def test_correlation(self):
# covariance: [3, 5] [2, 10] => [-1 1] [-4 4] => 8
# stddev: sqrt(2) sqrt(32)
self.assertEqual(8 / math.sqrt(2) / math.sqrt(32), statistics.correlation([3, 5], [2, 10]))
self.assertEqual(0, statistics.correlation([3, 3], [2, 10]))
num_friends = [100, 49, 41, 40, 25, 21, 21, 19, 19, 18, 18, 16, 15, 15, 15, 15, 14, 14, 13, 13, 13, 13, 12, 12,
11, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 10, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9,
9, 9, 9, 9, 9, 9, 9, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7,
7, 7, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 5, 5, 5, 5, 5, 5, 5,
5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 3, 3,
3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,
2, 2, 2, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]
daily_minutes = [1, 68.77, 51.25, 52.08, 38.36, 44.54, 57.13, 51.4, 41.42, 31.22, 34.76, 54.01, 38.79, 47.59,
49.1, 27.66, 41.03, 36.73, 48.65, 28.12, 46.62, 35.57, 32.98, 35, 26.07, 23.77, 39.73, 40.57,
31.65, 31.21, 36.32, 20.45, 21.93, 26.02, 27.34, 23.49, 46.94, 30.5, 33.8, 24.23, 21.4, 27.94,
32.24, 40.57, 25.07, 19.42, 22.39, 18.42, 46.96, 23.72, 26.41, 26.97, 36.76, 40.32, 35.02,
29.47, 30.2, 31, 38.11, 38.18, 36.31, 21.03, 30.86, 36.07, 28.66, 29.08, 37.28, 15.28, 24.17,
22.31, 30.17, 25.53, 19.85, 35.37, 44.6, 17.23, 13.47, 26.33, 35.02, 32.09, 24.81, 19.33,
28.77, 24.26, 31.98, 25.73, 24.86, 16.28, 34.51, 15.23, 39.72, 40.8, 26.06, 35.76, 34.76,
16.13, 44.04, 18.03, 19.65, 32.62, 35.59, 39.43, 14.18, 35.24, 40.13, 41.82, 35.45, 36.07,
43.67, 24.61, 20.9, 21.9, 18.79, 27.61, 27.21, 26.61, 29.77, 20.59, 27.53, 13.82, 33.2, 25,
33.1, 36.65, 18.63, 14.87, 22.2, 36.81, 25.53, 24.62, 26.25, 18.21, 28.08, 19.42, 29.79, 32.8,
35.99, 28.32, 27.79, 35.88, 29.06, 36.28, 14.1, 36.63, 37.49, 26.9, 18.58, 38.48, 24.48, 18.95,
33.55, 14.24, 29.04, 32.51, 25.63, 22.22, 19, 32.73, 15.16, 13.9, 27.2, 32.01, 29.27, 33,
13.74, 20.42, 27.32, 18.23, 35.35, 28.48, 9.08, 24.62, 20.12, 35.26, 19.92, 31.02, 16.49,
12.16, 30.7, 31.22, 34.65, 13.13, 27.51, 33.2, 31.57, 14.1, 33.42, 17.44, 10.12, 24.42, 9.82,
23.39, 30.93, 15.03, 21.67, 31.09, 33.29, 22.61, 26.89, 23.48, 8.38, 27.81, 32.35, 23.84]
self.assertAlmostEqual(0.25, statistics.correlation(num_friends, daily_minutes), places=2)
def test_correlation():
assert np.allclose(statistics.correlation([np.arange(0, 5),
np.arange(0, 5)]), np.ones([2, 2]))
assert np.allclose(statistics.correlation(np.array([np.arange(0, 5),
np.arange(0, 5)])), \
np.ones([2, 2]))
assert np.allclose(statistics.correlation([np.arange(0, 5),
-1*np.arange(0, 5)]), \
np.array([[1, -1], [-1, 1]]))
def run_two_demension_data_process():
xs = [random_normal() for _ in range(1000)]
ys1 = [x + random_normal() / 2 for x in xs]
ys2 = [-x + random_normal() / 2 for x in xs]
plt.scatter(xs, ys1, marker='.', color='black', label='ys1')
plt.scatter(xs, ys2, marker='.', color='gray', label='ys2')
plt.ylabel('xs')
plt.legend(loc=9)
plt.title("Diferent distribution")
plt.grid()
plt.show()
print(correlation(xs, ys1))
print(correlation(xs, ys2))
def run_analysis():
file_path = './winequality.csv'
data = load_data(file_path)
# first way of printing. Everything casted to string, and spaces put automatically between passed values.
print('Number of features:', len(data))
for feature_name, list_of_values in sorted(data.items()):
# second way of printing. We print single string after format function.
# Format function fills {} with values passed as arguments. It has nice applications for better printing,
# like limiting number of digits for floats or other formatting tools.
print('"{}". Mean: {:3.2f}, Median: {:.2f}, Std: {:.4f}'.format(
feature_name, mean(list_of_values), median(list_of_values),
variance(list_of_values)**0.5))
strongest_pair = ["aaa", "bbb"]
high_correlation = 0.0
weakest_pair = ["aaa", "bbb"]
low_correlation = 1.0
# compares correlation between all keys in data dictionary
for i, keys1 in enumerate(data):
for j, keys2 in enumerate(data):
if j <= i:
continue
if abs(correlation(data[keys1], data[keys2])) > abs(
high_correlation): # strong correlation - far from 0
if keys1 < keys2:
strongest_pair[0] = keys1
strongest_pair[1] = keys2
else:
strongest_pair[0] = keys2
strongest_pair[1] = keys1
high_correlation = correlation(data[keys1], data[keys2])
if abs(correlation(data[keys1], data[keys2])) < abs(
low_correlation): # weak correlation - close to 0
if keys1 < keys2:
weakest_pair[0] = keys1
weakest_pair[1] = keys2
else:
weakest_pair[0] = keys2
weakest_pair[1] = keys1
low_correlation = correlation(data[keys1], data[keys2])
print('The strongest linear relationship is between: "{}","{}". '
'The value is: {:.4f}'.format(strongest_pair[0], strongest_pair[1],
high_correlation))
print('The weakest linear relationship is between: "{}","{}". '
'The value is: {:.4f}'.format(
*weakest_pair, low_correlation)) # * converts list to arguments.
def least_squares_fit(x: Vector, y: Vector) -> Tuple[float, float]:
"""Given two vectors x and y,
find the least-squares value of alpha and beta"""
beta = correlation(x, y) * standard_deviation(y) / standard_deviation(x)
alpha = mean(y) - beta * mean(x)
#print(alpha, beta)
return alpha, beta
def test_correlation(self):
# covariance: [3, 5] [2, 10] => [-1 1] [-4 4] => 8
# stddev: sqrt(2) sqrt(32)
self.assertEqual(8 / math.sqrt(2) / math.sqrt(32),
statistics.correlation([3, 5], [2, 10]))
self.assertEqual(0, statistics.correlation([3, 3], [2, 10]))
num_friends = [
100, 49, 41, 40, 25, 21, 21, 19, 19, 18, 18, 16, 15, 15, 15, 15,
14, 14, 13, 13, 13, 13, 12, 12, 11, 10, 10, 10, 10, 10, 10, 10, 10,
10, 10, 10, 10, 10, 10, 10, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9,
9, 9, 9, 9, 9, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 7, 7, 7, 7,
7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6,
6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5,
5, 5, 5, 5, 5, 5, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4,
4, 4, 4, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3,
3, 3, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 1, 1, 1,
1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1
]
daily_minutes = [
1, 68.77, 51.25, 52.08, 38.36, 44.54, 57.13, 51.4, 41.42, 31.22,
34.76, 54.01, 38.79, 47.59, 49.1, 27.66, 41.03, 36.73, 48.65,
28.12, 46.62, 35.57, 32.98, 35, 26.07, 23.77, 39.73, 40.57, 31.65,
31.21, 36.32, 20.45, 21.93, 26.02, 27.34, 23.49, 46.94, 30.5, 33.8,
24.23, 21.4, 27.94, 32.24, 40.57, 25.07, 19.42, 22.39, 18.42,
46.96, 23.72, 26.41, 26.97, 36.76, 40.32, 35.02, 29.47, 30.2, 31,
38.11, 38.18, 36.31, 21.03, 30.86, 36.07, 28.66, 29.08, 37.28,
15.28, 24.17, 22.31, 30.17, 25.53, 19.85, 35.37, 44.6, 17.23,
13.47, 26.33, 35.02, 32.09, 24.81, 19.33, 28.77, 24.26, 31.98,
25.73, 24.86, 16.28, 34.51, 15.23, 39.72, 40.8, 26.06, 35.76,
34.76, 16.13, 44.04, 18.03, 19.65, 32.62, 35.59, 39.43, 14.18,
35.24, 40.13, 41.82, 35.45, 36.07, 43.67, 24.61, 20.9, 21.9, 18.79,
27.61, 27.21, 26.61, 29.77, 20.59, 27.53, 13.82, 33.2, 25, 33.1,
36.65, 18.63, 14.87, 22.2, 36.81, 25.53, 24.62, 26.25, 18.21,
28.08, 19.42, 29.79, 32.8, 35.99, 28.32, 27.79, 35.88, 29.06,
36.28, 14.1, 36.63, 37.49, 26.9, 18.58, 38.48, 24.48, 18.95, 33.55,
14.24, 29.04, 32.51, 25.63, 22.22, 19, 32.73, 15.16, 13.9, 27.2,
32.01, 29.27, 33, 13.74, 20.42, 27.32, 18.23, 35.35, 28.48, 9.08,
24.62, 20.12, 35.26, 19.92, 31.02, 16.49, 12.16, 30.7, 31.22,
34.65, 13.13, 27.51, 33.2, 31.57, 14.1, 33.42, 17.44, 10.12, 24.42,
9.82, 23.39, 30.93, 15.03, 21.67, 31.09, 33.29, 22.61, 26.89,
23.48, 8.38, 27.81, 32.35, 23.84
]
self.assertAlmostEqual(0.25,
statistics.correlation(num_friends,
daily_minutes),
places=2)
def calculate_correlation(l1,l2):
import sys
sys.path.append('/home/people/tc/svn/tc_sandbox/misc/')
import statistics
r = statistics.correlation(l1,l2)
return r
def calculate_correlation(l1, l2):
import sys
sys.path.append('/home/people/tc/svn/tc_sandbox/misc/')
import statistics
r = statistics.correlation(l1, l2)
return r
def least_squares_fit(x, y):
"""given training values for x and y,
find the least-squares values of alpha and beta"""
#x的系数β=xy相关系数*y的标准差/x的标准差
beta = correlation(x, y) * standard_deviation(y) / standard_deviation(x)
alpha = mean(y) - beta * mean(x)
return alpha, beta
def corr(x, y, n):
for i in range(n):
corrnp = np.corrcoef(x[i], y[i])
corrs = s.correlation(x[i], y[i])
if (int(corrnp[1][0]) == int(corrs)):
printpass()
else:
printfail()
printYE(corrs, corrnp[1][0])
def run_analysis():
"""
run analysis on the file in file_path
* prints the mean, median and std for all features in the file
* prints the highest correlated pair (of features) and the least correlated pair, and the value of the correlation
:return: void
"""
file_path = './winequality.csv'
data = load_data(file_path)
# first way of printing. Everything casted to string, and spaces put automatically between passed values.
print('Number of features:', len(data))
for feature_name, list_of_values in sorted(data.items()):
# second way of printing. We print single string after format function.
# Format function fills {} with values passed as arguments. It has nice applications for better printing,
# like limiting number of digits for floats or other formatting tools.
print('"{}". Mean: {:3.2f}, Median: {:3.2f}, Std: {:3.4f}'.format(
feature_name, mean(list_of_values), median(list_of_values),
variance(list_of_values)**0.5))
# here you should compute correlations. Be careful, pair should be sorted before printing
high_correlation = 0.0
low_correlation = 1.0
strongest_pair = ("aaa", "bbb")
weakest_pair = ("aaa", "bbb")
arranged_data = sorted(
data.items()
) # this is a tuple the first item is the feature and the second the value.
# nested loop, over the tuple, compare only items that weren't compered so far.
# keep the strongest and weakest correlations.
for outer_index, outer in enumerate(arranged_data):
for inner_index, inner in enumerate(arranged_data):
inner_name = inner[0]
inner_values = inner[1]
outer_name = outer[0]
outer_values = outer[1]
if outer_index <= inner_index:
continue
temp = correlation(inner_values, outer_values)
if abs(temp) > abs(high_correlation):
strongest_pair = (min(outer_name,
inner_name), max(outer_name, inner_name))
high_correlation = temp
if abs(temp) < abs(low_correlation):
weakest_pair = min(outer_name,
inner_name), max(outer_name, inner_name)
low_correlation = temp
print('The strongest linear relationship is between: "{}","{}". '
'The value is: {:3.4f}'.format(strongest_pair[0], strongest_pair[1],
high_correlation))
print('The weakest linear relationship is between: "{}","{}". '
'The value is: {:3.4f}'.format(
*weakest_pair, low_correlation)) # * converts list to arguments.
def correlation(x, y):
"""Return Pearson's correlation coefficient for x and y.
Pearson's correlation coefficient takes values between -1 and +1.
It measures the strength and direction of the linear relationship
between x and y, where +1 means very strong, positive linear relationship,
-1 very strong, negative linear relationship, and 0 no linear relationship.
"""
n = len(x)
if len(y) != n:
raise statistics.StatisticsError(
'covariance requires that both inputs '
'have same number of data points')
if n < 2:
raise statistics.StatisticsError(
'covariance requires at least two data points')
sectype = type(x[0]) # all elts of x assumed of same type
if not issubclass(sectype, SecureObject):
if sys.version_info.minor >= 10:
return statistics.correlation(x, y)
# inline code of statistics.correlation() copied from Python 3.10.0:
xbar = fsum(x) / n
ybar = fsum(y) / n
sxy = fsum((xi - xbar) * (yi - ybar) for xi, yi in zip(x, y))
sxx = fsum((xi - xbar)**2.0 for xi in x)
syy = fsum((yi - ybar)**2.0 for yi in y)
try:
return sxy / sqrt(sxx * syy)
except ZeroDivisionError:
raise statistics.StatisticsError(
'at least one of the inputs is constant') from None
if issubclass(sectype, SecureFixedPoint):
xbar = runtime.sum(x) / n
ybar = runtime.sum(y) / n
xxbar = [xi - xbar for xi in x]
yybar = [yi - ybar for yi in y]
sxy = runtime.in_prod(xxbar, yybar)
sxx = runtime.in_prod(xxbar, xxbar)
syy = runtime.in_prod(yybar, yybar)
return sxy / (_fsqrt(sxx) * _fsqrt(syy))
raise TypeError('secure fixed-point type required')
def test_plain(self):
f = lambda: (i * j for i in range(-1, 2, 1) for j in range(2, -2, -1))
self.assertEqual(mean(f()), statistics.mean(f()))
self.assertEqual(variance(f()), statistics.variance(f()))
self.assertEqual(stdev(f()), statistics.stdev(f()))
self.assertEqual(pvariance(f()), statistics.pvariance(f()))
self.assertEqual(pstdev(f()), statistics.pstdev(f()))
self.assertEqual(mode(f()), statistics.mode(f()))
self.assertEqual(median(f()), statistics.median(f()))
self.assertEqual(quantiles(f()), statistics.quantiles(f()))
self.assertEqual(quantiles(f(), n=6, method='inclusive'),
statistics.quantiles(f(), n=6, method='inclusive'))
x = list(f())
y = list(reversed(x))
self.assertEqual(covariance(x, y), statistics.covariance(x, y))
self.assertEqual(correlation(x, y), statistics.correlation(x, y))
self.assertEqual(linear_regression(x, y), statistics.linear_regression(x, y))
def run_analysis():
"""
Run analysis on data then prints information
:param path: None
:return: None
"""
file_path = './winequality.csv'
data = load_data(file_path)
# first way of printing. Everything casted to string, and spaces put automatically between passed values.
print('Number of features:', len(data))
for feature_name, list_of_values in sorted(data.items()):
# second way of printing. We print single string after format function.
# Format function fills {} with values passed as arguments. It has nice applications for better printing,
# like limiting number of digits for floats or other formatting tools.
print('"{0}". Mean: {1:.2f}, Median: {2:.2f}, Std: {3:.4f}'.format(
feature_name, mean(list_of_values), median(list_of_values),
variance(list_of_values)**0.5))
# here you should compute correlations. Be careful, pair should be sorted before printing
keys = data.keys()
strongest_pair = ("aaa", "bbb")
high_correlation = -0.9
weakest_pair = ("aaa", "bbb")
low_correlation = 0.1
for key1 in keys:
for key2 in keys:
current_correlation = correlation(data[key1], data[key2])
if current_correlation > high_correlation and key1 is not key2:
strongest_pair = (key1, key2)
high_correlation = current_correlation
elif fabs(current_correlation) < fabs(low_correlation):
weakest_pair = (key1, key2)
low_correlation = current_correlation
strongest_pair = sorted(strongest_pair)
weakest_pair = sorted(weakest_pair)
print('The strongest linear relationship is between: "{0}","{1}". '
'The value is: {2:.4f}'.format(strongest_pair[0], strongest_pair[1],
high_correlation))
print('The weakest linear relationship is between: "{0}","{1}". '
'The value is: {2:.4f}'.format(
weakest_pair[0], weakest_pair[1],
low_correlation)) # * converts list to arguments.
def calculate_correlation_of_all_lists(data):
"""
calculate the correlation for each to pairs of headers from data
:param data: dictionary of headers and list values
:return: returns list of all the pairs and their correlations
"""
data_header, data_values, correlations = [], [], [] # TODO iterate
for feature_name, list_of_values in sorted(data.items()):
data_header.append(feature_name)
data_values.append(list_of_values)
for i in range(len(data_header)):
for j in range(len(data_header)):
if i == j:
continue
current_correlation = correlation(data_values[i], data_values[j])
pair = [data_header[i], data_header[j]]
correlations.append([sorted(pair), current_correlation])
return correlations
def run_analysis():
"""
the function that used to calculate for the main function purpose
"""
file_path = './winequality.csv'
data = load_data(file_path)
# first way of printing. Everything casted to string, and spaces put automatically between passed values.
print('Number of features:', len(data))
for feature_name, list_of_values in sorted(data.items()):
# second way of printing. We print single string after format function.
# Format function fills {} with values passed as arguments. It has nice applications for better printing,
# like limiting number of digits for floats or other formatting tools.
print('"{}". Mean: {:3.2f}, Median: {:.2f}, Std: {:.4f}'.format(
feature_name, mean(list_of_values), median(list_of_values), variance(list_of_values)**0.5))
# here you should compute correlations. Be careful, pair should be sorted before printing
min_1 = 2
max_1 = -2
strongest_pair = []
weakest_pair = []
for index in range(len(data.items())-1):
feature_name_1, list_of_values_1 = list(data.items())[index]
for index_2 in range(index+1, len(data.items())):
feature_name_2, list_of_values_2 = list(data.items())[index_2]
cor = correlation(list_of_values_1, list_of_values_2)
if abs(cor) < abs(min_1):
min_1 = cor
weakest_pair = sorted([feature_name_1, feature_name_2])
if cor > max_1:
max_1 = cor
strongest_pair = sorted([feature_name_1, feature_name_2])
high_correlation = max_1
print('The strongest linear relationship is between: "{}","{}". '
'The value is: {:.4f}'.format(strongest_pair[0], strongest_pair[1], high_correlation))
low_correlation = min_1
print('The weakest linear relationship is between: "{}","{}". '
'The value is: {:.4f}'.format(*weakest_pair, low_correlation)) # * converts list to arguments.
def run_analysis():
file_path = './winequality.csv'
data = load_data(file_path)
# first way of printing. Everything casted to string, and spaces put automatically between passed values.
print('Number of features:', len(data))
for feature_name, list_of_values in sorted(data.items()):
# second way of printing. We print single string after format function.
# Format function fills {} with values passed as arguments. It has nice applications for better printing,
# like limiting number of digits for floats or other formatting tools.
print('"{}". Mean: {:3.2f}, Median: {:.2f}, Std: {:.4f}'.format(
feature_name, mean(list_of_values), median(list_of_values),
variance(list_of_values)**0.5))
low_correlation = 1
high_correlation = 0
weakest_pair = [0, 0]
strongest_pair = [0, 0]
for feature_name1, list_of_values1 in sorted(data.items()):
for feature_name2, list_of_values2 in sorted(data.items()):
if feature_name1 != feature_name2:
corr = correlation(list_of_values1, list_of_values2)
if abs(corr) < abs(low_correlation):
weakest_pair[0] = feature_name1
weakest_pair[1] = feature_name2
low_correlation = corr
elif abs(corr) > abs(high_correlation):
strongest_pair[0] = feature_name1
strongest_pair[1] = feature_name2
high_correlation = corr
weakest_pair.sort()
strongest_pair.sort()
print('The strongest linear relationship is between: "{}","{}". '
'The value is: {:.4f}'.format(strongest_pair[0], strongest_pair[1],
high_correlation))
print('The weakest linear relationship is between: "{}","{}". '
'The value is: {:.4f}'.format(
weakest_pair[0], weakest_pair[1],
low_correlation)) # * converts list to arguments.
def run_analysis():
file_path = './winequality.csv'
data = load_data(file_path)
# first way of printing. Everything casted to string, and spaces put automatically between passed values.
print('Number of features:', len(data))
for feature_name, list_of_values in sorted(data.items()):
# second way of printing. We print single string after format function.
# Format function fills {} with values passed as arguments. It has nice applications for better printing,
# like limiting number of digits for floats or other formatting tools.
print('"{}". Mean: {:3.2f}, Median: {:0.2f}, Std: {:0.4f}'.format(
feature_name, mean(list_of_values), median(list_of_values),
variance(list_of_values)**0.5))
correlations = []
for key_1 in data.keys():
for key_2 in data.keys():
if key_1 != key_2:
correlations.append(correlation(key_1, key_2))
correlations.sort()
min_correlations = correlations[0]
max_correlations = correlations[len(correlations) - 1]
# here you should compute correlations. Be careful, pair should be sorted before printing
strongest_pair = ("aaa", "bbb")
high_correlation = -0.9
print('The strongest linear relationship is between: "{}","{}". '
'The value is: {}'.format(strongest_pair[0], strongest_pair[1],
high_correlation))
weakest_pair = ("aaa", "bbb")
low_correlation = 0.1
print('The weakest linear relationship is between: "{}","{}". '
'The value is: {}'.format(
*weakest_pair, low_correlation)) # * converts list to arguments.
def run_analysis():
file_path = './winequality.csv'
data = load_data(file_path)
print("corra")
# print(correlation([1,2,4,5,8],[5,20,40,80,100]))
# print(variance([1,2,4,5,8])**0.5)
# print(variance([5,20,40,80,100])**0.5)
print(
correlation(data["free sulfur dioxide"], data["total sulfur dioxide"]))
print(
numpy.correlate(data["free sulfur dioxide"],
data["total sulfur dioxide"]))
# print(correlation(data["total sulfur dioxide"]))
# first way of printing. Everything casted to string, and spaces put automatically between passed values.
print('Number of features:', len(data))
for feature_name, list_of_values in sorted(data.items()):
# second way of printing. We print single string after format function.
# Format function fills {} with values passed as arguments. It has nice applications for better printing,
# like limiting number of digits for floats or other formatting tools.
print('"{}". Mean: {:3.2f}, Median: {}, Std: {:.4f}'.format(
feature_name, mean(list_of_values), median(list_of_values),
variance(list_of_values)**0.5))
# here you should compute correlations. Be careful, pair should be sorted before printing
strongest_pair = ("aaa", "bbb")
high_correlation = -0.9
print('The strongest linear relationship is between: "{}","{}". '
'The value is: {}'.format(strongest_pair[0], strongest_pair[1],
high_correlation))
weakest_pair = ("free sulfur dioxide", "total sulfur dioxide")
low_correlation = 0.1
print('The weakest linear relationship is between: "{}","{}". '
'The value is: {}'.format(
*weakest_pair, low_correlation)) # * converts list to arguments.
def main(
self,
l_wts,
d_pred,
l_xtics,
):
import os, sys
sys.path.append('/home/people/tc/svn/tc_sandbox/misc/')
import gnuplot, statistics
## parse experimental data
d_exp = self.dic2csv(l_xtics)
## get cwd
dir_main = os.getcwd()
l_r = []
for pdb in l_wts:
print pdb, l_wts.index(pdb)
if not os.path.isdir('%s/%s' % (dir_main, pdb)):
os.mkdir('%s/%s' % (dir_main, pdb))
os.chdir('%s/%s' % (dir_main, pdb))
self.pre_whatif(pdb)
if pdb in [
'2vb1',
'1vdp',
]:
os.system('cp %s_monomer.pdb %s_protonated.pdb' % (pdb, pdb))
## else:
## self.whatif(pdb)
## self.calculate_chemical_shifts(pdb)
## parse computational predictions
d_pred = self.parse_chemical_shifts(pdb, d_pred)
## calculate correlation coefficients
l_exp = []
l_pred = []
for titgrp in d_exp.keys():
res_number = int(titgrp[1:])
res_symbol = titgrp[0]
res_name = self.d_ressymbol2resname[res_symbol]
for nucleus in d_exp[titgrp].keys():
cs_exp = d_exp[titgrp][nucleus]
l_exp += [cs_exp]
index = nucleus.index('N-HN')
cs_pred = d_pred['%s%i' %
(res_name,
res_number)][nucleus[:index]][-1]
l_pred += [cs_pred]
r = statistics.correlation(l_exp, l_pred)
l_r += [r]
## print titgrp,r
## print sum(l_r)/len(l_r), min(l_r), max(l_r)
## change from local dir to main dir
os.chdir(dir_main)
## plots
for titgrp1 in d_exp.keys() + ['E35']:
res_number = int(titgrp1[1:])
res_symbol = titgrp1[0]
res_name = self.d_ressymbol2resname[res_symbol]
titgrp3 = '%s%i' % (res_name, res_number)
prefix = 'delta_cs_%s' % (titgrp3)
ylabel = '{/Symbol D}{/Symbol w}_H'
title = titgrp3
gnuplot.histogram(
d_pred[titgrp3],
prefix,
l_xtics,
ylabel=ylabel,
title=title,
## l_plotdatafiles=['E34.txt'],
)
return
# two dimensions
xs = [random_normal() for _ in range(1000)]
ys1 = [x + random_normal() / 2 for x in xs]
ys2 = [-x + random_normal() / 2 for x in xs]
plot_histogram(ys1, 0.5, "ys1")
plot_histogram(ys2, 0.5, "ys2")
plt.scatter(xs, ys1, marker='.', color='black', label='ys1')
plt.scatter(xs, ys2, marker='.', color='red', label='ys2')
plt.legend(loc=9)
plt.title("Very different joint distributions")
plt.show()
print correlation(xs, ys1), correlation(xs, ys2)
# scatterplot matrix
# prepare data
def make_row():
v0 = random_normal()
v1 = -5 * v0 + random_normal() # negatively correlated to v0
v2 = v0 + v1 + 5 * random_normal(
) # positively correlated to both v0 and v1
v3 = 6 if v2 > -2 else 0 # depends exclusively on v2
return [v0, v1, v2, v3]
data = [make_row() for _ in range(100)]
# plot it
_, num_columns = shape(data)
def eval_corr(v1, v2):
return statistics.eval_correlation(statistics.correlation(v1, v2)).encode(encoding_out())
if __name__ == "__main__":
# Shift-JIS, tsvのみ対応
parser = argparse.ArgumentParser()
parser.add_argument('file', metavar='FILE', help=u'tab split file. need all columns.')
parser.add_argument('-e', '--eval', action="store_true", help=u'correlation value to evaluation text.')
parser.add_argument('-d', '--delimiter', metavar='DELIMITER', default='\t', help=u'output delimiter.')
opt = parser.parse_args()
# ファイルから読み込み
data = read_data(opt.file.decode(encoding_in()))
columns = data[0]
# 列名毎のリストにする
data = map(list, zip(*data[1:]))
# 列名毎にベクトルを辞書にまとめる
data_set = dict(zip(columns[1:], data[1:]))
names = data_set.keys()
print opt.delimiter.join(['-'] + names)
for y in names:
if opt.eval:
# 可視化
records = [y] + ['-' if x == y else eval_corr(data_set[y], data_set[x]) for x in names]
else:
# 相関係数
records = [y] + ['1' if x == y else str(statistics.correlation(data_set[y], data_set[x])) for x in names]
print opt.delimiter.join(records)
X = remove_projection(X, component)
return components
def transform_vector(v, components):
return [dot(v, w) for w in components]
def transform(X, components):
return [transform_vector(x_i, components) for x_i in X]
if __name__ == "__main__":
compare_two_distributions()
print "correlation(xs, ys1)", correlation(xs, ys1)
print "correlation(xs, ys2)", correlation(xs, ys2)
#make_scatterplot_matrix()
# safe parsing
data = []
with open("comma_delimited_stock_prices.csv", "rb") as f:
reader = csv.reader(f)
for line in parse_rows_with(reader,
[dateutil.parser.parse, None, float]):
if any(x is None for x in line):
pass
else:
data.append(line)
def matrix_entry(i, j):
return correlation(get_column(data, i), get_column(data, j))
import statistics as stat
import csv
def get_data(filename):
x = []
y = []
with open(filename, 'rb') as csvfile:
reader = csv.reader(csvfile)
reader.next()
for row in reader:
x.append(float(row[1]))
y.append(float(row[2]))
return x,y
x,y = get_data('../../data/football.csv')
print stat.correlation(x,y,"population")
def least_squares_fit(x,y):
beta = correlation(x,y) * standard_deviation(y) / standard_deviation(x)
alpha = mean(y) - beta * mean(x)
return alpha, beta
def least_squares_fit(x, y):
"""given training values for x and y
find the least-squares values of alpha and beta"""
beta = correlation(x, y) * standard_deviation(y) / standard_deviation(x)
alpha = mean(y) - beta * mean(x)
return alpha, beta
#Cumulative averages
X1_cummean = cumsum( X1 ) / ( 1 + arange( len( X1 )))
X2_cummean = cumsum( X2 ) / ( 1 + arange( len( X1 )))
pylab.figure( 2 )
pylab.plot( X1_cummean,"b" )
pylab.title("Empirical mean of X_1")
pylab.figure( 3 )
pylab.plot( X2_cummean,"r" )
pylab.title("Empirical mean of X_2")
pylab.show()
#Autocorrelation
X1_sd = sqrt( var( X1 ) )
X2_sd = sqrt( var( X2 ) )
X1_autocorr = statistics.correlation( X1[1: ], X1[:-1])
X2_autocorr = statistics.correlation( X2[1: ], X2[:-1])
print "The autocorrelation of X_1 is", X1_autocorr
print "The autocorrelation of X_2 is", X2_autocorr
#Effective sample size
X1_ess = n * ( 1 - X1_autocorr ) / ( 1 + X1_autocorr )
X2_ess = n * ( 1 - X2_autocorr ) / ( 1 + X2_autocorr )
print "The effective sample size of X_1 is", X1_ess
print "The effective sample size of X_2 is", X2_ess
#Task 4: Repeat with sigma_prop = 0.1, sigma_prop = 10
#Task 5: Repeat with sigma = array([[4,2.8],[2.8,4]])
prices = []
temps = []
produced_or_not = []
for state in states:
for pdata, tdata in zip(apples_info[state].values(), state_temperatures[state].values()):
for price, temp in zip(pdata, tdata):
if price > 0:
prices.append(price)
temps.append(temp)
plt.scatter(temp, price, c='r')
produced_or_not.append((temp,1))
else:
produced_or_not.append((temp,0))
result = stats.linregress(prices, temps)
correlation = st.correlation(prices, temps)
temps2, produced = zip(*produced_or_not)
correlation2 = st.correlation(temps2, produced)
print "Correlation: ", correlation
print result
print "SD prices:", np.std(prices)
print "SD temps:", np.std(temps)
print "Correlation 2:", correlation2
# print temps
plt.title("Effects of temperature on apple production")
# plt.xlabel("Price in pounds")
# plt.ylabel("Temperature")
plt.xlabel("Temperature")
plt.ylabel("Price in Pounds")
plt.show()
def main():
## dictionary of apo and holo structures (from what script???)
d_apo2holo = {
## conformational selection
## RNase A, 1kf3 high resolution
## '1kf3': {'holo': '1rpg','ligand':'CPA',},
'1kf5': {
'holo': '1eow','ligand':'U2G',
'site':[
11,43,44,
## 119,120,121,122, ## terminal flexible residues...
],
'title':'Ribonuclease (RNase) A',
},
## CypA, highest resolution room
## '3k0n': {'holo': '1cwa','ligand':['DAL','MLE','MVA','BMT','ABA','SAR',],'site':[18-1,54-1,59-1,62-1,71-1,100-1,101-1,102-1,110-1,112-1,120-1,121-1,125-1,163-1,],'title':'Peptidyl-prolyl isomerase A (CypA)',},
'1w8v': {'holo': '1w8m','ligand':['E1P',],'site':[54,62,100,101,112,125,],'title':'Peptidyl-prolyl isomerase A (CypA)',},
## DHFR
'1ra9': {'holo': '1ra2','ligand':'FOL','site':[4,5,6,26,27,30,31,56,93,112,],'title':'Dihydrofolate reductase (DHFR)',},
## AdK
'2rh5': {'holo': '2rgx','ligand':'AP5','coords_apo':[0,202],'coords_holo':[0,202],'site':[8,9,10,11,12,13,14,30,31,34,57,58,63,81,84,88,119,120,123,134,137,149,160,188,189,190,],'title':'Adenylate kinase (AdK)',},
## PKA
'3iia': {'holo': '3pna', 'ligand':'CMP', 'coords_apo':[4,133],'coords_holo':[0,129],'site':[
182-112, 198-112, 199-112, 200-112, 201-112, 202-112, 209-112, 211-112,
],
'title':'Protein Kinase A (PKA)',
},
## induced fit
## PEPCK
'2qew': {'holo': '3dt4', 'ligand':'OXL', 'coords_apo':[1,620],'coords_holo':[0,619],'site':[240,260,307,401],'title':'PEPCK',},
## beta-lactoglobulin
'3npo': {'holo': '3nq3', 'ligand':'DKA','site':[53,104,106,],'title':'beta-lactoglobulin',},
}
for pdb_apo in d_apo2holo.keys():
pdb_holo = d_apo2holo[pdb_apo]['holo']
## continue ## tmp!!!
print pdb_apo, pdb_holo
##
## parse coordinates
##
d_mmCIF_apo, l_coords_alpha_apo = parse_coords(pdb_apo)
d_mmCIF_holo, l_coords_alpha_holo = parse_coords(pdb_holo)
if 'coords_apo' in d_apo2holo[pdb_apo].keys():
l_coords_alpha_apo = l_coords_alpha_apo[
d_apo2holo[pdb_apo]['coords_apo'][0]:d_apo2holo[pdb_apo]['coords_apo'][1]
]
l_coords_alpha_holo = l_coords_alpha_holo[
d_apo2holo[pdb_apo]['coords_holo'][0]:d_apo2holo[pdb_apo]['coords_holo'][1]
]
else:
## sequential alignment of coordinates
index1_seq_apo = next((i for i,v in enumerate(d_mmCIF_apo['_pdbx_poly_seq_scheme.pdb_mon_id']) if v != '?'))
index1_seq_holo = next((i for i,v in enumerate(d_mmCIF_holo['_pdbx_poly_seq_scheme.pdb_mon_id']) if v != '?'))
## last non-?
index2_seq_apo = len(d_mmCIF_apo['_pdbx_poly_seq_scheme.pdb_mon_id'])-next((i for i,v in enumerate(reversed(d_mmCIF_apo['_pdbx_poly_seq_scheme.pdb_mon_id'])) if v != '?'))
index2_seq_holo = len(d_mmCIF_holo['_pdbx_poly_seq_scheme.pdb_mon_id'])-next((i for i,v in enumerate(reversed(d_mmCIF_holo['_pdbx_poly_seq_scheme.pdb_mon_id'])) if v != '?'))
## first common non-?
index1_coord_apo = max(0,index1_seq_holo-index1_seq_apo)
index1_coord_holo = max(0,index1_seq_apo-index1_seq_holo)
## last common non-?
index2_coord_apo = len(l_coords_alpha_apo)+min(0,index2_seq_holo-index2_seq_apo)
index2_coord_holo = len(l_coords_alpha_holo)+min(0,index2_seq_apo-index2_seq_holo)
l_coords_alpha_apo = l_coords_alpha_apo[index1_coord_apo:index2_coord_apo]
l_coords_alpha_holo = l_coords_alpha_holo[index1_coord_holo:index2_coord_holo]
if pdb_apo == '2qew' and pdb_holo == '3dt4':
## l_coords_alpha_holo = l_coords_alpha_holo[:459]+l_coords_alpha_holo[466:]
l_coords_alpha_holo = l_coords_alpha_holo[:461]+l_coords_alpha_holo[461+7:]
if len(l_coords_alpha_apo) != len(l_coords_alpha_holo):
print pdb_apo, pdb_holo
print len(l_coords_alpha_apo), len(l_coords_alpha_holo)
stop
## if pdb_holo == '1eow':
## print l_coords_alpha_holo[d_apo2holo[pdb_apo]['site'][0]]
## print pdb_holo
## stop
tv1, rm, tv2, l_coords_alpha_apo, l_coords_alpha_holo = get_transformation_matrix(
l_coords_alpha_apo,
l_coords_alpha_holo,
)
vector_apo2holo = get_apo_holo_vector(
d_mmCIF_apo, l_coords_alpha_apo,
d_mmCIF_holo, l_coords_alpha_holo,
tv1, rm, tv2,
)
chain_apo = ''.join(d_mmCIF_apo['_entity_poly.pdbx_strand_id'])
chain_holo = ''.join(d_mmCIF_holo['_entity_poly.pdbx_strand_id'])
if pdb_holo == '1cwa':
ligand_pos_holo = numpy.array([3.307729,36.55456,17.45886])
ligand_pos_apo = numpy.dot(ligand_pos_holo-tv1,rm)+tv2
else:
ligand_pos_apo, ligand_pos_holo, lines_ligand_apo = get_ligand_pos(
d_mmCIF_holo,
tv1, rm, tv2,
d_apo2holo[pdb_apo]['ligand'],
pdb_holo,
)
dist_max = 6
dist_min = 3
## print len(vector_apo2holo), len(l_coords_alpha_apo)
## stop
for pdb, chain, l_coords_alpha, ligand_pos in [
## [pdb_holo,chain_holo,l_coords_alpha_holo,],
[pdb_apo,chain_apo,l_coords_alpha_apo,ligand_pos_apo],
]:
## l_coords_protein_alpha = []
## for i in range(len(l_coords_alpha)):
## l_coords_protein_alpha += [l_coords_alpha[i][0]]
## l_coords_protein_alpha += [l_coords_alpha[i][1]]
## l_coords_protein_alpha += [l_coords_alpha[i][2]]
fn = '/home/tc/UCD/GV_ligand_binding_site_identification/%s_%s_probe.pdb' %(pdb,chain,)
if os.path.isfile(fn):
continue
d = goodvibes_ligand.main(
pdb,chain,
dist_max,dist_min,
v_apoholo=vector_apo2holo,
l_coords_protein_alpha = l_coords_alpha,
## l_coords_probe = [ligand_pos],
)
## d = goodvibes_ligand.main(
## pdb,chain,
## dist_max,dist_min,
## v_apoholo=vector_apo2holo,
## l_coords_protein_alpha = l_coords_alpha,
## l_coords_probe = [ligand_pos],
## )
l_factors = d['l_factors']
## l_factors_perturbed = d['l_factors_probe']
if os.path.isfile(fn):
fd = open(fn,'r')
lines = fd.readlines()
fd.close()
lines += lines_ligand_apo
fd = open(fn+'2','w')
fd.writelines(lines)
fd.close()
continue
eigenvectors = d['eigenvectors']
l_factors_abs = [abs(factor) for factor in l_factors]
mode_max_contribution = l_factors_abs.index(max(l_factors_abs))
print mode_max_contribution
print d['l_overlaps']
v1 = vector_apo2holo
eigenvector = v2 = eigenvectors[mode_max_contribution]
overlap_max = abs(numpy.dot(v1,v2))/math.sqrt(numpy.dot(v1,v1)*numpy.dot(v2,v2))
print 'mode_max_contribution', mode_max_contribution
print 'overlap_max', overlap_max
## write amplitudes
lines = []
l1 = []
l2 = []
for i in range(0,len(eigenvector),3):
amplitude = math.sqrt(eigenvector[i+0]**2+eigenvector[i+1]**2+eigenvector[i+2]**2)
amplitude7 = math.sqrt(eigenvectors[6][i+0]**2+eigenvectors[6][i+1]**2+eigenvectors[6][i+2]**2)
l1 += [amplitude]
l2 += [amplitude7]
if i/3 in d_apo2holo[pdb_apo]['site']:
bool_site = amplitude
else:
bool_site = -1
lines += ['%s %s %s\n' %(amplitude,amplitude7,bool_site,)]
fd = open('amplitudes_%s%s.txt' %(pdb_apo,pdb_holo,),'w')
fd.writelines(lines)
fd.close()
r = statistics.correlation(l1,l2)
xmin = 0
if pdb_holo == '1w8m':
xmin = 2
if pdb_holo == '3dt4':
xmin = 5
if pdb_holo == '1eow':
xmin = 1
lines = [
'set terminal png\n',
'set output "%s%s_amplitudes.png"\n' %(pdb_apo,pdb_holo,),
'set size 1,1\n',
'set xlabel "residue index"\n',
'set ylabel "amplitude (a.u.)\n',
'set title "%s (r = %.2f)"\n' %(d_apo2holo[pdb_apo]['title'],r,),
'set key out\n',
'f(x) = %s\n' %(sum(l1)/len(l1)),
'plot [%s:][0:]"amplitudes_%s%s.txt" u 1 t "mode %i" w l, "amplitudes_%s%s.txt" u 2 t "mode 7" w l, "amplitudes_%s%s.txt" u 3 t "binding site" ps 1 pt 7, f(x) t "average amplitude"\n' %(
## 'plot [%s:][0:]"amplitudes_%s%s.txt" u 1 t "mode %i" w l, "amplitudes_%s%s.txt" u 2 t "mode 7" w l, "amplitudes_%s%s.txt" u 3 t "binding site" ps 1 pt 7\n' %(
xmin,pdb_apo,pdb_holo,mode_max_contribution+1, pdb_apo,pdb_holo, pdb_apo,pdb_holo,
),
]
fd = open('gnuplot.settings','w')
fd.writelines(lines)
fd.close()
os.system('/usr/bin/gnuplot gnuplot.settings')
s = ''
for i in range(len(l_factors)):
s += '%s %s %s\n' %(i+1, l_factors[i],abs(l_factors[i]),)
fd = open('facs_eigvals_%s%s.txt' %(pdb_apo,pdb_holo,),'w')
fd.write(s)
fd.close()
## s = ''
## for i in range(len(l_factors_perturbed)):
## s += '%s %s %s\n' %(i+1, l_factors_perturbed[i],abs(l_factors_perturbed[i]),)
## fd = open('facs_eigvals_%s%s_perturbed.txt' %(pdb_apo,pdb_holo,),'w')
## fd.write(s)
## fd.close()
return
def calculate_averages_and_plot(cwd,):
import statistics
print 'calculate averages and plot'
for topology in ['NEUNEU','NEUCHA','CHANEU','CHACHA',]:
print 'protonation state', topology
fd = open('energies_%s.txt' %(topology),'r')
lines = fd.readlines()
fd.close()
lines2 = []
l_asp52 = []
l_protein = []
l_chloride = []
l_water = []
l_sum = []
l_sum_excl_ions = []
for line in lines:
i = int(line.split()[0])
if i % 1000 == 0:
print 'average', topology, i
## if i < 100:
## continue
l_asp52 += [float(line.split()[1])]
l_protein += [float(line.split()[2])]
l_chloride += [float(line.split()[3])]
l_water += [float(line.split()[4])]
l_sum += [
float(line.split()[1])+
float(line.split()[2])+
float(line.split()[3])+
float(line.split()[4])
]
l_sum_excl_ions += [
float(line.split()[1])+
float(line.split()[2])+
float(line.split()[4])
]
lines2 += [
'%i %f %f %f %f %f %f\n' %(
i, ## 1
sum(l_asp52)/len(l_asp52),
sum(l_protein)/len(l_protein),
sum(l_chloride)/len(l_chloride),
sum(l_water)/len(l_water),
sum(l_sum)/len(l_sum), ## 13
sum(l_sum_excl_ions)/len(l_sum_excl_ions), ## 12
)
]
fd = open('energies_averages_%s.txt' %(topology),'w')
fd.writelines(lines2)
fd.close()
fd = open('energies_averages_%s.txt' %(topology),'r')
lines2 = fd.readlines()
fd.close()
average = float(lines2[-1].split()[5])
print '******** average', average
## calculate rmsd
l_diff = []
for i in range(len(lines)):
Sum = float(line.split()[1])+float(line.split()[2])+float(line.split()[3])+float(line.split()[4])
l_diff += [Sum-average]
rmsd = statistics.do_rmsd(l_diff)
print '******** rmsd', rmsd
if len(l_sum) > 0:
print 'INCLUDING IONS'
print 'correl asp52', statistics.correlation(l_sum,l_asp52)
print 'correl protein', statistics.correlation(l_sum,l_protein)
print 'correl chloride', statistics.correlation(l_sum,l_chloride)
print 'correl water', statistics.correlation(l_sum,l_water)
print 'EXCLUDING IONS'
print 'correl asp52', statistics.correlation(l_sum_excl_ions,l_asp52)
print 'correl protein', statistics.correlation(l_sum_excl_ions,l_protein)
print 'correl chloride', statistics.correlation(l_sum_excl_ions,l_chloride)
print 'correl water', statistics.correlation(l_sum_excl_ions,l_water)
##
## combined plot 3 (4 conformational states x 4 protonation states and their averages)
##
## orange=black, blue=green, yellow=red, grey=purple
## *NEUNEUCHA*NEU = *NEUNEUCHA*CHA (ion,water,protein)
## *CHANEUCHA*NEU = *CHANEUCHA*CHA (ion,water,protein)
## *NEUCHACHA*CHA = *NEUCHACHA*NEU (ion,water)
## *CHACHACHA*NEU = *CHACHACHA*CHA (ion,water)
## overlaps - water, ions, (protein)
## CHACHANEUCHA not overlap when protein
for s_col,title,suffix,y1,y2 in [
['$2+$3+$4+$5','energies of 4 conformational states at 4 different protonation states (all terms)','1all',-700,250,],
['$2+$3+$5','energies of 4 conformational states at 4 different protonation states (excluding ions)','1exclions',-700,250,],
['$3+$4+$5','energies of 4 conformational states at 4 different protonation states (excluding Asp52)','1exclasp52',-700,250,],
['$2','energies of 4 conformational states at 4 different protonation states (Asp52)','2asp52',-700,250,],
['$2','energies of 4 conformational states at 4 different protonation states (Asp52)','2asp52_zoom1',-80,23,],
['$2','energies of 4 conformational states at 4 different protonation states (Asp52)','2asp52_zoom2',23,160,],
['$3','energies of 4 conformational states at 4 different protonation states (protein)','3protein',-700,250,],
['$4','energies of 4 conformational states at 4 different protonation states (ions)','4ions',-700,250,],
['$5','energies of 4 conformational states at 4 different protonation states (water)','5water',-700,250,],
['$5','energies of 4 conformational states at 4 different protonation states (water)','5water_zoom',-80,40,],
]:
print 'combined plot 16 states', suffix
lines = [
'set terminal postscript eps enhanced color "Helvetica" 32\n',
'set size 3,3\n',
'set output "combined_16states.ps"\n',
'set xlabel "t / ps"\n',
'set ylabel "E / kT"\n',
'set title "%s"\n' %(title),
]
## line = 'plot [0:][%s:%s]' %(Min,Max,)
line = 'plot [0:30000][%s:%s]' %(y1,y2,)
## data points
for i_state in range(16):
state = l_states[i_state]
## pt = [6,7,4,5,12,13][i_state % 4]
if i_state < 8:
pt = 7
ps = 1
else:
pt = 5
ps = 1
## data points
line += '"../%s/energies_%s.txt" u 1:(%s) lc rgb "#%6s" ps %i pt %i t "%s", ' %(state[:6],state[-6:],s_col,d_colors[state]['pc'],ps,pt,state,)
## lines
for i_state in range(16):
if i_state < 8:
if i_state in [0,1,4,5,]:
lw = 16
else:
lw = 12
else:
lw = 4
state = l_states[i_state]
## lines (averages)
line += '"../%s/energies_averages_%s.txt" u 1:(%s) w l lt 1 lc rgb "#%6s" lw %i t "%s", ' %(state[:6],state[-6:],s_col,d_colors[state]['lc'],lw,state,)
line = line[:-2]+'\n'
lines += [line]
fd = open('gnu.set','w')
fd.writelines(lines)
fd.close()
os.system('gnuplot gnu.set')
os.system('convert combined_16states.ps combined_16states_%s.png' %(suffix))
##
## combined plot 2 (2 states with individual terms and their averages)
##
for combination in [['CHACHA','CHANEU',],['NEUCHA','NEUNEU',],]:
print 'combined plot', combination
lines = [
'set terminal postscript eps enhanced color "Helvetica" 32\n',
'set size 3,3\n',
'set output "combined.ps"\n',
'set xlabel "t / ps"\n',
'set ylabel "E / kT"\n',
'set title "%s"\n' %('%s v %s' %(combination[0],combination[1],)),
]
line = 'plot [0:][-500:100]'
## data points
line += '"../%s/energies_%s.txt" u 1:%s lc 3 t "%s protein", ' %(combination[0],combination[0],'($3)',combination[0],)
line += '"../%s/energies_%s.txt" u 1:%s lc 4 t "%s protein", ' %(combination[1],combination[1],'($3)',combination[1],)
line += '"../%s/energies_%s.txt" u 1:%s lc 5 t "%s water", ' %(combination[0],combination[0],'($5)',combination[0],)
line += '"../%s/energies_%s.txt" u 1:%s lc 6 t "%s water", ' %(combination[1],combination[1],'($5)',combination[1],)
line += '"../%s/energies_%s.txt" u 1:%s lc 1 t "%s Asp52", ' %(combination[0],combination[0],'($2)',combination[0],)
line += '"../%s/energies_%s.txt" u 1:%s lc 2 t "%s Asp52", ' %(combination[1],combination[1],'($2)',combination[1],)
line += '"../%s/energies_averages_%s.txt" u 1:%s w l lt 1 lc 3 lw 16 t "%s protein average", ' %(combination[0],combination[0],'($3)',combination[0],)
line += '"../%s/energies_averages_%s.txt" u 1:%s w l lt 1 lc 4 lw 16 t "%s protein average", ' %(combination[1],combination[1],'($3)',combination[1],)
line += '"../%s/energies_averages_%s.txt" u 1:%s w l lt 1 lc 5 lw 16 t "%s water average", ' %(combination[0],combination[0],'($5)',combination[0],)
line += '"../%s/energies_averages_%s.txt" u 1:%s w l lt 1 lc 6 lw 16 t "%s water average", ' %(combination[1],combination[1],'($5)',combination[1],)
line += '"../%s/energies_averages_%s.txt" u 1:%s w l lt 1 lc 1 lw 16 t "%s Asp52 average", ' %(combination[0],combination[0],'($2)',combination[0],)
line += '"../%s/energies_averages_%s.txt" u 1:%s w l lt 1 lc 2 lw 16 t "%s Asp52 average", ' %(combination[1],combination[1],'($2)',combination[1],)
## line += '"../NEUCHA/energies_NEUCHA.txt" u 1:%s lc 7 t "NEUCHA Asp52", ' %('($2)',)
## line += '"../NEUNEU/energies_NEUNEU.txt" u 1:%s lc 8 t "NEUNEU Asp52", ' %('($2)',)
## line += '"../NEUCHA/energies_NEUCHA.txt" u 1:%s lc 9 t "NEUCHA protein", ' %('($3)',)
## line += '"../NEUNEU/energies_NEUNEU.txt" u 1:%s lc 10 t "NEUNEU protein", ' %('($3)',)
line = line[:-2]+'\n'
lines += [line]
fd = open('gnu.set','w')
fd.writelines(lines)
fd.close()
os.system('gnuplot gnu.set')
os.system('convert combined.ps combined_%s_v_%s.png' %(combination[0],combination[1],))
return
def least_squares_fit(x, y):
"""numerical 'perfect' determination of alpha, beta for linear regression"""
beta = correlation(x, y) * standard_deviation(y) / standard_deviation(x)
alpha = mean(y) - beta * mean(x)
return alpha, beta
columns = fields[0]
# 列名毎のリストにする
data = map(list, zip(*fields[1:]))
# 列名毎にベクトルを辞書にまとめる
return dict(zip(columns[1:], data[1:]))
if __name__ == "__main__":
# Shift-JIS, tsvのみ対応
parser = argparse.ArgumentParser()
parser.add_argument('file', metavar='FILE', nargs=2, help=u'tab split file. need all columns.')
parser.add_argument('-e', '--eval', action="store_true", help=u'correlation value to evaluation text.')
parser.add_argument('-d', '--delimiter', metavar='DELIMITER', default='\t', help=u'output delimiter.')
opt = parser.parse_args()
# ファイルから読み込み
data_set1 = dataset(read_data(opt.file[0].decode(encoding_in())))
data_set2 = dataset(read_data(opt.file[1].decode(encoding_in())))
keys1 = data_set1.keys()
keys2 = data_set2.keys()
print opt.delimiter.join(['-'] + keys2)
for y in keys1:
if opt.eval:
# 可視化
records = [y] + ['-' if x == y else eval_corr(data_set1[y], data_set2[x]) for x in keys2]
else:
# 相関係数
records = [y] + ['1' if x == y else str(statistics.correlation(data_set1[y], data_set2[x])) for x in keys2]
print opt.delimiter.join(records)
pylab.figure(1)
pylab.plot(X2, 'r')
pylab.title("Sample path of X_2")
# Cumulative averages
X1_cummean = cumsum(X1) / (1 + arange(len(X1)))
X2_cummean = cumsum(X2) / (1 + arange(len(X1)))
pylab.figure(2)
pylab.plot(X1_cummean, "b")
pylab.title("Empirical mean of X_1")
pylab.figure(3)
pylab.plot(X2_cummean, "r")
pylab.title("Empirical mean of X_2")
pylab.show()
# Autocorrelation
X1_sd = sqrt(var(X1))
X2_sd = sqrt(var(X2))
X1_autocorr = statistics.correlation(X1[1: ], X1[:-1])
X2_autocorr = statistics.correlation(X2[1: ], X2[:-1])
print "The autocorrelation of X1 is", X1_autocorr
print "The autocorrelation of X2 is", X2_autocorr
# Effective Sample size
X1_ess = n * (1 - X1_autocorr) / (1 + X1_autocorr)
X2_ess = n * (1 - X2_autocorr) / (1 + X2_autocorr)
print "The effective sample size of X_1 is", X1_ess
print "The effective sample size of X_2 is", X2_ess
for _ in range(num_components):
component = first_principal_component(X)
components.append(component)
X = remove_projection(X, component)
return components
def transform_vector(v, components):
return [dot(v, w) for w in components]
def transform(X, components):
return [transform_vector(x_i, components) for x_i in X]
if __name__ == "__main__":
print("correlation(xs, ys1)", correlation(xs, ys1))
print("correlation(xs, ys2)", correlation(xs, ys2))
# safe parsing
data = []
with open("comma_delimited_stock_prices.csv", "r", encoding='utf8', newline='') as f:
reader = csv.reader(f)
for line in parse_rows_with(reader, [dateutil.parser.parse, None, float]):
data.append(line)
for row in data:
if any(x is None for x in row):
print(row)
ys2 = [-x + random_normal() / 2 for x in xs]
plt.scatter(xs, ys1, marker='.', color='black', label='ys1')
plt.scatter(xs, ys2, marker='.', color='gray', label='ys2')
plt.xlabel('xs')
plt.ylabel('ys')
plt.legend(loc=9)
plt.title("Very Different Joint Distributions")
# plt.show()
plt.savefig('im/working_scatter.png')
plt.gca().clear()
from statistics import correlation
assert 0.89 < correlation(xs, ys1) < 0.91
assert -0.91 < correlation(xs, ys2) < -0.89
from src.scratch_dir import Matrix, Vector, make_matrix
def correlation_matrix(data: List[Vector]) -> Matrix:
"""
Returns the len(data) x len(data) matrix whose (i, j)-th entry
is the correlation between data[i] and data[j]
"""
def correlation_ij(i: int, j: int) -> float:
return correlation(data[i], data[j])
return make_matrix(len(data), len(data), correlation_ij)
def main(
self,l_wts,d_pred,l_xtics,
):
import os, sys
sys.path.append('/home/people/tc/svn/tc_sandbox/misc/')
import gnuplot, statistics
## parse experimental data
d_exp = self.dic2csv(l_xtics)
## get cwd
dir_main = os.getcwd()
l_r = []
for pdb in l_wts:
print pdb, l_wts.index(pdb)
if not os.path.isdir('%s/%s' %(dir_main,pdb)):
os.mkdir('%s/%s' %(dir_main,pdb))
os.chdir('%s/%s' %(dir_main,pdb))
self.pre_whatif(pdb)
if pdb in ['2vb1','1vdp',]:
os.system('cp %s_monomer.pdb %s_protonated.pdb' %(pdb,pdb))
## else:
## self.whatif(pdb)
## self.calculate_chemical_shifts(pdb)
## parse computational predictions
d_pred = self.parse_chemical_shifts(pdb,d_pred)
## calculate correlation coefficients
l_exp = []
l_pred = []
for titgrp in d_exp.keys():
res_number = int(titgrp[1:])
res_symbol = titgrp[0]
res_name = self.d_ressymbol2resname[res_symbol]
for nucleus in d_exp[titgrp].keys():
cs_exp = d_exp[titgrp][nucleus]
l_exp += [cs_exp]
index = nucleus.index('N-HN')
cs_pred = d_pred['%s%i' %(res_name,res_number)][nucleus[:index]][-1]
l_pred += [cs_pred]
r = statistics.correlation(l_exp,l_pred)
l_r += [r]
## print titgrp,r
## print sum(l_r)/len(l_r), min(l_r), max(l_r)
## change from local dir to main dir
os.chdir(dir_main)
## plots
for titgrp1 in d_exp.keys()+['E35']:
res_number = int(titgrp1[1:])
res_symbol = titgrp1[0]
res_name = self.d_ressymbol2resname[res_symbol]
titgrp3 = '%s%i' %(res_name,res_number)
prefix = 'delta_cs_%s' %(titgrp3)
ylabel = '{/Symbol D}{/Symbol w}_H'
title = titgrp3
gnuplot.histogram(
d_pred[titgrp3],prefix,l_xtics,
ylabel=ylabel,title=title,
## l_plotdatafiles=['E34.txt'],
)
return
def main():
# I don't know why this is necessary
plt.gca().clear()
plt.close()
import random
from probability import inverse_normal_cdf
random.seed(0)
# uniform between -100 and 100
uniform = [200 * random.random() - 100 for _ in range(10000)]
# normal distribution with mean 0, standard deviation 57
normal = [57 * inverse_normal_cdf(random.random()) for _ in range(10000)]
plot_histogram(uniform, 10, "Uniform Histogram")
plt.savefig('im/working_histogram_uniform.png')
plt.gca().clear()
plt.close()
plot_histogram(normal, 10, "Normal Histogram")
plt.savefig('im/working_histogram_normal.png')
plt.gca().clear()
from statistics import correlation
print(correlation(xs, ys1)) # about 0.9
print(correlation(xs, ys2)) # about -0.9
from typing import List
# Just some random data to show off correlation scatterplots
num_points = 100
def random_row() -> List[float]:
row = [0.0, 0, 0, 0]
row[0] = random_normal()
row[1] = -5 * row[0] + random_normal()
row[2] = row[0] + row[1] + 5 * random_normal()
row[3] = 6 if row[2] > -2 else 0
return row
random.seed(0)
# each row has 4 points, but really we want the columns
corr_rows = [random_row() for _ in range(num_points)]
corr_data = [list(col) for col in zip(*corr_rows)]
# corr_data is a list of four 100-d vectors
num_vectors = len(corr_data)
fig, ax = plt.subplots(num_vectors, num_vectors)
for i in range(num_vectors):
for j in range(num_vectors):
# Scatter column_j on the x-axis vs column_i on the y-axis,
if i != j:
ax[i][j].scatter(corr_data[j], corr_data[i])
# unless i == j, in which case show the series name.
else:
ax[i][j].annotate("series " + str(i), (0.5, 0.5),
xycoords='axes fraction',
ha="center",
va="center")
# Then hide axis labels except left and bottom charts
if i < num_vectors - 1: ax[i][j].xaxis.set_visible(False)
if j > 0: ax[i][j].yaxis.set_visible(False)
# Fix the bottom right and top left axis labels, which are wrong because
# their charts only have text in them
ax[-1][-1].set_xlim(ax[0][-1].get_xlim())
ax[0][0].set_ylim(ax[0][1].get_ylim())
# plt.show()
plt.savefig('im/working_scatterplot_matrix.png')
plt.gca().clear()
plt.close()
plt.clf()
import csv
data: List[StockPrice] = []
with open("comma_delimited_stock_prices.csv") as f:
reader = csv.reader(f)
for row in reader:
maybe_stock = try_parse_row(row)
if maybe_stock is None:
print(f"skipping invalid row: {row}")
else:
data.append(maybe_stock)
from typing import List
def primes_up_to(n: int) -> List[int]:
primes = [2]
with tqdm.trange(3, n) as t:
for i in t:
# i is prime if no smaller prime divides it.
i_is_prime = not any(i % p == 0 for p in primes)
if i_is_prime:
primes.append(i)
t.set_description(f"{len(primes)} primes")
return primes
my_primes = primes_up_to(100_000)
de_meaned = de_mean(pca_data)
fpc = first_principal_component(de_meaned)
assert 0.923 < fpc[0] < 0.925
assert 0.382 < fpc[1] < 0.384
def plot(d_mmCIF_main,d_rmsds,):
l_pdbs = d_rmsds.keys()
l_pdbs.sort()
l_temperature = []
l_ph = []
l_resolution = []
d_spacegroup = {}
d_starting_model = {}
l_correl_T = [[],[],]
l_correl_pH = [[],[],]
l_correl_resol_max = [[],[],]
d_histo_pH = {}
d_histo_T = {}
d_histo_resol = {}
for i1 in range(len(l_pdbs)-1):
pdb1 = l_pdbs[i1]
spacegroup1 = core.parse_mmCIF_item(d_mmCIF_main[pdb1[:4]],'_symmetry.space_group_name_H-M',)
T1 = core.parse_mmCIF_item(d_mmCIF_main[pdb1[:4]],'_diffrn.ambient_temp',)
pH1 = core.parse_mmCIF_item(d_mmCIF_main[pdb1[:4]],'_exptl_crystal_grow.pH',)
starting_model1 = core.parse_mmCIF_item(d_mmCIF_main[pdb1[:4]],'_refine.pdbx_starting_model',)
resolution1 = core.parse_mmCIF_item(d_mmCIF_main[pdb1[:4]],'_refine.ls_d_res_high',)
for i2 in range(i1+1,len(l_pdbs)):
pdb2 = l_pdbs[i2]
spacegroup2 = core.parse_mmCIF_item(d_mmCIF_main[pdb2[:4]],'_symmetry.space_group_name_H-M',)
T2 = core.parse_mmCIF_item(d_mmCIF_main[pdb2[:4]],'_diffrn.ambient_temp',)
pH2 = core.parse_mmCIF_item(d_mmCIF_main[pdb2[:4]],'_exptl_crystal_grow.pH',)
starting_model2 = core.parse_mmCIF_item(d_mmCIF_main[pdb2[:4]],'_refine.pdbx_starting_model',)
resolution2 = core.parse_mmCIF_item(d_mmCIF_main[pdb2[:4]],'_refine.ls_d_res_high',)
rmsd = d_rmsds[pdb1][pdb2]
if rmsd > 1:
print pdb1, pdb2, rmsd
if T1 and T2:
T_diff = abs(float(T2)-float(T1))
l_temperature += ['%s %s\n' %(T_diff,rmsd),]
l_correl_T[0] += [T_diff]
l_correl_T[1] += [rmsd]
print T_diff, 10*round(T_diff/10.,0)
if not 10*round(T_diff/10.,0) in d_histo_T.keys():
d_histo_T[10*round(T_diff/10.,0)] = 0
d_histo_T[10*round(T_diff/10.,0)] += 1
if pH1 and pH2:
pH_diff = abs(float(pH2)-float(pH1))
l_ph += ['%s %s\n' %(pH_diff,rmsd),]
l_correl_pH[0] += [pH_diff]
l_correl_pH[1] += [rmsd]
if not pH_diff in d_histo_pH.keys():
d_histo_pH[pH_diff] = 0
d_histo_pH[pH_diff] += 1
resolution_max = max(resolution1,resolution2,)
l_resolution += ['%s %s\n' %(resolution_max,rmsd),]
if resolution_max != 'N/A':
l_correl_resol_max[0] += [float(resolution_max)]
l_correl_resol_max[1] += [rmsd]
if not round(float(resolution_max),0) in d_histo_resol.keys():
d_histo_resol[round(float(resolution_max),0)] = 0
d_histo_resol[round(float(resolution_max),0)] += 1
d_spacegroup = append_to_dictionary(d_spacegroup,spacegroup1,spacegroup2,rmsd,)
d_starting_model = append_to_dictionary(d_starting_model,starting_model1,starting_model2,rmsd,)
r1 = statistics.correlation(l_correl_T[0],l_correl_T[1],)
r2 = statistics.correlation(l_correl_pH[0],l_correl_pH[1],)
r3 = statistics.correlation(l_correl_resol_max[0],l_correl_resol_max[1],)
##
## plot histograms
##
for prefix,d in [
['deltapH',d_histo_pH,],
['deltaT',d_histo_T,],
['maxresolution',d_histo_resol,],
]:
l = []
l_diffs = d.keys()
l_diffs.sort()
for diff in l_diffs:
l += ['%s %s\n' %(diff,d[diff],)]
fd = open('histo_%s.txt' %(prefix),'w')
fd.writelines(l)
fd.close()
l = [
'set terminal postscript eps enhanced color "Helvetica"\n',
'set output "gnuplot.ps"\n',
'set size 3,3\n',
'set style data histogram\n',
'set xtics rotate\n',
'set xlabel "%s\n' %(prefix),
'set ylabel "count\n',
'plot "histo_%s.txt" u 2:xtic(1) t ""\n' %(prefix)
]
fd = open('tmp.txt','w')
fd.writelines(l)
fd.close()
os.system('gnuplot tmp.txt')
os.system('convert gnuplot.ps histo_%s.png' %(prefix))
##
## plot rmsd as a function of each property (2d)
##
for prefix,data,xlabel in [
['pH',l_ph,'pH diff',],
['Temperature',l_temperature,'T diff',],
['resolution',l_resolution,'maximum resolution',],
]:
prefix += method
fd = open('%s.gnuplotdata' %(prefix),'w')
fd.writelines(data)
fd.close()
gnuplot.scatter_plot_2d(
prefix,xlabel=xlabel,ylabel='RMSD %s' %(method,),
## averages=True,
regression=True,
)
##
## plot rmsd as a function of each property (contour)
##
for d,prefix in [
[d_spacegroup,'spacegroup',],
[d_starting_model,'startingmodel',],
]:
d_tics = {}
l_tics = d.keys()
l_tics.sort()
for i in range(len(l_tics)):
d_tics[l_tics[i]] = i+.5
z1 = 9
z2 = 0
l_data = []
for x in range(len(l_tics)):
k1 = l_tics[x]
for y in range(len(l_tics)):
k2 = l_tics[y]
if not k2 in d[k1].keys():
average = 9
else:
l_rmsds = d[k1][k2]
average = sum(l_rmsds)/len(l_rmsds)
if average < z1:
z1 = average
if average > z2:
z2 = average
l_data += ['%s %s %s\n' %(x,y,average,)]
l_data += ['%s %s %s\n' %(x,y+1,1,)]
l_data += ['\n']
for y in range(len(l_tics)):
l_data += ['%s %s %s\n' %(x+1,y,1,)]
l_data += ['%s %s %s\n' %(x+1,y+1,1,)]
l_data += ['\n']
gnuplot.contour_plot(
prefix,l_data,
title='%s %s' %(prefix,method,),zlabel='RMSD %s' %(method),
d_xtics = d_tics, d_ytics = d_tics,
palette = '0 1 0 0, 0.9999 0 0 1, 0.9999 1 1 1, 1 1 1 1',
z1 = z1, z2 = z2+0.1,
bool_remove = False,
)
os.system('convert %s.ps %s_spacegroup%s_mutations%s_atoms%s.png' %(prefix,prefix,spacegroup.replace(' ',''),n_mutations_max,method,))
## os.remove('%s.ps' %(prefix,))
print d_spacegroup
print d_starting_model
print r1
print r2
print r3
return
def correlation_ij(i: int, j: int) -> float:
return correlation(data[i], data[j])
def main():
#This will get the total count of crime for each month
#count of Crimes for Louisiana
l1 = total(year1)
l2 = total(year2)
l3 = total(year3)
l4 = total(year4)
#count of Crimes for Chicago
c1 = total(chicago_year1)
c2 = total(chicago_year2)
c3 = total(chicago_year3)
c4 = total(chicago_year4)
chicago_1 = values(c1)
chicago_2 = values(c2)
chicago_3 = values(c3)
chicago_4 = values(c4)
print 'Chicago crime Per month'
print chicago_1
print chicago_2
print chicago_3
print chicago_4
print
newarr1 = map(add, chicago_1, chicago_2)
newarr2 = map(add, chicago_3, chicago_4)
newarr3 = map(add, newarr1, newarr2)
print 'Sum crimes per month for all four years in Chicago'
print newarr3
print
new_chicago_avg = []
for i in newarr3:
new_chicago_avg.append(i/4)
print 'Average crime per month for all four years in Chicago'
print new_chicago_avg
print
#Values of crimes for each month of Louisiana
louisiana_1 = values(l1)
louisiana_2 = values(l2)
louisiana_3 = values(l3)
louisiana_4 = values(l4)
print 'Louisiana crime Per month'
print louisiana_1
print louisiana_2
print louisiana_3
print louisiana_4
print
newarr4 = map(add, louisiana_1, louisiana_2)
newarr5 = map(add, louisiana_3, louisiana_4)
newarr6 = map(add, newarr4, newarr5)
print 'Sum crimes per month for all four years in Louisiana'
print newarr6
print
new_louisiana_avg = []
for i in newarr6:
new_louisiana_avg.append(i/4)
print 'Average crime per month for all four years in Louisiana'
print new_louisiana_avg
print
weather_l_1 = [46, 46, 42, 59, 66, 69, 73, 73, 73, 56, 47, 48]
weather_l_2 = [32, 44, 46, 57, 62, 72, 71, 72, 72, 61, 46, 43]
weather_l_3 = [37, 38, 55, 56, 61, 71, 70, 72, 72, 58, 42, 48]
weather_l_4 = [39, 41, 55, 63, 67, 71, 73, 70, 70, 58, 55, 53]
suml = map(add, weather_l_1, weather_l_2)
suml1 = map(add, weather_l_3, weather_l_4)
total_l = map(add, suml, suml1)
louisiana_weather_total = []
for i in total_l:
louisiana_weather_total.append(i/4)
print 'Average weather from 2012 - 2015 for Louisiana'
print louisiana_weather_total
print
weather_c_1 = [18, 19, 22, 35, 47, 53, 64, 58, 58, 40, 29, 29]
weather_c_2 = [10, 9, 21, 33, 47, 55, 60, 59, 59, 43, 28, 18]
weather_c_3 = [17, 8, 24, 35, 48, 59, 58, 64, 64, 43, 25, 26]
weather_c_4 = [17, 20, 33, 34, 50, 59, 60, 59, 59, 42, 35, 33]
sum2 = map(add, weather_c_1, weather_c_2)
sum3 = map(add, weather_c_3, weather_c_4)
total_c = map(add, sum2, sum3)
chicago_weather_total = []
for i in total_c:
chicago_weather_total.append(i/4)
print 'Average weather from 2012 - 2015 for Chicago'
print chicago_weather_total
print
m = range(0,12)
print 'Correlation between between all the years for Chicago and Louisiana'
lou_chi_2012_2015 = statistics.correlation(new_chicago_avg, new_louisiana_avg)
print lou_chi_2012_2015
print
print 'Correlation between the total crime of Louisiana and the Weather for the same period of time'
louisiana_weather_correlation = statistics.correlation(new_louisiana_avg, louisiana_weather_total)
print louisiana_weather_correlation
print
print 'Correlation between the total crime of Chicago and the Weather for the same period of time'
chicago_weather_correlation = statistics.correlation(new_chicago_avg, chicago_weather_total)
print chicago_weather_correlation
plt.plot(m, new_louisiana_avg, marker = 'o',color='purple', label="Louisiana 2012-2015")
plt.plot(m, new_chicago_avg, marker= 'o', color='green', label="Chicago 2012-2015")
plt.title("Osnaldy Vasquez\nCrime Correlation between Chicago and Louisiana for 2012 - 2015\nCorrelation = 0.706490238246", fontsize= 'medium')
plt.xticks(np.arange(12), ('Jan', 'Feb', 'Mar', 'Apr', 'May', 'Jun', 'Jul', 'Aug', 'Sep', 'Oct', 'Nov',' Dec'))
plt.xlabel("Months")
plt.ylabel('Crimes')
plt.legend(loc = 4,fontsize = 'x-small')
plt.show()
#
plt.plot(m, louisiana_1, marker = 'o',color='red', label="Louisiana 2012")
plt.plot(m, louisiana_2, marker = 'o',color='purple', label="Louisiana 2013")
plt.plot(m, louisiana_3, marker = 'o',color='pink', label="Louisiana 2014")
plt.plot(m, louisiana_4, marker= 'o', color='green', label="Louisiana 2015")
plt.title("Osnaldy Vasquez\nCrime for Louisiana 2012 - 2015")
plt.xticks(np.arange(12), ('Jan', 'Feb', 'Mar', 'Apr', 'May', 'Jun', 'Jul', 'Aug', 'Sep', 'Oct', 'Nov',' Dec'))
plt.xlabel("Months")
plt.ylabel('Crimes')
plt.legend(loc = 4,fontsize = 'x-small')
plt.show()
#
plt.plot(m, chicago_1, marker = 'o',color='red', label="Chicago 2012")
plt.plot(m, chicago_2, marker = 'o',color='purple', label="Chicago 2013")
plt.plot(m, chicago_3, marker = 'o',color='pink', label="Chicago 2014")
plt.plot(m, chicago_4, marker= 'o', color='green', label="Chicago 2015")
plt.title("Osnaldy Vasquez\nCrime for Chicago 2012 - 2015")
plt.xticks(np.arange(12), ('Jan', 'Feb', 'Mar', 'Apr', 'May', 'Jun', 'Jul', 'Aug', 'Sep', 'Oct', 'Nov',' Dec'))
plt.xlabel("Months")
plt.ylabel('Crimes')
plt.legend(loc = 4,fontsize = 'x-small')
plt.show()
plt.plot(m, new_louisiana_avg, marker = 'o',color='blue', label="Crime 2012-2015")
plt.plot(m, louisiana_weather_total, marker= 'o', color='red', label=" Weather 2012-2015")
plt.title("Osnaldy Vasquez\nCorrelation between the weather and the crime for Louisiana\nCorrelation = 0.696352921783", fontsize= 'medium')
plt.xticks(np.arange(12), ('Jan', 'Feb', 'Mar', 'Apr', 'May', 'Jun', 'Jul', 'Aug', 'Sep', 'Oct', 'Nov',' Dec'))
plt.xlabel("Months")
plt.ylabel('Crimes')
plt.legend(loc = 2,fontsize = 'x-small')
plt.show()
plt.plot(m, new_chicago_avg, marker = 'o',color='green', label="Crime 2012-2015")
plt.plot(m, chicago_weather_total, marker= 'o', color='pink', label=" Weather 2012-2015")
plt.title("Osnaldy Vasquez\nCorrelation between the weather and the crime for Chicago\nCorrelation = 0.647656528", fontsize= 'medium')
plt.xticks(np.arange(12), ('Jan', 'Feb', 'Mar', 'Apr', 'May', 'Jun', 'Jul', 'Aug', 'Sep', 'Oct', 'Nov',' Dec'))
plt.xlabel("Months")
plt.ylabel('Crimes')
plt.legend(loc = 2,fontsize = 'x-small')
plt.show()
for _ in range(num_components):
component = first_principal_component(X)
components.append(component)
X = remove_projection(X, component)
return components
def transform_vector(v, components):
return [dot(v, w) for w in components]
def transform(X, components):
return [transform_vector(x_i, components) for x_i in X]
if __name__ == "__main__":
print "correlation(xs, ys1)", correlation(xs, ys1)
print "correlation(xs, ys2)", correlation(xs, ys2)
# safe parsing
data = []
with open("comma_delimited_stock_prices.csv", "rb") as f:
reader = csv.reader(f)
for line in parse_rows_with(reader, [dateutil.parser.parse, None, float]):
data.append(line)
for row in data:
if any(x is None for x in row):
print row
def eval_corr(v1, v2):
return statistics.eval_correlation(statistics.correlation(v1, v2)).encode(encoding_out())
def columns_correlation(matrix, i, j):
return correlation(get_column(matrix, i), get_column(matrix, j))
def matrix_entry(i, j):
return correlation(get_column(data, i), get_column(data, j))
def matrix_entry(i, j):
return ind.correlation(mat.get_collumn(data, i),
mat.get_collumn(data, j))
def least_squares_fit(x: Vector, y: Vector) -> Tuple[float, float]:
beta = correlation(x, y) * standart_deviation(y) / standart_deviation(x)
alpha = mean(y) - beta * mean(x)
return alpha, beta
# two dimensions
xs = [random_normal() for _ in range(1000)]
ys1 = [x + random_normal() / 2 for x in xs]
ys2 = [-x + random_normal() / 2 for x in xs]
plot_histogram(ys1, 0.5, "ys1")
plot_histogram(ys2, 0.5, "ys2")
plt.scatter(xs, ys1, marker='.', color='black', label='ys1')
plt.scatter(xs, ys2, marker='.', color='red', label='ys2')
plt.legend(loc=9)
plt.title("Very different joint distributions")
plt.show()
print correlation(xs, ys1), correlation(xs, ys2)
# scatterplot matrix
# prepare data
def make_row():
v0 = random_normal()
v1 = -5 * v0 + random_normal() # negatively correlated to v0
v2 = v0 + v1 + 5 * random_normal() # positively correlated to both v0 and v1
v3 = 6 if v2 > -2 else 0 # depends exclusively on v2
return [v0, v1, v2, v3]
data = [make_row() for _ in range(100)]
# plot it
_, num_columns = shape(data)
fig, ax = plt.subplots(num_columns, num_columns)
def columns_correlation(matrix, i, j):
return correlation(get_column(matrix, i), get_column(matrix, j))
def calculate_averages_and_plot(cwd, ):
import statistics
print 'calculate averages and plot'
for topology in [
'NEUNEU',
'NEUCHA',
'CHANEU',
'CHACHA',
]:
print 'protonation state', topology
fd = open('energies_%s.txt' % (topology), 'r')
lines = fd.readlines()
fd.close()
lines2 = []
l_asp52 = []
l_protein = []
l_chloride = []
l_water = []
l_sum = []
l_sum_excl_ions = []
for line in lines:
i = int(line.split()[0])
if i % 1000 == 0:
print 'average', topology, i
## if i < 100:
## continue
l_asp52 += [float(line.split()[1])]
l_protein += [float(line.split()[2])]
l_chloride += [float(line.split()[3])]
l_water += [float(line.split()[4])]
l_sum += [
float(line.split()[1]) + float(line.split()[2]) +
float(line.split()[3]) + float(line.split()[4])
]
l_sum_excl_ions += [
float(line.split()[1]) + float(line.split()[2]) +
float(line.split()[4])
]
lines2 += [
'%i %f %f %f %f %f %f\n' % (
i, ## 1
sum(l_asp52) / len(l_asp52),
sum(l_protein) / len(l_protein),
sum(l_chloride) / len(l_chloride),
sum(l_water) / len(l_water),
sum(l_sum) / len(l_sum), ## 13
sum(l_sum_excl_ions) / len(l_sum_excl_ions), ## 12
)
]
fd = open('energies_averages_%s.txt' % (topology), 'w')
fd.writelines(lines2)
fd.close()
fd = open('energies_averages_%s.txt' % (topology), 'r')
lines2 = fd.readlines()
fd.close()
average = float(lines2[-1].split()[5])
print '******** average', average
## calculate rmsd
l_diff = []
for i in range(len(lines)):
Sum = float(line.split()[1]) + float(line.split()[2]) + float(
line.split()[3]) + float(line.split()[4])
l_diff += [Sum - average]
rmsd = statistics.do_rmsd(l_diff)
print '******** rmsd', rmsd
if len(l_sum) > 0:
print 'INCLUDING IONS'
print 'correl asp52', statistics.correlation(l_sum, l_asp52)
print 'correl protein', statistics.correlation(l_sum, l_protein)
print 'correl chloride', statistics.correlation(l_sum, l_chloride)
print 'correl water', statistics.correlation(l_sum, l_water)
print 'EXCLUDING IONS'
print 'correl asp52', statistics.correlation(
l_sum_excl_ions, l_asp52)
print 'correl protein', statistics.correlation(
l_sum_excl_ions, l_protein)
print 'correl chloride', statistics.correlation(
l_sum_excl_ions, l_chloride)
print 'correl water', statistics.correlation(
l_sum_excl_ions, l_water)
##
## combined plot 3 (4 conformational states x 4 protonation states and their averages)
##
## orange=black, blue=green, yellow=red, grey=purple
## *NEUNEUCHA*NEU = *NEUNEUCHA*CHA (ion,water,protein)
## *CHANEUCHA*NEU = *CHANEUCHA*CHA (ion,water,protein)
## *NEUCHACHA*CHA = *NEUCHACHA*NEU (ion,water)
## *CHACHACHA*NEU = *CHACHACHA*CHA (ion,water)
## overlaps - water, ions, (protein)
## CHACHANEUCHA not overlap when protein
for s_col, title, suffix, y1, y2 in [
[
'$2+$3+$4+$5',
'energies of 4 conformational states at 4 different protonation states (all terms)',
'1all',
-700,
250,
],
[
'$2+$3+$5',
'energies of 4 conformational states at 4 different protonation states (excluding ions)',
'1exclions',
-700,
250,
],
[
'$3+$4+$5',
'energies of 4 conformational states at 4 different protonation states (excluding Asp52)',
'1exclasp52',
-700,
250,
],
[
'$2',
'energies of 4 conformational states at 4 different protonation states (Asp52)',
'2asp52',
-700,
250,
],
[
'$2',
'energies of 4 conformational states at 4 different protonation states (Asp52)',
'2asp52_zoom1',
-80,
23,
],
[
'$2',
'energies of 4 conformational states at 4 different protonation states (Asp52)',
'2asp52_zoom2',
23,
160,
],
[
'$3',
'energies of 4 conformational states at 4 different protonation states (protein)',
'3protein',
-700,
250,
],
[
'$4',
'energies of 4 conformational states at 4 different protonation states (ions)',
'4ions',
-700,
250,
],
[
'$5',
'energies of 4 conformational states at 4 different protonation states (water)',
'5water',
-700,
250,
],
[
'$5',
'energies of 4 conformational states at 4 different protonation states (water)',
'5water_zoom',
-80,
40,
],
]:
print 'combined plot 16 states', suffix
lines = [
'set terminal postscript eps enhanced color "Helvetica" 32\n',
'set size 3,3\n',
'set output "combined_16states.ps"\n',
'set xlabel "t / ps"\n',
'set ylabel "E / kT"\n',
'set title "%s"\n' % (title),
]
## line = 'plot [0:][%s:%s]' %(Min,Max,)
line = 'plot [0:30000][%s:%s]' % (
y1,
y2,
)
## data points
for i_state in range(16):
state = l_states[i_state]
## pt = [6,7,4,5,12,13][i_state % 4]
if i_state < 8:
pt = 7
ps = 1
else:
pt = 5
ps = 1
## data points
line += '"../%s/energies_%s.txt" u 1:(%s) lc rgb "#%6s" ps %i pt %i t "%s", ' % (
state[:6],
state[-6:],
s_col,
d_colors[state]['pc'],
ps,
pt,
state,
)
## lines
for i_state in range(16):
if i_state < 8:
if i_state in [
0,
1,
4,
5,
]:
lw = 16
else:
lw = 12
else:
lw = 4
state = l_states[i_state]
## lines (averages)
line += '"../%s/energies_averages_%s.txt" u 1:(%s) w l lt 1 lc rgb "#%6s" lw %i t "%s", ' % (
state[:6],
state[-6:],
s_col,
d_colors[state]['lc'],
lw,
state,
)
line = line[:-2] + '\n'
lines += [line]
fd = open('gnu.set', 'w')
fd.writelines(lines)
fd.close()
os.system('gnuplot gnu.set')
os.system('convert combined_16states.ps combined_16states_%s.png' %
(suffix))
##
## combined plot 2 (2 states with individual terms and their averages)
##
for combination in [
[
'CHACHA',
'CHANEU',
],
[
'NEUCHA',
'NEUNEU',
],
]:
print 'combined plot', combination
lines = [
'set terminal postscript eps enhanced color "Helvetica" 32\n',
'set size 3,3\n',
'set output "combined.ps"\n',
'set xlabel "t / ps"\n',
'set ylabel "E / kT"\n',
'set title "%s"\n' % ('%s v %s' % (
combination[0],
combination[1],
)),
]
line = 'plot [0:][-500:100]'
## data points
line += '"../%s/energies_%s.txt" u 1:%s lc 3 t "%s protein", ' % (
combination[0],
combination[0],
'($3)',
combination[0],
)
line += '"../%s/energies_%s.txt" u 1:%s lc 4 t "%s protein", ' % (
combination[1],
combination[1],
'($3)',
combination[1],
)
line += '"../%s/energies_%s.txt" u 1:%s lc 5 t "%s water", ' % (
combination[0],
combination[0],
'($5)',
combination[0],
)
line += '"../%s/energies_%s.txt" u 1:%s lc 6 t "%s water", ' % (
combination[1],
combination[1],
'($5)',
combination[1],
)
line += '"../%s/energies_%s.txt" u 1:%s lc 1 t "%s Asp52", ' % (
combination[0],
combination[0],
'($2)',
combination[0],
)
line += '"../%s/energies_%s.txt" u 1:%s lc 2 t "%s Asp52", ' % (
combination[1],
combination[1],
'($2)',
combination[1],
)
line += '"../%s/energies_averages_%s.txt" u 1:%s w l lt 1 lc 3 lw 16 t "%s protein average", ' % (
combination[0],
combination[0],
'($3)',
combination[0],
)
line += '"../%s/energies_averages_%s.txt" u 1:%s w l lt 1 lc 4 lw 16 t "%s protein average", ' % (
combination[1],
combination[1],
'($3)',
combination[1],
)
line += '"../%s/energies_averages_%s.txt" u 1:%s w l lt 1 lc 5 lw 16 t "%s water average", ' % (
combination[0],
combination[0],
'($5)',
combination[0],
)
line += '"../%s/energies_averages_%s.txt" u 1:%s w l lt 1 lc 6 lw 16 t "%s water average", ' % (
combination[1],
combination[1],
'($5)',
combination[1],
)
line += '"../%s/energies_averages_%s.txt" u 1:%s w l lt 1 lc 1 lw 16 t "%s Asp52 average", ' % (
combination[0],
combination[0],
'($2)',
combination[0],
)
line += '"../%s/energies_averages_%s.txt" u 1:%s w l lt 1 lc 2 lw 16 t "%s Asp52 average", ' % (
combination[1],
combination[1],
'($2)',
combination[1],
)
## line += '"../NEUCHA/energies_NEUCHA.txt" u 1:%s lc 7 t "NEUCHA Asp52", ' %('($2)',)
## line += '"../NEUNEU/energies_NEUNEU.txt" u 1:%s lc 8 t "NEUNEU Asp52", ' %('($2)',)
## line += '"../NEUCHA/energies_NEUCHA.txt" u 1:%s lc 9 t "NEUCHA protein", ' %('($3)',)
## line += '"../NEUNEU/energies_NEUNEU.txt" u 1:%s lc 10 t "NEUNEU protein", ' %('($3)',)
line = line[:-2] + '\n'
lines += [line]
fd = open('gnu.set', 'w')
fd.writelines(lines)
fd.close()
os.system('gnuplot gnu.set')
os.system('convert combined.ps combined_%s_v_%s.png' % (
combination[0],
combination[1],
))
return
