I have a problem to understand the matrix multiplication in numpy.
For example I have the following matrix (2d numpy array):
a = [ [ 1. 1. ]
[ 1. 2. ]
[ 1. 3. ] ]
And the following row vector theta:
theta = [ 1. 1. ]
The only way to multiply a with theta would be to transform
theta in a column vector first and then I would get the result:
result = [ [ 2. ]
[ 3. ]
[ 4. ] ]
When I multiply the matrix and the row vector (without transforming)
result = np.dot(a,theta)
I get this:
result = [ 2. 3. 4. ]
How is this even possible? I mean, I didn't transform the matrix.
Can you please tell me how this numpy multiplication works?
Thank you for your attention.
No, you're multiplying numpy array with another numpy array (not a matrix with a vector), although it looks like that. This is because, in essence, numpy arrays are not the same as matrices. And the dot product treats it that way as well.
If you write out the array and multiply, then you will see why. It's just the dot product (element-wise multiplication) of each row in the array 'a' with the vector 'theta'.
PS: (matrices are 2-D while arrays are not limited to any dimension)
Also, please take a look at this answer and this excellent answer
Related
I know it is possible to create numpy arrays using the Linspace function. For example, given a range [x,y] I can make a vector of z elements equally distanced in [x,y]
v = np.linspace(x, y, z, retstep=True)
What if one needs more dimensions? Is it possible to use the same function to generate a 3x4 array? I tried by creating simple arrays and then merge them, but I don't think that is an efficient way to do that
You can use arrays for start and stop point of linspace:
x=np.linspace((0,0,0), (3,5,14), 4, axis=1)
print(x)
This will give the output:
[[ 0. 1. 2. 3. ]
[ 0. 1.66666667 3.33333333 5. ]
[ 0. 4.66666667 9.33333333 14. ]]
I have two multidimensional arrays, which I want to multiply with each other. One has the shape N,N,3 and the other has the shape N,N.
Let me set the stage:
I have an array of atom positions of the shape N,3:
atom_positions = [[x1,y1,z1],
[x2,y2,z2],
[x3,y3,z3],
...
]
From these I calculate an upper triangular matrix of distance vectors so that the resulting N,N,3 matrix contains all unique pair distance vectors r_ij of the vectors inside atom_positions:
pair_distance_vectors = [[[0,0,0],[x2-x1,y2-y1,z2-z1],[x3-x1,y3-y1,z3-z1],...],
[[0,0,0],[0,0,0] ,[x3-x2,y3-y2,z3-z2],...],
...
]
Now I want to normalize each of these pair distance vectors. For that I want to use my N,N pair_distances array, which contains the length of every vector inside pair_distance_vectors.
The formula for a single vector is:
r_ij/|r_ij|
I want to do that by doing a matrix multiplication, where every entry in the N,N array becomes a scalar by which a vector inside the N,N,3 array is multiplied. I'm pretty sure that this can be achieved somehow with numpy by using numpy.dot() or a different function, but I just can't find the answer myself. Also, I'm afraid if I do find a transformation which allows for this, that my maths will be faulty.
Here's some demonstration code, which achieves what I want in a very inefficient fashion:
import numpy as np
pair_distance_vectors = np.ones(shape=(2,2,3))
pair_distances = np.array(((1,2),(3,4)))
normalized_pair_distance_vectors = np.zeros(shape=(2,2,3))
for i,vec_list in enumerate(pair_distance_vectors):
for j,vec in enumerate(vec_list):
normalized_pair_distance_vectors[i,j] = vec*pair_distances[i,j]
print(normalized_pair_distance_vectors)
Thanks in advance.
EDIT: Maybe this is clearer:
distance_vectors = [[[x11,y11,z11],[x12,y12,z12],[x13,y13,z13],...],
[[x21,y21,z21],[x22,y22,z22],[x23,y23,z23],...],
... ]
distance_matrix = [[r_11,r_12,r_13,...],
[r_21,r_22,r_23,...],
... ]
norm_distance_vectors = some_operation(distance_vectors,distance_matrix)
norm_distance_vectors = [[r_11*[x11,y11,z11],r_12*[x12,y12,z12],r_13*[x13,y13,z13],...],
[r_21*[x21,y21,z21],r_22*[x22,y22,z22],r_23*[x23,y23,z23],...],
... ]
You won't need a loop. Trick is to expand your pair_distance in the 3rd dimension by repeating it m times (m being the dimension of your vectors, here 3D) and then divide two arrays element wise (works for any m-dimensional vectors, replace 3 with m):
pair_distances = np.repeat(pair_distances[:,:,None], 3, axis=2)
normalized_pair_distance_vectors = np.nan_to_num(pair_distance_vectors/ pair_distances)
Output for your example inputs:
[[[1. 1. 1. ]
[0.5 0.5 0.5 ]]
[[0.33333333 0.33333333 0.33333333]
[0.25 0.25 0.25 ]]]
I was trying to implement the matrix exponential function as in scipy.linalg.expm. I gained inspiration from kaityo256's github repository. I thus wrote down the following.
from scipy.linalg import expm
from scipy.linalg import eigh
from scipy.linalg import inv
from math import exp as math_exp
from numpy import array, zeros
from numpy.random import random_sample
from numpy.testing import assert_allclose
def diag2sqr(x):
'''Makes an square matrix from a diagonal one.
Takes a 1d matrix. Determines its data type.
Finds out the shape of the 1d matrix.
Makes an empty square matrix with both
dimensions equal to largest (nonzero) dimension of
the 1d matrix. It then fills the elements of the
1d matrix into diagonal slots of the empty
square one.
Parameters
----------
x : ndarray
ndarray of be coverted to a square ndarray
Returns
-------
xsqr : ndarray
ndarray with diagonals sameas those of x
all other elements are zero
dtype same as that of x
'''
x_flat = x.ravel()
xsqr = zeros((x_flat.shape[0], x_flat.shape[0]), dtype=x.dtype)
# Making the empty matrix
for i in range(x_flat.shape[0]):
xsqr[i, i] = x_flat[i]
# filling up the ith element
print('xsqr', xsqr)
return xsqr
def kaityo_expm(x, ):
'''Exponentiates an ndarray (kaityo).
Exponentiates a ndarray in the most naive way.
Parameters
----------
x : ndarray
The ndarray to be exponentiated
Returns
-------
kexpm : ndarray
x after exponentiating
'''
rx, ux = eigh(x)
# Find eigenvalues and eigenvectors
# eigenvectors composed to form a unitary
ux_inv = inv(ux)
# Inverse of the unitary
# tx = diag([array([math_exp(i) for i in rx]).ravel()])
# tx = array([math_exp(i) for i in rx])
tx = diag2sqr(array([math_exp(i) for i in rx]))
# Constructing the diagonal matrix
kexpm1 = tx#ux_inv
kexpm = ux#kexpm1
return kexpm
Afterwards, I tried to test the above code versus scipy.linalg.expm.
x = random_sample((10, 10))
assert_allclose(expm(x), kaityo_expm(x))
This leads to the following output.
AssertionError:
Not equal to tolerance rtol=1e-07, atol=0
Mismatch: 100%
Max absolute difference: 7.04655733
Max relative difference: 0.59875635
x: array([[18.032424, 16.224408, 12.432163, 16.614248, 12.85653 , 13.705387,
15.096966, 10.577946, 18.399573, 17.938062],
[16.352809, 17.525898, 12.79079 , 16.295562, 13.512996, 14.407979,...
y: array([[18.649103, 13.157682, 11.264763, 16.099163, 15.2293 , 17.854499,
11.691586, 13.412066, 15.023189, 15.598455],
[13.157682, 13.612502, 9.628261, 12.659313, 13.559437, 13.382417,..
Obviously, both the implementations differ.
The questions are as follows:
Is it acceptable for them to differ?
Is my implementation wrong?
If my implementation is wrong, how do I fix it?
If my implementation is correct, when is it safe to use scipy.linalg.expm?
I have seen the following questions:
Matrix exponentiation with scipy: expm, expm2 and expm3
from a mathematical approach the definition of exponential of a matrix is made using the Taylor series of the exponential, so:
let A be a diagonal square matrix:
the problem arise when A is a generic square matrix, so before doing the exponential you will need do diagonalize it using eigenvalue and eigenvectors:
with U the matrix of eigenvectors and Lambda the matrix with the eigenvalues on the diagonal.
at this point we are close to finding what is an exponential of a matrix:
now lets implement this result in a simple script:
>>> import numpy as np
>>> import scipy.linalg as ln
>>> A = [[2/3, -4/3, 2],
[5/6, 4/3, -2],
[5/6, -2/3, 0]]
>>> A = np.matrix(A)
>>> print(A)
[[ 0.66666667 -1.33333333 2. ]
[ 0.83333333 1.33333333 -2. ]
[ 0.83333333 -0.66666667 0. ]]
>>> eigvalue, eigvectors = np.linalg.eig(A)
>>> print("eigvalue: ", eigvalue)
>>> print("eigvectors:")
>>> print(eigvectors)
eigvalue: [ 1. -1. 2.]
eigvectors:
[[ 0.81649658 0.27216553 0.87287156]
[ 0.40824829 -0.68041382 -0.21821789]
[ 0.40824829 -0.68041382 0.43643578]]
>>> e_Lambda = np.eye(np.size(A, 0))*(np.exp(eigvalue))
>>> print(e_Lambda)
[[2.71828183 0. 0. ]
[0. 0.36787944 0. ]
[0. 0. 7.3890561 ]]
>>> e_A = eigvectors*e_Lambda*eigvectors.I
>>> print(e_A)
[[ 2.3265481 -6.22769903 7.01116649]
[ 0.97933433 4.27520659 -3.51559341]
[ 0.97933433 -3.11384951 3.87346269]]
>>> e_A2 = ln.expm(A)
>>> print(e_A2)
[[ 2.3265481 -6.22769903 7.01116649]
[ 0.97933433 4.27520659 -3.51559341]
[ 0.97933433 -3.11384951 3.87346269]]
>>> np.testing.assert_allclose(e_A, e_A2)
>>> print(e_A - e_A2)
[[-1.77635684e-15 1.77635684e-15 -8.88178420e-16]
[ 4.44089210e-16 -1.77635684e-15 8.88178420e-16]
[-2.22044605e-16 0.00000000e+00 4.44089210e-16]]
we see that the result is basically the same, so i think it's safe to use scipy.linalg.expm for matrix exponentiation.
i created a repo with the notebook for further testing.
I want to call a Matlab function from Python that takes a cell array as argument.
eng = matlab.engine.start_matlab()
eng.myfunct(cell)
An example 3x1 cell might be as follows:
cell = [ [ [1,1],[2,2],[3,3] ], [ [4,4],[5,5] ], [ [6,6],[7,7] ] ]
So, first position in the cell would be a 3x2 matrix, second position a 2x2 matrix, and third position a 2x2 matrix.
Which data structure should I use? I have tried different combinations of python lists and numpy arrays that do not work.
I have a python code in which I have to convert a 2D array to a 2D matrix so that I can use it to calculate inverse.For that I am using numpy.matrix(array) but it is not working. Can anyone tell how to convert a 2D array to a numpy matrix? The array consists of all float numbers
If a is your array, np.asmatrix(a) is a matrix.
If you have a list of lists (as you mentioned), you need to convert it first to a numpy array; see how to convert 2d list to 2d numpy array?
A short example is given here:
import numpy as np
a = [[ 0. +0.j, 1.j, 2. -2.j],
[ 4. -4.j, 5. -5.j, 6. -1.j],
[ 8. -8.j, 9. -9.j, 10.]]
b = np.matrix(np.array(a))
b_inv = np.linalg.inv(b)