in range(len(rList)-1): # See where it fits in existing list
if r < rList[i]:
rList.insert(i, r)
rProbList.insert(i, rP)
rMultList.insert(i, 1)
break
elif r == rList[i]:
rProbList[i] += rP
rMultList[i] += 1
break
elif r < rList[i+1]:
rList.insert(i+1, r)
rProbList.insert(i+1, rP)
rMultList.insert(i+1, 1)
break
elif r == rList[i+1]:
rProbList[i+1] += rP
rMultList[i+1] += 1
break
if r > rList[-1]:
rList.append(r)
rProbList.append(rP)
rMultList.append(1)
break
# Deal with 0
rList.insert(0, Fraction(0, 1))
rProbList.insert(0, pZero)
rMultList.insert(0, N)
# Deal with infty
rList.append(np.Inf)
rProbList.append(pInf)
rMultList.append(M)
# Deal with undefined case
rList.append(np.NAN)
rProbList.append(pNaN)
rMultList.append(1)
print(".... done in %s seconds." % round(time.time() - start_time, 2))
print("************** Final list\nr", 'Prob', 'Mult')
for r, rP, rM in zip(rList, rProbList, rMultList): print(r, rP, rM)
print("************** Checks")
print("mList", mList, 'nList', nList)
print("Sum of proba = ", np.sum(rProbList))
print("Sum of multi = ", np.sum(rMultList), "\t(M+1)*(N+1) = ", (M+1)*(N+1))

Based on the suggestion of #Prune, and on this thread about merging lists of tuples, I have modified the code as below. It's a lot easier to read, and runs about an order of magnitude faster for N=M=80 (I have omitted dealing with 0 - would be done same way as in original post). I assume there may be ways to tweak the merge and conversion back to lists further yet.
# Do calculations
data = [(Fraction(m, n), mProb(m) * nProb(n)) for n in range(1, N+1) for m in range(1, M+1)]
data.sort()
# Merge duplicates using a dictionary
d = {}
for r, p in data:
if not (r in d): d[r] = [0, 0]
d[r][0] += p
d[r][1] += 1
# Convert back to lists
rList, rProbList, rMultList = [], [], []
for k in d:
rList.append(k)
rProbList.append(d[k][0])
rMultList.append(d[k][1])

I expect that "things are quite slow" because you've chosen a known inefficient sort. A single list insertion is O(K) (later list elements have to be bumped over, and there is added storage allocation on a regular basis). Thus a full-list insertion sort is O(K^2). For your notation, that is O((M*N)^2).
If you want any sort of reasonable performance, research and use the best-know methods. The most straightforward way to do this is to make your non-exception results as a simple list comprehension, and use the built-in sort for your penultimate list. Simply append your n=0 cases, and you're done in O(K log K) time.
I the expression below, I've assumed functions for m and n probabilities.
This is a notational convenience; you know how to directly compute them, and can substitute those expressions if you wish.
data = [ (mProb(m) * nProb(n), Fraction(m, n))
for n in range(1, N+1)
for m in range(0, M+1) ]
data.sort()
data.extend([ # generate your "zero" cases here ])

How to speed up an N dimensional interval tree in python?

Consider the following problem: Given a set of n intervals and a set of m floating-point numbers, determine, for each floating-point number, the subset of intervals that contain the floating-point number.
This problem has been addressed by constructing an interval tree (or called range tree or segment tree). Implementations have been done for the one-dimensional case, e.g. python's intervaltree package. Usually, these implementations consider one or few floating-point numbers, namely a small "m" above.
In my problem setting, both n and m are extremely large numbers (from solving an image processing problem). Further, I need to consider the N-dimensional intervals (called cuboid when N=3, because I was modeling human brains with the Finite Element Method). I have implemented a simple N-dimensional interval tree in python, but it run in a loop and can only take one floating-point number at a time. Can anyone help improve the implementation in terms of efficiency? You can change data structure freely.
import sys
import time
import numpy as np
# find the index of a satisfying x > a in one dimension
def find_index_smaller(a, x):
idx = np.argsort(a)
ss = np.searchsorted(a, x, sorter=idx)
res = idx[0:ss]
return res
# find the index of a satisfying x < a in one dimension
def find_index_larger(a, x):
return find_index_smaller(-a, -x)
# find the index of a satisfing amin < x < amax in one dimension
def find_intv_at(amin, amax, x):
idx = find_index_smaller(amin, x)
idx2 = find_index_larger(amax[idx], x)
res = idx[idx2]
return res
# find the index of a satisfying amin < x < amax in N dimensions
def find_intv_at_nd(amin, amax, x):
dim = amin.shape[0]
res = np.arange(amin.shape[-1])
for i in range(dim):
idx = find_intv_at(amin[i, res], amax[i, res], x[i])
res = res[idx]
return res
I also have two test examples for sanity check and performance testing:
def demo1():
print ("By default, we do a correctness test")
n_intv = 2
n_point = 2
# generate the test data
point = np.random.rand(3, n_point)
intv_min = np.random.rand(3, n_intv)
intv_max = intv_min + np.random.rand(3, n_intv)*8
print ("point ")
print (point)
print ("intv_min")
print (intv_min)
print ("intv_max")
print (intv_max)
print ("===Indexes of intervals that contain the point===")
for i in range(n_point):
print (find_intv_at_nd(intv_min,intv_max, point[:, i]))
def demo2():
print ("Performance:")
n_points=100
n_intv = 1000000
# generate the test data
points = np.random.rand(n_points, 3)*512
intv_min = np.random.rand(3, n_intv)*512
intv_max = intv_min + np.random.rand(3, n_intv)*8
print ("point.shape = "+str(points.shape))
print ("intv_min.shape = "+str(intv_min.shape))
print ("intv_max.shape = "+str(intv_max.shape))
starttime = time.time()
for point in points:
tmp = find_intv_at_nd(intv_min, intv_max, point)
print("it took this long to run {} points, with {} interva: {}".format(n_points, n_intv, time.time()-starttime))
My idea would be:
Remove np.argsort() from the algo, because the interval tree does not change, so sorting could have been done in pre-processing.
Vectorize x. The algo runs a loop for each x. It would be nice if we can get rid of the loop over x.
Any contribution would be appreciated.

Why is Z3 slow for tiny search space?

I'm trying to make a Z3 program (in Python) that generates boolean circuits that do certain tasks (e.g. adding two n-bit numbers) but the performance is terrible to the point where a brute-force search of the entire solution space would be faster. This is my first time using Z3 so I could be doing something that impacts my performance, but my code seems fine.
The following is copied from my code here:
from z3 import *
BITLEN = 1 # Number of bits in input
STEPS = 1 # How many steps to take (e.g. time)
WIDTH = 2 # How many operations/values can be stored in parallel, has to be at least BITLEN * #inputs
# Input variables
x = BitVec('x', BITLEN)
y = BitVec('y', BITLEN)
# Define operations used
op_list = [BitVecRef.__and__, BitVecRef.__or__, BitVecRef.__xor__, BitVecRef.__xor__]
unary_op_list = [BitVecRef.__invert__]
for uop in unary_op_list:
op_list.append(lambda x, y : uop(x))
# Chooses a function to use by setting all others to 0
def chooseFunc(i, x, y):
res = 0
for ind, op in enumerate(op_list):
res = res + (ind == i) * op(x, y)
return res
s = Solver()
steps = []
# First step is just the bits of the input padded with constants
firststep = Array("firststep", IntSort(), BitVecSort(1))
for i in range(BITLEN):
firststep = Store(firststep, i * 2, Extract(i, i, x))
firststep = Store(firststep, i * 2 + 1, Extract(i, i, y))
for i in range(BITLEN * 2, WIDTH):
firststep = Store(firststep, i, BitVec("const_0_%d" % i, 1))
steps.append(firststep)
# Generate remaining steps
for i in range(1, STEPS + 1):
this_step = Array("step_%d" % i, IntSort(), BitVecSort(1))
last_step = steps[-1]
for j in range(WIDTH):
func_ind = Int("func_%d_%d" % (i,j))
s.add(func_ind >= 0, func_ind < len(op_list))
x_ind = Int("x_%d_%d" % (i,j))
s.add(x_ind >= 0, x_ind < WIDTH)
y_ind = Int("y_%d_%d" % (i,j))
s.add(y_ind >= 0, y_ind < WIDTH)
node = chooseFunc(func_ind, Select(last_step, x_ind), Select(last_step, y_ind))
this_step = Store(this_step, j, node)
steps.append(this_step)
# Set the result to the first BITLEN bits of the last step
if BITLEN == 1:
result = Select(steps[-1], 0)
else:
result = Concat(*[Select(steps[-1], i) for i in range(BITLEN)])
# Set goal
goal = x | y
s.add(ForAll([x, y], goal == result))
print(s)
print(s.check())
print(s.model())
The code basically lays out the inputs as individual bits, then at each "step" one of 5 boolean functions can operate on the values from the previous step, where the final step represents the end result.
In this example, I generate a circuit to calculate the boolean OR of two 1-bit inputs, and an OR function is available in the circuit, so the solution is trivial.
I have a solution space of only 5*5*2*2*2*2=400:
5 Possible functions (two function nodes)
2 Inputs for each function, each of which has two possible values
This code takes a few seconds to run and provides a correct answer, but I feel like it should run instantaneously as there are only 400 possible solutions, of which quite a few are valid. If I increase the inputs to be two bits long, the solution space has a size of (5^4)*(4^8)=40,960,000 and never finishes on my computer, though I feel this should be easily doable with Z3.
I also tried effectively the same code but substituted Arrays/Store/Select for Python lists and "selected" the variables by using the same trick I used in chooseFunc(). The code is here and it runs in around the same time the original code does, so no speedup.
Am I doing something that would drastically slow down the solver? Thanks!

You have a duplicated __xor__ in your op_list; but that's not really the major problem. The slowdown is inevitable as you increase bit-size, but on a first look you can (and should) avoid mixing integer reasoning with booleans here. I'd code your chooseFunc as follows:
def chooseFunc(i, x, y):
res = False;
for ind, op in enumerate(op_list):
res = If(ind == i, op (x, y), res)
return res
See if that improves run-times in any meaningful way. If not, the next thing to do would be to get rid of arrays as much as possible.

Structuring a list of objects in python for vectorization: Can a list of structures(objects) be vectorized, or are explicit arrays required

Energy calculations in molecular simulation are inherently full of "for" loops. Traditionally coordinates for each atom/molecule were stored in arrays. arrays are fairly straightforward to vectorize, but structures are nice to code with. Treating molecules as individual objects, each with their own coordinates, and other properties, is very convenient and much clearer as far as book-keeping goes.
I am using Python version 3.6
My problem is that I cannot figure out how to vectorize calculations when I am using an array of objects... it seems that a for loop cannot be avoided. Is it necessary for me to use arrays in order to take advantage of numpy and vectorize my code?
Here is a python example which utilizes arrays (line 121 of the code), and shows a fast (numpy) and slow ( 'normal') python energy calculation.
https://github.com/Allen-Tildesley/examples/blob/master/python_examples/mc_lj_module.py
The calculation is much faster using the numpy accelerated method because it is vectorized.
How would I vectorize an energy calculation if I was not using arrays, but an array of objects, each with their own coordinates? This seems to necessitate using the slower for loop.
Here is a simple example code with a working slow version of the for loop, and an attempted vectorization that doesn't work:
import numpy as np
import time
class Mol:
num = 0
def __init__(self, r):
Mol.num += 1
self.r = np.empty((3),dtype=np.float_)
self.r[0] = r[0]
self.r[1] = r[1]
self.r[2] = r[2]
""" Alot more useful things go in here in practice"""
################################################
# #
# Main Program #
# #
################################################
L = 5.0 # Length of simulation box (arbitrary)
r_cut_box_sq = L/2 # arbitrary cutoff - required
mol_list=[]
nmol = 1000 # number of molecules
part = 1 # arbitrary molecule to interact with rest of molecules
""" make 1000 molecules (1 atom per molecule), give random coordinates """
for i in range(nmol):
r = np.random.rand(3) * L
mol_list.append( Mol( r ) )
energy = 0.0
start = time.time()
################################################
# #
# Slow but functioning loop #
# #
################################################
for i in range(nmol):
if i == part:
continue
rij = mol_list[part].r - mol_list[i].r
rij = rij - np.rint(rij/L)*L # apply periodic boundary conditions
rij_sq = np.sum(rij**2) # Squared separations
in_range = rij_sq < r_cut_box_sq
sr2 = np.where ( in_range, 1.0 / rij_sq, 0.0 )
sr6 = sr2 ** 3
sr12 = sr6 ** 2
energy += sr12 - sr6
end = time.time()
print('slow: ', end-start)
print('energy: ', energy)
start = time.time()
################################################
# #
# Failed vectorization attempt #
# #
################################################
""" The next line is my problem, how do I vectorize this so I can avoid the for loop all together?
Leads to error AttributeError: 'list' object has no attribute 'r' """
""" I also must add in that part cannot interact with itself in mol_list"""
rij = mol_list[part].r - mol_list[:].r
rij = rij - np.rint(rij/L)*L # apply periodic boundary conditions
rij_sq = np.sum(rij**2)
in_range = rij_sq < r_cut_box_sq
sr2 = np.where ( in_range, 1.0 / rij_sq, 0.0 )
sr6 = sr2 ** 3
sr12 = sr6 ** 2
energy = sr12 - sr6
energy = sum(energy)
end = time.time()
print('faster??: ', end-start)
print('energy: ', energy)
Lastly
Would any possible solutions be affected if inside the energy calculation, it was necessary to loop over each atom in each molecule where their is now more than 1 atom per molecule, and not all molecules have the same number of atoms, thus having a double for loop for molecule-molecule interactions rather than the simple pair-pair interactions currently employed.

Making use of the itertools library might be the way forward here. Suppose you wrap the energy calculation of a pair of molecules in a function:
def calc_pairwise_energy((mol_a,mol_b)):
# function takes a 2 item tuple of molecules
# energy calculating code here
return pairwise_energy
Then you can use itertools.combinations to get all the pairs of molecules and python's built in list comprehensions (the code inside [ ] on the last line below):
from itertools import combinations
pairs = combinations(mol_list,2)
energy = sum( [calc_pairwise_energy(pair) for pair in pairs] )
I've come back to this answer as I realised I hadn't properly answered your question. With what I've already posted the pairwise energy calculation function looked like this (I've made a few optimisations to your code):
def calc_pairwise_energy(molecules):
rij = molecules[0].r - molecules[1].r
rij = rij - np.rint(rij/L)*L
rij_sq = np.sum(rij**2) # Squared separations
if rij_sq < r_cut_box_sq:
return (rij_sq ** -6) - (rij_sq ** - 3)
else:
return 0.0
Whereas a vectorised implementation that does all the pairwise calculations in a single call might look like this:
def calc_all_energies(molecules):
energy = 0
for i in range(len(molecules)-1):
mol_a = molecules[i]
other_mols = molecules[i+1:]
coords = np.array([mol.r for mol in other_mols])
rijs = coords - mol_a.r
# np.apply_along_axis replaced as per #hpaulj's comment (see below)
#rijs = np.apply_along_axis(lambda x: x - np.rint(x/L)*L,0,rijs)
rijs = rijs - np.rint(rijs/L)*L
rijs_sq = np.sum(rijs**2,axis=1)
rijs_in_range= rijs_sq[rijs_sq < r_cut_box_sq]
energy += sum(rijs_in_range ** -6 - rijs_in_range ** -3)
return energy
This is much faster but there is still plenty to optimise here.

If you want to calculate energies with coordinates as inputs, I'm assuming you're looking for pair-wise distances. For this, you should look into the SciPy library. Specifically, I would look at scipy.spatial.distance.pdist. The documentation can be found here.

Speeding up computations with numpy matrices

I have two matrices. Both are filled with zeros and ones. One is a big one (3000 x 2000 elements), and the other is smaller ( 20 x 20 ) elements. I am doing something like:
newMatrix = (size of bigMatrix), filled with zeros
l = (a constant)
for y in xrange(0, len(bigMatrix[0])):
for x in xrange(0, len(bigMatrix)):
for b in xrange(0, len(smallMatrix[0])):
for a in xrange(0, len(smallMatrix)):
if (bigMatrix[x, y] == smallMatrix[x + a - l, y + b - l]):
newMatrix[x, y] = 1
Which is being painfully slow. Am I doing anything wrong? Is there a smart way to make this work faster?
edit: Basically I am, for each (x,y) in the big matrix, checking all the pixels of both big matrix and the small matrix around (x,y) to see if they are 1. If they are 1, then I set that value on newMatrix. I am doing a sort of collision detection.

I can think of a couple of optimisations there -
As you are using 4 nested python "for" statements, you are about as slow as you can be.
I can't figure out exactly what you are looking for -
but for one thing, if your big matrix "1"s density is low, you can certainly use python's "any" function on bigMtarix's slices to quickly check if there are any set elements there -- you could get a several-fold speed increase there:
step = len(smallMatrix[0])
for y in xrange(0, len(bigMatrix[0], step)):
for x in xrange(0, len(bigMatrix), step):
if not any(bigMatrix[x: x+step, y: y + step]):
continue
(...)
At this point, if still need to interact on each element, you do another pair of indexes to walk each position inside the step - but I think you got the idea.
Apart from using inner Numeric operations like this "any" usage, you could certainly add some control flow code to break-off the (b,a) loop when the first matching pixel is found.
(Like, inserting a "break" statement inside your last "if" and another if..break pair for the "b" loop.
I really can't figure out exactly what your intent is - so I can't give you more specifc code.

Your example code makes no sense, but the description of your problem sounds like you are trying to do a 2d convolution of a small bitarray over the big bitarray. There's a convolve2d function in scipy.signal package that does exactly this. Just do convolve2d(bigMatrix, smallMatrix) to get the result. Unfortunately the scipy implementation doesn't have a special case for boolean arrays so the full convolution is rather slow. Here's a function that takes advantage of the fact that the arrays contain only ones and zeroes:
import numpy as np
def sparse_convolve_of_bools(a, b):
if a.size < b.size:
a, b = b, a
offsets = zip(*np.nonzero(b))
n = len(offsets)
dtype = np.byte if n < 128 else np.short if n < 32768 else np.int
result = np.zeros(np.array(a.shape) + b.shape - (1,1), dtype=dtype)
for o in offsets:
result[o[0]:o[0] + a.shape[0], o[1]:o[1] + a.shape[1]] += a
return result
On my machine it runs in less than 9 seconds for a 3000x2000 by 20x20 convolution. The running time depends on the number of ones in the smaller array, being 20ms per each nonzero element.

If your bits are really packed 8 per byte / 32 per int,
and you can reduce your smallMatrix to 20x16,
then try the following, here for a single row.
(newMatrix[x, y] = 1 when any bit of the 20x16 around x,y is 1 ??
What are you really looking for ?)
python -m timeit -s '
""" slide 16-bit mask across 32-bit pairs bits[j], bits[j+1] """
import numpy as np
bits = np.zeros( 2000 // 16, np.uint16 ) # 2000 bits
bits[::8] = 1
mask = 32+16
nhit = 16 * [0]
def hit16( bits, mask, nhit ):
"""
slide 16-bit mask across 32-bit pairs bits[j], bits[j+1]
bits: long np.array( uint16 )
mask: 16 bits, int
out: nhit[j] += 1 where pair & mask != 0
"""
left = bits[0]
for b in bits[1:]:
pair = (left << 16) | b
if pair: # np idiom for non-0 words ?
m = mask
for j in range(16):
if pair & m:
nhit[j] += 1
# hitposition = jb*16 + j
m <<= 1
left = b
# if any(nhit): print "hit16:", nhit
' \
'
hit16( bits, mask, nhit )
'
# 15 msec per loop, bits[::4] = 1
# 11 msec per loop, bits[::8] = 1
# mac g4 ppc