Hello I am learning MDAnalysis through python-3.7. Would you please check my code and advise how to resolve the following error:
Traceback (most recent call last):
File "/home/pulokdeb/projects/def-sohrabz/pulokdeb/beluga_python/Closest_atom_Oxy_group.py", line 242, in <module>
eigen_value = iio.eigen_vals()
File "/home/pulokdeb/ENV/lib/python3.7/site-packages/MDAnalysis/core/topologyattrs.py", line 1347, in eigen_vals
com = atomgroup.center_of_mass(pbc=pbc)
NameError: name 'pbc' is not defined
The code (partial) is below:
def radius_of_gyration(group, pbc=False, **kwargs):
"""Radius of gyration.
Parameters
----------
pbc : bool, optional
If ``True``, move all atoms within the primary unit cell before
calculation. [``False``]
.. versionchanged:: 0.8 Added *pbc* keyword
"""
atomgroup = group.atoms
masses = atomgroup.masses
com = atomgroup.center_of_mass(pbc=pbc)
if pbc:
recenteredpos = atomgroup.pack_into_box(inplace=False) - com
else:
recenteredpos = atomgroup.positions - com
rog_sq = np.sum(masses * np.sum(recenteredpos**2,
axis=1)) / atomgroup.total_mass()
return np.sqrt(rog_sq)
transplants[GroupBase].append(
('radius_of_gyration', radius_of_gyration))
I changed a few lines (def_eif_vals) in topologyattrs.py file and got my results. Hope it works for my future simulations.
def shape_parameter(group, pbc=False, **kwargs):
"""Shape parameter.
See [Dima2004a]_ for background information.
Parameters
----------
pbc : bool, optional
If ``True``, move all atoms within the primary unit cell before
calculation. [``False``]
References
----------
.. [Dima2004a] Dima, R. I., & Thirumalai, D. (2004). Asymmetry
in the shapes of folded and denatured states of
proteins. *J Phys Chem B*, 108(21),
6564-6570. doi:`10.1021/jp037128y
<https://doi.org/10.1021/jp037128y>`_
.. versionadded:: 0.7.7
.. versionchanged:: 0.8 Added *pbc* keyword
"""
atomgroup = group.atoms
masses = atomgroup.masses
com = atomgroup.center_of_mass(pbc=pbc)
if pbc:
recenteredpos = atomgroup.pack_into_box(inplace=False) - com
else:
recenteredpos = atomgroup.positions - com
tensor = np.zeros((3, 3))
for x in range(recenteredpos.shape[0]):
tensor += masses[x] * np.outer(recenteredpos[x, :],
recenteredpos[x, :])
tensor /= atomgroup.total_mass()
eig_vals = np.linalg.eigvalsh(tensor)
shape = 27.0 * np.prod(eig_vals - np.mean(eig_vals)
) / np.power(np.sum(eig_vals), 3)
return shape
transplants[GroupBase].append(
('shape_parameter', shape_parameter))
def eigen_vals(group, pbc=False, **kwargs):
""" Changed by Pulok Deb
"""
atomgroup = group.atoms
masses = atomgroup.masses
com = atomgroup.center_of_mass(pbc=pbc)
if pbc:
recenteredpos = atomgroup.pack_into_box(inplace=False) - com
else:
recenteredpos = atomgroup.positions - com
tensor = np.zeros((3, 3))
for x in range(recenteredpos.shape[0]):
tensor += masses[x] * np.outer(recenteredpos[x, :],
recenteredpos[x, :])
tensor /= atomgroup.total_mass()
eig_vals = np.linalg.eigvalsh(tensor)
return eig_vals
transplants[GroupBase].append(
('eigen_vals', eigen_vals))
#warn_if_not_unique
#check_pbc_and_unwrap
Related
I have a training function, in which inside there are two vectors:
d_labels_a = torch.zeros(128)
d_labels_b = torch.ones(128)
Then I have these features:
# Compute output
features_a = nets[0](input_a)
features_b = nets[1](input_b)
features_c = nets[2](inputs)
And then a domain classifier (nets[4]) makes predictions:
d_pred_a = torch.squeeze(nets[4](features_a))
d_pred_b = torch.squeeze(nets[4](features_b))
d_pred_a = d_pred_a.float()
d_pred_b = d_pred_b.float()
print(d_pred_a.shape)
The error raises in the loss function: ` pred_a = torch.squeeze(nets3)
pred_b = torch.squeeze(nets3)
pred_c = torch.squeeze(nets3)
loss = criterion(pred_a, labels_a) + criterion(pred_b, labels_b) + criterion(pred_c, labels) + d_criterion(d_pred_a, d_labels_a) + d_criterion(d_pred_b, d_labels_b)
The problem is that d_pred_a/b is different from d_labels_a/b, but only after a certain point. Indeed, when I print the shape of d_pred_a/b it istorch.Size([128])but then it changes totorch.Size([112])` independently.
It comes from here:
# Compute output
features_a = nets[0](input_a)
features_b = nets[1](input_b)
features_c = nets[2](inputs)
because if I print the shape of features_a is torch.Size([128, 2048]) but it changes into torch.Size([112, 2048])
nets[0] is a VGG, like this:
class VGG16(nn.Module):
def __init__(self, input_size, batch_norm=False):
super(VGG16, self).__init__()
self.in_channels,self.in_width,self.in_height = input_size
self.block_1 = VGGBlock(self.in_channels,64,batch_norm=batch_norm)
self.block_2 = VGGBlock(64, 128,batch_norm=batch_norm)
self.block_3 = VGGBlock(128, 256,batch_norm=batch_norm)
self.block_4 = VGGBlock(256,512,batch_norm=batch_norm)
#property
def input_size(self):
return self.in_channels,self.in_width,self.in_height
def forward(self, x):
x = self.block_1(x)
x = self.block_2(x)
x = self.block_3(x)
x = self.block_4(x)
# x = self.avgpool(x)
x = torch.flatten(x,1)
return x
I solved. The problem was the last batch. I used drop_last=True in the dataloader and It worked.
I'm writing a function that computes the sparsity of the weight matrices of the following fully connected network:
class FCN(nn.Module):
def __init__(self):
super(FCN, self).__init__()
self.fc1 = nn.Linear(input_dim, hidden_dim)
self.relu1 = nn.ReLU()
self.fc2 = nn.Linear(hidden_dim, hidden_dim)
self.relu2 = nn.ReLU()
self.fc3 = nn.Linear(hidden_dim, hidden_dim)
self.relu3 = nn.ReLU()
self.fc4 = nn.Linear(hidden_dim, output_dim)
def forward(self, x):
out = self.fc1(x)
out = self.relu1(out)
out = self.fc2(out)
out = self.relu2(out)
out = self.fc3(out)
out = self.relu3(out)
out = self.fc4(out)
return out
The function I have written is the following:
def print_layer_sparsity(model):
for name,module in model.named_modules():
if 'fc' in name:
zeros = 100. * float(torch.sum(model.name.weight == 0))
tot = float(model.name.weight.nelement())
print("Sparsity in {}.weight: {:.2f}%".format(name, zeros/tot))
But it gives me the following error:
torch.nn.modules.module.ModuleAttributeError: 'FCN' object has no attribute 'name'
It works fine when I manually enter the name of the layers (e.g.,
(model.fc1.weight == 0)
(model.fc2.weight == 0)
(model.fc3.weight == 0) ....
but I'd like to make it independent from the network. In other words, I'd like to adapt my function in a way that, given any sparse network, it prints the sparsity of every layer. Any suggestions?
Thanks!!
Try:
getattr(model, name).weight
In place of
model.name.weight
Your print_layer_sparsity function becomes:
def print_layer_sparsity(model):
for name,module in model.named_modules():
if 'fc' in name:
zeros = 100. * float(torch.sum(getattr(model, name).weight == 0))
tot = float(getattr(model, name).weight.nelement())
print("Sparsity in {}.weight: {:.2f}%".format(name, zeros/tot))
You can't do model.name because name is a str. The in-built getattr function allows you to get the member variables / attributes of an object using its name as a string.
For more information, checkout this answer.
I found a code online for Naive bayes classification for a small research I am doing. The code I am using is showing some errors and cannot find the solution for them. I would greatly appreciate your help.
The code is below:
# Example of Naive Bayes implemented from Scratch in Python
import csv
import random
import math
def loadCsv(filename):
lines = csv.reader(open(filename, "rt"))
dataset = list(lines)
for i in range(len(dataset)):
dataset[i] = [float(x) for x in dataset[i]]
return dataset
def splitDataset(dataset, splitRatio):
trainSize = int(len(dataset) * splitRatio)
trainSet = []
copy = list(dataset)
while len(trainSet) < trainSize:
index = random.randrange(len(copy))
trainSet.append(copy.pop(index))
return [trainSet, copy]
def separateByClass(dataset):
separated = {}
for i in range(len(dataset)):
vector = dataset[i]
if (vector[-1] not in separated):
separated[vector[-1]] = []
separated[vector[-1]].append(vector)
return separated
def mean(numbers):
return sum(numbers) / float(len(numbers))
def stdev(numbers):
avg = mean(numbers)
variance = sum([pow(x - avg, 2) for x in numbers]) / float(len(numbers) - 1)
return math.sqrt(variance)
def summarize(dataset):
summaries = [(mean(attribute), stdev(attribute)) for attribute in zip(*dataset)]
del summaries[-1]
return summaries
def summarizeByClass(dataset):
separated = separateByClass(dataset)
summaries = {}
for classValue, instances in separated.items():
summaries[classValue] = summarize(instances)
return summaries
def calculateProbability(x, mean, stdev):
exponent = math.exp(-(math.pow(x - mean, 2) / (2 * math.pow(stdev, 2))))
return (1 / (math.sqrt(2 * math.pi) * stdev)) * exponent
def calculateClassProbabilities(summaries, inputVector):
probabilities = {}
for classValue, classSummaries in summaries.items():
probabilities[classValue] = 1
for i in range(len(classSummaries)):
mean, stdev = classSummaries[i]
x = inputVector[i]
probabilities[classValue] *= calculateProbability(x, mean, stdev)
return probabilities
def predict(summaries, inputVector):
probabilities = calculateClassProbabilities(summaries, inputVector)
bestLabel, bestProb = None, -1
for classValue, probability in probabilities.items():
if bestLabel is None or probability > bestProb:
bestProb = probability
bestLabel = classValue
return bestLabel
def getPredictions(summaries, testSet):
predictions = []
for i in range(len(testSet)):
result = predict(summaries, testSet[i])
predictions.append(result)
return predictions
def getAccuracy(testSet, predictions):
correct = 0
for i in range(len(testSet)):
if testSet[i][-1] == predictions[i]:
correct += 1
return (correct / float(len(testSet))) * 100.0
def main():
filename = 'E:\iris.data.csv'
splitRatio = 0.67
dataset = loadCsv(filename)
trainingSet, testSet = splitDataset(dataset, splitRatio)
print(('Split {0} rows into train={1} and test={2} rows').format(len(dataset), len(trainingSet), len(testSet)))
# prepare model
summaries = summarizeByClass(trainingSet)
# test model
predictions = getPredictions(summaries, testSet)
accuracy = getAccuracy(testSet, predictions)
print(('Accuracy: {0}%').format(accuracy))
main()
The traceback for the same is below:
File "<ipython-input-18-4397d9969e66>", line 1, in <module>
runfile('C:/Users/Lenovo/Desktop/EE Codes/Knn with prima.py', wdir='C:/Users/Lenovo/Desktop/EE Codes')
File "C:\Users\Lenovo\Anaconda3\lib\site-packages\spyder\utils\site\sitecustomize.py", line 710, in runfile
execfile(filename, namespace)
File "C:\Users\Lenovo\Anaconda3\lib\site-packages\spyder\utils\site\sitecustomize.py", line 101, in execfile
exec(compile(f.read(), filename, 'exec'), namespace)
File "C:/Users/Lenovo/Desktop/EE Codes/Knn with prima.py", line 76, in <module>
main()
File "C:/Users/Lenovo/Desktop/EE Codes/Knn with prima.py", line 69, in main
neighbors = getNeighbors(trainingSet, testSet[x], k)
File "C:/Users/Lenovo/Desktop/EE Codes/Knn with prima.py", line 31, in getNeighbors
dist = euclideanDistance(testInstance, trainingSet[x], length)
File "C:/Users/Lenovo/Desktop/EE Codes/Knn with prima.py", line 24, in euclideanDistance
distance += pow((instance1[x] - instance2[x]), 2)
TypeError: unsupported operand type(s) for -: 'str' and 'str'
I would request you all to please provide a solution to how to solve this error for the respective code. If you require the dataset then please do ask. I can provide you the link for that too.
Thanks in advance
I foound out something strange with the MDA of sellar problem on the doc page of OpenMDAO (http://openmdao.readthedocs.io/en/1.7.3/usr-guide/tutorials/sellar.html)
If I extract the code and only run the MDA (adding counters in the disciplines), I observe that the number of calls is differents between disciplines (twice the number of d2 for d1 discipline) which is not expected . Does someone has an answer ?
Here is the results
Coupling vars: 25.588303, 12.058488
Number of discipline 1 and 2 calls (10,5)
And here is the code
# For printing, use this import if you are running Python 2.x from __future__ import print_function
import numpy as np
from openmdao.api import Component from openmdao.api import ExecComp, IndepVarComp, Group, NLGaussSeidel, \
ScipyGMRES
class SellarDis1(Component):
"""Component containing Discipline 1."""
def __init__(self):
super(SellarDis1, self).__init__()
# Global Design Variable
self.add_param('z', val=np.zeros(2))
# Local Design Variable
self.add_param('x', val=0.)
# Coupling parameter
self.add_param('y2', val=1.0)
# Coupling output
self.add_output('y1', val=1.0)
self.execution_count = 0
def solve_nonlinear(self, params, unknowns, resids):
"""Evaluates the equation
y1 = z1**2 + z2 + x1 - 0.2*y2"""
z1 = params['z'][0]
z2 = params['z'][1]
x1 = params['x']
y2 = params['y2']
unknowns['y1'] = z1**2 + z2 + x1 - 0.2*y2
self.execution_count += 1
def linearize(self, params, unknowns, resids):
""" Jacobian for Sellar discipline 1."""
J = {}
J['y1','y2'] = -0.2
J['y1','z'] = np.array([[2*params['z'][0], 1.0]])
J['y1','x'] = 1.0
return J
class SellarDis2(Component):
"""Component containing Discipline 2."""
def __init__(self):
super(SellarDis2, self).__init__()
# Global Design Variable
self.add_param('z', val=np.zeros(2))
# Coupling parameter
self.add_param('y1', val=1.0)
# Coupling output
self.add_output('y2', val=1.0)
self.execution_count = 0
def solve_nonlinear(self, params, unknowns, resids):
"""Evaluates the equation
y2 = y1**(.5) + z1 + z2"""
z1 = params['z'][0]
z2 = params['z'][1]
y1 = params['y1']
# Note: this may cause some issues. However, y1 is constrained to be
# above 3.16, so lets just let it converge, and the optimizer will
# throw it out
y1 = abs(y1)
unknowns['y2'] = y1**.5 + z1 + z2
self.execution_count += 1
def linearize(self, params, unknowns, resids):
""" Jacobian for Sellar discipline 2."""
J = {}
J['y2', 'y1'] = .5*params['y1']**-.5
#Extra set of brackets below ensure we have a 2D array instead of a 1D array
# for the Jacobian; Note that Jacobian is 2D (num outputs x num inputs).
J['y2', 'z'] = np.array([[1.0, 1.0]])
return J
class SellarDerivatives(Group):
""" Group containing the Sellar MDA. This version uses the disciplines
with derivatives."""
def __init__(self):
super(SellarDerivatives, self).__init__()
self.add('px', IndepVarComp('x', 1.0), promotes=['x'])
self.add('pz', IndepVarComp('z', np.array([5.0, 2.0])), promotes=['z'])
self.add('d1', SellarDis1(), promotes=['z', 'x', 'y1', 'y2'])
self.add('d2', SellarDis2(), promotes=['z', 'y1', 'y2'])
self.add('obj_cmp', ExecComp('obj = x**2 + z[1] + y1 + exp(-y2)',
z=np.array([0.0, 0.0]), x=0.0, y1=0.0, y2=0.0),
promotes=['obj', 'z', 'x', 'y1', 'y2'])
self.add('con_cmp1', ExecComp('con1 = 3.16 - y1'), promotes=['y1', 'con1'])
self.add('con_cmp2', ExecComp('con2 = y2 - 24.0'), promotes=['con2', 'y2'])
self.nl_solver = NLGaussSeidel()
self.nl_solver.options['atol'] = 1.0e-12
self.ln_solver = ScipyGMRES()
from openmdao.api import Problem, ScipyOptimizer
top = Problem() top.root = SellarDerivatives()
#top.driver = ScipyOptimizer()
#top.driver.options['optimizer'] = 'SLSQP'
#top.driver.options['tol'] = 1.0e-8
#
#top.driver.add_desvar('z', lower=np.array([-10.0, 0.0]),
# upper=np.array([10.0, 10.0]))
#top.driver.add_desvar('x', lower=0.0, upper=10.0)
#
#top.driver.add_objective('obj')
#top.driver.add_constraint('con1', upper=0.0)
#top.driver.add_constraint('con2', upper=0.0)
top.setup()
# Setting initial values for design variables top['x'] = 1.0 top['z'] = np.array([5.0, 2.0])
top.run()
print("\n")
print("Coupling vars: %f, %f" % (top['y1'], top['y2']))
count1 = top.root.d1.execution_count
count2 = top.root.d2.execution_count
print("Number of discipline 1 and 2 calls (%i,%i)"% (count1,count2))
This is a good observation. Whenever you have a cycle, the "head" component runs a second time. The reason is as follows:
If you have a model with components that contain implicit states, a single execution looks like this:
Call solve_nonlinear to execute components
Call apply_nonlinear to calculate the residuals.
We don't have any components with implicit states in this model, but we indirectly created the need for one by having a cycle. Our execution looks like this:
Call solve_nonlinear to execute all components.
Call apply_nonlinear (which caches the unknowns, calls solve_nolinear, and saves the difference in unknowns) on just the "head" component to generate a residual that we can converge.
Here, the head component is just the first component that is executed based on however it determines what order to run the cycle in. You can verify that only a single head component gets extra runs by building a cycle with more than 2 components.
class Matrix:
def __init__(self, nr, nc):
self.NRows = nr
self.NCols = nc
self.data = [ [0]*self.NCols for r in range(self.NRows) ]
def max(self, other):
""" return: a matrix with as many rows as the shorter of self and other and as many columns as the narrower of self and other.
Each entry of the returned matrix should be the larger (the max) of the corresponding entries in self and other.
"""
minrows = min(other.NRows, self.NRows)
mincols = min(other.NCols, self.NCols)
M = Matrix(minrows, mincols)
for i in range(minrows):
for j in range(mincols):
M.data[i][j] = max(self.data[i][j], other[i][j])
return M
This code give Traceback in max when tested and output said:
...in max
M.data[i][j] = max(self.data[i][j], other[i][j])
AttributeError: Matrix instance has no attribute '__getitem__'
How to get rid of this error? Where I made mistake?. Please help someone.
You should use this :
M.data[i][j] = max(self.data[i][j], other.data[i][j])
instead of
M.data[i][j] = max(self.data[i][j], other[i][j])