13726590978

Committed 07 Mar 2025 06:07PM UTC coverage: 1.726%. First build

Build # 13726590978

Build Type

push

github

Committed by

web-flow

Commit Message

Merge pull request #45 from CCPBioSim/39-implement-ci-pipeline-pre-commit-hooks

Implement CI pipeline pre-commit hooks

Run Details

27 of 1135 new or added lines in 23 files covered. (2.38%)

53 of 3071 relevant lines covered (1.73%)

0.05 hits per line

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0.0

/CodeEntropy/poseidon/analysis/EntropyFunctions.py

#!/usr/bin/env python3

# import os
import sys

import numpy as np
from numpy import linalg as la

# from ast import arg


np.set_printoptions(threshold=sys.maxsize)
# from CodeEntropy.ClassCollection import BeadClasses as BC
# from CodeEntropy.ClassCollection import ConformationEntity as CONF
# from CodeEntropy.ClassCollection import ModeClasses
# from CodeEntropy.ClassCollection import CustomDataTypes
# from CodeEntropy.FunctionCollection import CustomFunctions as CF
# from CodeEntropy.FunctionCollection import GeometricFunctions as GF
# from CodeEntropy.FunctionCollection import UnitsAndConversions as UAC
# from CodeEntropy.FunctionCollection import Utils
# from CodeEntropy.IO import Writer
# import multiprocessing as mp
# from functools import partial

# import MDAnalysis as mda
# import matplotlib.pyplot as plt
# import pandas as pd

# def frequencies(lambdas): - to add!!!


def vibrational_entropies(FTmatrix):
    lambdas = la.eig(FTmatrix)
    exponent = 1
    exp_positive = np.power(np.e, exponent)
    exp_negative = np.power(np.e, -exponent)
    print(lambdas)


test_matrix = [
    [7, 0, 1, 1, 2, 2],
    [5, 5, 0, 0, 4, 5],
    [0, 1, 0, 0, 5, 4],
    [2, 0, 0, 0, 0, 2],
    [
        1,
        1,
        1,
        1,
        1,
        1,
    ],
    [0, 0, 0, 0, 0, 1],
]
vibrational_entropies(test_matrix)

1	#!/usr/bin/env python3
2
3	# import os
NEW 4	import sys	×
5
6	import numpy as np	×
7	from numpy import linalg as la	×
8
9	# from ast import arg
10
11
NEW 12	np.set_printoptions(threshold=sys.maxsize)	×
13	# from CodeEntropy.ClassCollection import BeadClasses as BC
14	# from CodeEntropy.ClassCollection import ConformationEntity as CONF
15	# from CodeEntropy.ClassCollection import ModeClasses
16	# from CodeEntropy.ClassCollection import CustomDataTypes
17	# from CodeEntropy.FunctionCollection import CustomFunctions as CF
18	# from CodeEntropy.FunctionCollection import GeometricFunctions as GF
19	# from CodeEntropy.FunctionCollection import UnitsAndConversions as UAC
20	# from CodeEntropy.FunctionCollection import Utils
21	# from CodeEntropy.IO import Writer
22	# import multiprocessing as mp
23	# from functools import partial
24
25	# import MDAnalysis as mda
26	# import matplotlib.pyplot as plt
27	# import pandas as pd
28
29	# def frequencies(lambdas): - to add!!!
30
31
32	def vibrational_entropies(FTmatrix):	×
NEW 33	lambdas = la.eig(FTmatrix)	×
NEW 34	exponent = 1	×
NEW 35	exp_positive = np.power(np.e, exponent)	×
NEW 36	exp_negative = np.power(np.e, -exponent)	×
37	print(lambdas)	×
38
39
NEW 40	test_matrix = [	×
41	[7, 0, 1, 1, 2, 2],
42	[5, 5, 0, 0, 4, 5],
43	[0, 1, 0, 0, 5, 4],
44	[2, 0, 0, 0, 0, 2],
45	[
46	1,
47	1,
48	1,
49	1,
50	1,
51	1,
52	],
53	[0, 0, 0, 0, 0, 1],
54	]
NEW 55	vibrational_entropies(test_matrix)	×

CCPBioSim / CodeEntropy / 13726590978

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