from mdciao.flare import _utils
import numpy as np
from unittest import TestCase
from itertools import combinations
from unittest import skip
from mdciao.plots.plots import _colorstring
from mdciao.filenames import filenames
import mdtraj as md
from matplotlib import pyplot as plt
from mdciao.flare import circle_plot_residues
filenames = filenames()
class TestAngulateSegments(TestCase):
def test_works(self):
angles = _utils.regspace_angles(10, circle=360)
np.testing.assert_array_equal(angles,
[0., -36., -72., -108., -144., -180., -216., -252., -288., -324.])
def test_anti_clockwise(self):
angles = _utils.regspace_angles(10, circle=360, clockwise=False)
np.testing.assert_array_equal(angles,
[0, 36, 72, 108, 144, 180, 216, 252, 288, 324])
class TestFragmentSelectionParser(TestCase):
import unittest
import numpy as _np
import pytest
from mdciao import filenames
test_filenames = filenames.filenames()
from mdciao.utils import lists
import mdtraj as md
#TODO correct the "just works" nomenclature and the repetition of names of the funciton in class methods
class Test_exclude_same_fragments_from_residx_pairlist(unittest.TestCase):
def test_exclude_same_fragments_from_residx_pairlist_just_works(self):
assert (lists.exclude_same_fragments_from_residx_pairlist([[0, 1], [2, 3]], [[0, 1, 2], [3, 4]]) == [[2, 3]])
def test_exclude_same_fragments_from_residx_pairlist_return_excluded_id(self):
assert (lists.exclude_same_fragments_from_residx_pairlist([[1, 2], [0, 3], [5, 6]], [[0, 1, 2], [3, 4], [5, 6]],
return_excluded_idxs=True)
== [0, 2])
class Test_unique_list_of_iterables_by_tuple_hashing(unittest.TestCase):
def test_works(self):
assert (lists.unique_list_of_iterables_by_tuple_hashing([1])) == [1]
assert (lists.unique_list_of_iterables_by_tuple_hashing([["A"], ["B"]]) ==
lists.unique_list_of_iterables_by_tuple_hashing([["A"], ["B"]]))
def test_returns_index(self):
assert (lists.unique_list_of_iterables_by_tuple_hashing([1], return_idxs=True)) == [0]
assert (lists.unique_list_of_iterables_by_tuple_hashing([[1], [1], [2], [2]], return_idxs=True)) == [[0], [2]]
import mdtraj as md
import unittest
from mdciao.filenames import filenames
from mdciao.utils import str_and_dict
test_filenames : filenames = filenames()
import pytest
#see https://stackoverflow.com/questions/169070/how-do-i-write-a-decorator-that-restores-the-cwd
import contextlib
@contextlib.contextmanager
def remember_cwd():
curdir = os.getcwd()
try:
yield
finally:
os.chdir(curdir)
import shutil
from tempfile import TemporaryDirectory as _TDir
import os
from matplotlib import \
pyplot as _plt
from mdciao import cli
from mdciao import fragments as mdcfragments
from mdciao import contacts
from mdciao.cli import *