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Added test criteria for the charged_system-2 tutorial #3239

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merged 10 commits into from
Oct 18, 2019
Merged

Added test criteria for the charged_system-2 tutorial #3239

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c2c2a42
added test for second charged system tutorial
reinaual Oct 7, 2019
0f4ec35
fixed typo
reinaual Oct 7, 2019
e55071c
added mean value check for charge test
reinaual Oct 8, 2019
ac47eef
changed test criteria
reinaual Oct 8, 2019
4bc24b0
updated docstring
reinaual Oct 8, 2019
e9edf01
formatting
reinaual Oct 8, 2019
64de065
removed useless mean density check
reinaual Oct 11, 2019
ec1e785
changed LJ to WCA in nacl tutorial script
reinaual Oct 11, 2019
ec2e064
replaced LJ with WCA in charged_system-1 tutorial
reinaual Oct 11, 2019
129029a
added proper equil.time to tutorial
reinaual Oct 11, 2019
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2 changes: 1 addition & 1 deletion doc/sphinx/analysis.rst
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Expand Up @@ -669,7 +669,7 @@ which the observable should take into account.

The current value of an observable can be obtained using its calculate()-method::

print(par_pos.calculate())
print(part_pos.calculate())

.. _Available observables:

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17 changes: 17 additions & 0 deletions testsuite/scripts/tutorials/test_02-charged_system-2.py
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Expand Up @@ -17,6 +17,7 @@

import unittest as ut
import importlib_wrapper
import numpy as np

tutorial, skipIfMissingFeatures = importlib_wrapper.configure_and_import(
"@TUTORIALS_DIR@/02-charged_system/02-charged_system-2.py",
Expand All @@ -27,6 +28,22 @@
class Tutorial(ut.TestCase):
system = tutorial.system

def test_distribution(self):
"""
checks if the particle distribution is within the box and
the mean of the distribution matches with a reference value
"""
avg = 0
for i in range(1, 3):
pos = np.flatnonzero(tutorial.res[:, i] > 0)
self.assertGreater(tutorial.res[pos[0], 0], tutorial.wall_margin)
self.assertLess(tutorial.res[pos[-1], 0],
tutorial.box_z - tutorial.wall_margin)

avg += np.mean(tutorial.res[pos, i])
avg *= 0.5
self.assertAlmostEqual(avg, 0.0148, delta=5e-4)
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What is the origin of the magic number? Can you place the calculation in the script or refer to a source where it is published?

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It is the mean particle density per bin of the histogram which i originally planned to compare against each bin value, which is not possible without sufficient sampling. I just noticed that this mean value is constant anyways, which is only fluctuating because i neglected the 0s. I will remove this comparison since it does not give any insight into the system.



if __name__ == "__main__":
ut.main()