"""
Unit and regression test for information_error.py.
"""
# Import package, test suite, and other packages as needed
import atesa
import sys
import os
import shutil
import pytest
import pickle
import subprocess
import glob
from atesa import information_error
from atesa.configure import configure
[docs]class Tests(object):
[docs] def setup_method(self, test_method):
try:
if not os.path.exists('atesa/tests/test_temp'):
os.mkdir('atesa/tests/test_temp')
os.chdir('atesa/tests/test_temp')
except FileNotFoundError:
pass
[docs] def test_main(self):
"""Tests information_error.main using sham shooting points in test_data"""
settings = configure('../../data/atesa.config')
settings.topology = '../test_data/test.prmtop'
settings.cvs = ['pytraj.distance(traj, \'@1 @2\')[0]', 'pytraj.angle(traj, \'@2 @3 @4\')[0]']
settings.include_qdot = False
settings.DEBUG = True # to skip resampling and substitute our own as_decorr.out file
shutil.copy('../test_data/test_velocities_init.rst7', '../test_temp')
shutil.copy('../test_data/test_two_init.rst7', '../test_temp')
shutil.copy('../test_data/as.out', '../test_temp')
shutil.copy('../test_data/as_big.out', 'as_decorr_6054.out')
# First test without extant settings.pkl file
with pytest.raises(FileNotFoundError):
information_error.main()
settings.__dict__.pop('env') # env attribute is not picklable
pickle.dump(settings, open('settings.pkl', 'wb'), protocol=2) # main will look for this file to load in settings
shutil.copy('../test_data/as_big.out', 'as_decorr_6054.out')
information_error.main()
assert os.path.exists('info_err.out')
assert float(open('info_err.out', 'r').readlines()[0].split(' ')[0]) == 6054
assert float('%.2f' % float(open('info_err.out', 'r').readlines()[0].split(' ')[1])) == pytest.approx(0.16, 1E-2)
[docs] @classmethod
def teardown_method(self, method):
"Runs at end of class"
for filename in glob.glob(sys.path[0] + '/atesa/tests/test_temp/*'):
os.remove(filename)