How to choose the mesh for phonon calculation with PyIron - pyiron

I would like to calculate phonon density of states and band structure with pyiron, using the phononpy package.
I created a job, following the tutorial:
phono = pr.create_job(pr.job_type.PhonopyJob,"pDOS")
I can run this job, but it takes a lot of time because the mesh is too dense. Is there a way of choosing the mesh I would like to work with ?
Also, I would like to calculate phonon band structure for a given path, is it possible with pyiron ?

You can specify the input in:
phono.input
Here you can set the mesh as:
phono.input["dos_mesh"]
Best,
Jan
To address the comment regarding the band structure - you can use the phonopy API directly:
bands = []
q_start = np.array([0.5, 0.5, 0.0])
q_end = np.array([0.0, 0.0, 0.0])
band = []
for i in range(51):
band.append(q_start + (q_end - q_start) / 50 * i)
bands.append(band)
q_start = np.array([0.0, 0.0, 0.0])
q_end = np.array([0.5, 0.0, 0.0])
band = []
for i in range(51):
band.append(q_start + (q_end - q_start) / 50 * i)
bands.append(band)
phon.phonopy.set_band_structure(bands)
phon.phonopy.plot_band_structure().show()

Related

Julia Jump : Getting all feasible solutions to mip

I would like to have instead of only the vector of optimal solution to a mip , all the feasible (suboptimal) vectors.
I found some old questions here, but I am not sure how they work.
First of all, is there any new library tool/way to do that automatically ?
I tried this but, it did nothing:
if termination_status(m) == MOI.FEASIBLE_POINT
println(x)
end
optimize!(m);
If not, what's the easiest way?
I thought of scanning the optimal solution till I find the first non -zero decision variable, then constraint this variable to be zero and solving the model again.
for i in 1:active_variables
if value.(z[i])==1
#constraint(m, x[i] == 0)
break
end
end
optimize!(m);
But I see this problem with this method** :
Ιf I constraint x[i] to be zero, in the next step I will want maybe to drop again this constraint? This comes down to whether there can exist two(or more) different solutions in which x[i]==1
JuMP supports returning multiple solutions.
Documentation: https://jump.dev/JuMP.jl/stable/manual/solutions/#Multiple-solutions
The workflow is something like:
using JuMP
model = Model()
#variable(model, x[1:10] >= 0)
# ... other constraints ...
optimize!(model)
if termination_status(model) != OPTIMAL
error("The model was not solved correctly.")
end
an_optimal_solution = value.(x; result = 1)
optimal_objective = objective_value(model; result = 1)
for i in 2:result_count(model)
#assert has_values(model; result = i)
println("Solution $(i) = ", value.(x; result = i))
obj = objective_value(model; result = i)
println("Objective $(i) = ", obj)
if isapprox(obj, optimal_objective; atol = 1e-8)
print("Solution $(i) is also optimal!")
end
end
But you need a solver that supports returning multiple solutions, and to configure the right solver-specific options.
See this blog post: https://jump.dev/tutorials/2021/11/02/tutorial-multi-jdf/
The following is an example of all-solution finder for a boolean problem. Such problems are easier to handle since the solution space is easily enumerated (even though it can still grow exponentially big).
First, let's get the packages and define the sample problem:
using Random, JuMP, HiGHS, MathOptInterface
function example_knapsack()
profit = [5, 3, 2, 7, 4]
weight = [2, 8, 4, 2, 5]
capacity = 10
minprofit = 10
model = Model(HiGHS.Optimizer)
set_silent(model)
#variable(model, x[1:5], Bin)
#objective(model, FEASIBILITY_SENSE, 0)
#constraint(model, weight' * x <= capacity)
#constraint(model, profit' * x >= minprofit)
return model
end
(it is a knapsack problem from the JuMP docs).
Next, we use recursion to explore the tree of all possible solutions. The tree does not go down branches with no solution (so the running time is not always exponential):
function findallsol(model, x)
perm = shuffle(1:length(x))
res = Vector{Float64}[]
_findallsol!(res, model, x, perm, 0)
return res
end
function _findallsol!(res, model, x, perm, depth)
n = length(x)
depth > n && return
optimize!(model)
if termination_status(model) == MathOptInterface.OPTIMAL
if depth == n
push!(res, value.(x))
return
else
idx = perm[depth+1]
v = value(x[idx])
newcon = #constraint(model, x[idx] == v)
_findallsol!(res, model, x, perm, depth + 1)
delete(model, newcon)
newcon = #constraint(model, x[idx] == 1 - v)
_findallsol!(res, model, x, perm, depth + 1)
delete(model, newcon)
end
end
return
end
Now we can:
julia> m = example_knapsack()
A JuMP Model
Maximization problem with:
Variables: 5
...
Names registered in the model: x
julia> res = findallsol(m, m.obj_dict[:x])
5-element Vector{Vector{Float64}}:
[1.0, 0.0, 0.0, 1.0, 1.0]
[0.0, 0.0, 0.0, 1.0, 1.0]
[1.0, 0.0, 1.0, 1.0, 0.0]
[1.0, 0.0, 0.0, 1.0, 0.0]
[0.0, 1.0, 0.0, 1.0, 0.0]
And we get a vector with all the solutions.
If the problem in question is a boolean problem, this method might be used, as is. In case it has non-boolean variables, the recursion will have to split the feasible space in some even fashion. For example, choosing a variable and cutting its domain in half, and recursing to each half with a smaller domain on this variable (to ensure termination).
P.S. This is not the optimal method. This problem has been well studied. Possible terms to search for are 'model counting' (especially in the boolean domain).
(UPDATE: Changed objective to use FEASIBLE)

Calculating the size of an object using opencv and numpy poly1d

I'm looking to use a small numpy array to generate a curve that I can use to predict the height measurement at non-known points. I have several points that I am using to create a poly1d. I know it's possible, we use software that does it just fine at work, and when I used a different image as a tester, plugging the values into Excel and getting the polynomial, it worked fine, but I'm getting pretty drastic measurements on a different calibratable image, I get drastically different results.
Here is the image that I'm trying to measure.
The stick on the front of the pole contains known measurements. From bottom to top, they are 3'6" (42"), 6'6" (78"), 9' 8" (116"), 13' (156)
The picture has been through opencv undistort with a calibrated camera.
This is the function that actually performs the logic. x and y are gathered by cv2 EVENT_LBUTTONUP, and sent to this function.
Checking the lengths of the array is just to help me figure out why this isn't working, trying to generate a line to show the curve fit.
dist = self.firstClick-y
self.yData.append(dist)
if len(self.yData) > 4:
print(self.poly(dist))
if len(self.yData) == 4:
array = np.array(self.xData)
array = np.expand_dims(array, axis=0)
print(self.xData)
print(self.yData)
array=np.append(array, [self.yData], axis=0)
print(array)
x = array[:,0]
y = array[:,1]
self.poly = np.poly1d(np.polyfit(x, y, 2))
poly1d = np.poly1d(self.poly)
xp = np.linspace(-2, 20, 1)
_ = plt.plot(x, y, '.', xp, self.poly(xp), '-', xp, self.poly(xp), '--')
plt.ylim(0,200)
plt.show()
When I run this code, my values tend to quickly go into the tens of thousands when I'm attempting to collect the measurement at 18' 11", (the lowest wire).
Any help would be appreciated, I've been up all night trying to fit this curve.
Edit:
Sorry, I should have included the code used to display and scale the image.
self.img = cv2.imread(imagePath, cv2.IMREAD_ANYCOLOR)
self.scale_percent = 30
self.width = int(self.img.shape[1] * self.scale_percent/100)
self.height = int(self.img.shape[0] * self.scale_percent/100)
dsize = (self.width, self.height)
self.output = cv2.resize(self.img, dsize)
img = self.output
cv2.imshow('image', img)
cv2.setMouseCallback('image', self.click_event)
cv2.waitKey()
I just called this function to display the image and the below code to calibrate the values.
if self.firstClick == 0:
self.firstClick = y
cv2.putText(self.output, "Pole Base", (x, y), font, 1, (255, 255, 0), 2)
cv2.imshow('image', self.output)
elif self.firstClick != 0 and self.secondClick == 0:
self.secondClick = y
print("The difference in first and second clicks is", self.firstClick - self.secondClick)
first = self.firstClick - self.secondClick
inch = first/42
foot = inch*12
self.foot = foot
print("One foot is currently: ", foot)
self.firstLine = 3.5*12
self.secondLine = 6.5*12
self.thirdLine = 9.67*12
self.fourthLine = 13*12
self.xData = np.array([self.firstLine, self.secondLine, self.thirdLine, self.fourthLine])
self.yData.append(self.firstLine)
print(self.firstLine)
print(self.secondLine)
print(self.thirdLine)
print(self.fourthLine)

How to outline a histogram with a color and add a bell curve on ggplot2

I have been trying to add a bell curve to my histogram an outline it with a color so that it is more pleasing. enter image description here
I have added what my histogram looks like to give someone an idea on what I am working with, also here is my code thus far, thank you in advance.
ggplot(data = mammal.data.22.select2)+
geom_histogram(aes(x=Time, fill=Species))+
scale_fill_manual(values=c("paleturquoise4", "turquoise2"))+
facet_wrap(~Species, nrow=1)+
ylab("Observations")+
xlab("Time of Day")+
theme(strip.text.x = element_blank())
Let's build a histogram with a build-in dataset that seems similar-ish to your data structure.
library(ggplot2)
binwidth <- 0.25
p <- ggplot(iris, aes(Petal.Length)) +
geom_histogram(
aes(fill = Species),
binwidth = binwidth,
alpha = 0.5
) +
facet_wrap(~ Species)
You can use stat_bin() + geom_step() to give an outline to the histogram, without colouring the edge of every rectangle in the histogram. The only downside is that the first and last bins don't touch the x-axis.
p + stat_bin(
geom = "step", direction = "mid",
aes(colour = Species), binwidth = binwidth
)
To overlay a density function with a histogram, you could calculate the relevant parameters yourself and use stat_function() with fun = dnorm repeatedly. Alternatively, you can use ggh4x::stat_theodensity() to achieve a similar thing. Note that whether you use stat_function() or stat_theodensity(), you should scale the density back to the counts that your histogram uses (or scale histogram to density). In the example below, we do that by using after_stat(count * binwidth).
p + ggh4x::stat_theodensity(
aes(colour = Species,
y = after_stat(count * binwidth))
)
Created on 2022-04-15 by the reprex package (v2.0.1)
(disclaimer: I'm the author of ggh4x)

Find 7 vertices of a box using openCV

I don't know if this question have been repeating in here. If yes then i'm sorry..
I have a box that positioned to see H,W,L view. I understand steps to get vertices however most of the examples in the net only describes how to get 4 vertices from 2D plane. So my question is, how if we want to get 7 vertices (like the pic above) and handle it in numpy? How to differentiate between upper points and lower points?
I will be using Python to determine this.
Here's my attempt to get the 8 corners of the 3d rectangle. I masked on the saturation channel of the HSV color space since that separates out white.
I used findContours to get the contour of the box and then used approxPolyDP to get a six-point approximation (the six visible corners).
From there I approximated the two "hidden" corners via a parallelogram approximation. For each point I looked two points behind and created a fourth point that would make a parallelogram with that side. I then took the centroid of these parallelogram points to guess the corner. I hoped that taking the centroid of the points would help even out the error between the parallelogram assumption and the perspective warping, but it did a poor job.
If you need a better approximation there are probably ways to estimate the perspective warping to get the corners.
import cv2
import numpy as np
import random
def tup(point):
return (int(point[0]), int(point[1]));
# load image
img = cv2.imread("box.jpg");
# reduce size to fit on screen
scale = 0.25;
h,w = img.shape[:2];
h = int(scale*h);
w = int(scale*w);
img = cv2.resize(img, (w,h));
copy = np.copy(img);
# convert to hsv
hsv = cv2.cvtColor(img, cv2.COLOR_BGR2HSV);
h,s,v = cv2.split(hsv);
# make mask
mask = cv2.inRange(s, 30, 255);
# dilate and erode to get rid of small holes
kernel = np.ones((5,5), np.uint8);
mask = cv2.dilate(mask, kernel, iterations = 1);
mask = cv2.erode(mask, kernel, iterations = 1);
# contours # OpenCV 3.4, in OpenCV 2 or 4 it returns (contours, _)
_, contours, _ = cv2.findContours(mask, cv2.RETR_TREE, cv2.CHAIN_APPROX_SIMPLE);
contour = contours[0]; # just take the first one
# approx until 6 points
num_points = 999999;
step_size = 0.01;
percent = step_size;
while num_points >= 6:
# get number of points
epsilon = percent * cv2.arcLength(contour, True);
approx = cv2.approxPolyDP(contour, epsilon, True);
num_points = len(approx);
# increment
percent += step_size;
# step back and get the points
# there could be more than 6 points if our step size misses it
percent -= step_size * 2;
epsilon = percent * cv2.arcLength(contour, True);
approx = cv2.approxPolyDP(contour, epsilon, True);
# draw contour
cv2.drawContours(img, [approx], -1, (0,0,200), 2);
# draw points
for point in approx:
point = point[0]; # drop extra layer of brackets
center = (int(point[0]), int(point[1]));
cv2.circle(img, center, 4, (150, 200, 0), -1);
# do parallelogram approx to get the two "hidden" corners to complete our 3d rectangle
proposals = [];
size = len(approx);
for a in range(size):
# get points backwards
two = approx[a - 2][0];
one = approx[a - 1][0];
curr = approx[a][0];
# get vector from one -> two
dx = two[0] - one[0];
dy = two[1] - one[1];
hidden = [curr[0] + dx, curr[1] + dy];
proposals.append([hidden, curr, a, two]);
# debug draw
c = np.copy(copy);
cv2.circle(c, tup(two), 4, (255, 0, 0), -1);
cv2.circle(c, tup(one), 4, (0,255,0), -1);
cv2.circle(c, tup(curr), 4, (0,0,255), -1);
cv2.circle(c, tup(hidden), 4, (255,255,0), -1);
cv2.line(c, tup(two), tup(one), (0,0,200), 1);
cv2.line(c, tup(curr), tup(hidden), (0,0,200), 1);
cv2.imshow("Mark", c);
cv2.waitKey(0);
# draw proposals
for point in proposals:
point = point[0];
center = (point[0], point[1]);
cv2.circle(img, center, 4, (200, 100, 0), -1);
# group points and sum up points
hidden_corners = [[0,0], [0,0]];
for point in proposals:
# get index and update hidden corners
index = point[2] % 2;
pos = point[0];
hidden_corners[index][0] += pos[0];
hidden_corners[index][1] += pos[1];
# divide to get centroid
hidden_corners[0][0] /= 3.0;
hidden_corners[0][1] /= 3.0;
hidden_corners[1][0] /= 3.0;
hidden_corners[1][1] /= 3.0;
# draw new points
for point in proposals:
# unpack
pos = point[0];
parent = point[1];
index = point[2] % 2;
source = point[3];
# draw
color = [random.randint(0, 150) for a in range(3)];
cv2.line(img, tup(hidden_corners[index]), tup(parent), (0,0,200), 2);
cv2.line(img, tup(pos), tup(parent), color, 1);
cv2.line(img, tup(pos), tup(source), color, 1);
cv2.circle(img, tup(hidden_corners[index]), 4, (200, 200, 0), -1);
# show
cv2.imshow("Image", img);
cv2.imshow("Mask", mask);
cv2.waitKey(0);

High Eigen values always for Edge detection

I am trying to understand Harris detector, using the explanation here. As per explanation, I understand, if we calculate the eigen values, then,
However, when I try to calculate the eigen values are always high. Below is my main image from which I extract parts to calculate eigen values.
For a flat area with no visible features, I get this distribution (on right most) which is good, but eigen values are large
260935.70201362,434796.29798638
For a linear edge, also I get high eigen values: 16290305.45393251 567780.54606749
For corner, it is expected to get high values, but now I am doubtful if these high values are correct due to above cases.
8958127.80563239 10986758.19436761
Here is my method, translated from matlab code here. Its the vals value I directly get from numpy's linear algebra library.
def plot_derivatives_1(img_rgb, mode=1):
'''
img_rgb = image in rgb color space (3 channeled)
'''
img_1c = cv2.cvtColor(img_rgb, cv2.COLOR_BGR2GRAY)
if mode == 1: # method 1 derivative
Ix = cv2.Sobel(img_1c, cv2.CV_64F, 1, 0, ksize=3)
Iy = cv2.Sobel(img_1c, cv2.CV_64F, 0, 1, ksize=3)
else:
# another method of derivatives
dx = np.array([
[-1, 0, 1],
[-1, 0, 1],
[-1, 0, 1]
]);
dy = np.transpose(dx)
Ix = signal.convolve2d(img_1c, dx, mode='valid')
Iy = signal.convolve2d(img_1c, dy, mode='valid')
Ix, Iy = Ix.astype(np.float64), Iy.astype(np.float64) # else gaussian blur later is failing
# yet to solve why we need A and eigen outputs
A = np.array([
[ np.sum(Ix*Ix), np.sum(Ix*Iy) ],
[ np.sum(Ix*Iy), np.sum(Iy*Iy) ]
])
vals, V = linalg.eig(A)
lamb = vals/np.max(vals)
print('lambda values:{}'.format(vals))
fig, ax = plt.subplots(1,4, figsize=(20,5))
ax[0].imshow(img_rgb);ax[0].set_title('Input Image')
ax[1].imshow(Ix, cmap='gray');ax[1].set_title('$I_x = \dfrac{\partial I}{\partial x}$')
ax[2].imshow(Iy, cmap='gray');ax[2].set_title('$I_y = \dfrac{\partial I}{\partial y}$')
ax[3].scatter(Ix, Iy);ax[3].set_xlim([-200,200]);ax[3].set_ylim([-200,200]);
ax[3].set_aspect('equal');ax[3].set_title('Derivatives Distribution');
ax[3].set_xlabel('Ix');ax[3].set_ylabel('Iy')
ax[3].axvline(x=0, color = 'r');ax[3].axhline(y=0, color ='r')
plt.tight_layout();plt.show()
return Ix, Iy
A sample call for a case (here shown for corner).
img = cv2.imread(SRC_FOLDER + 'checkersandbooksmall_sample_6.jpg')
img_rgb = cv2.cvtColor(img, cv2.COLOR_BGR2RGB)
Ix, Iy = plot_derivatives_1(img_rgb, mode=1)
I use jupyter notebook and the code is just built as I try to understand the concept.
What am I doing wrong to get high eigen values always for all cases?
The sample images used for above cases could be found here