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Added regression tests for hydrogenbondautocorrel (MDAnalysis#917)
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richardjgowers authored and orbeckst committed Aug 1, 2016
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# -*- Mode: python; tab-width: 4; indent-tabs-mode:nil; coding:utf-8 -*-
# vim: tabstop=4 expandtab shiftwidth=4 softtabstop=4 fileencoding=utf-8
#
# MDAnalysis --- http://www.MDAnalysis.org
# Copyright (c) 2006-2015 Naveen Michaud-Agrawal, Elizabeth J. Denning, Oliver
# Beckstein and contributors (see AUTHORS for the full list)
#
# Released under the GNU Public Licence, v2 or any higher version
#
# Please cite your use of MDAnalysis in published work:
#
# N. Michaud-Agrawal, E. J. Denning, T. B. Woolf, and O. Beckstein.
# MDAnalysis: A Toolkit for the Analysis of Molecular Dynamics Simulations.
# J. Comput. Chem. 32 (2011), 2319--2327, doi:10.1002/jcc.21787
#
import six
from six.moves import zip, range
from MDAnalysisTests.datafiles import TRZ, TRZ_psf, PRM, TRJ
from MDAnalysisTests import module_not_found, tempdir
from numpy.testing import assert_, assert_array_almost_equal, assert_raises, assert_, dec
import numpy as np

import MDAnalysis as mda
from MDAnalysis.analysis.hbonds import HydrogenBondAutoCorrel as HBAC


class TestHydrogenBondAutocorrel(object):
def setUp(self):
u = self.u = mda.Universe(TRZ_psf, TRZ)
self.H = u.atoms.select_atoms('name Hn')
self.N = u.atoms.select_atoms('name N')
self.O = u.atoms.select_atoms('name O')
self.excl_list = (np.array(range(len(self.H))),
np.array(range(len(self.O))))

def tearDown(self):
del self.H
del self.N
del self.O
del self.u
del self.excl_list

# regression tests for different conditions
def test_continuous(self):
hbond = HBAC(self.u,
hydrogens=self.H,
acceptors=self.O,
donors=self.N,
bond_type='continuous',
sample_time=0.06,
)
hbond.run()

assert_array_almost_equal(
hbond.solution['results'],
np.array([ 1. , 0.92668623, 0.83137828,
0.74486804, 0.67741936, 0.60263932],
dtype=np.float32)
)


def test_continuous_excl(self):
hbond = HBAC(self.u,
hydrogens=self.H,
acceptors=self.O,
donors=self.N,
bond_type='continuous',
exclusions=self.excl_list,
sample_time=0.06,
)
hbond.run()

assert_array_almost_equal(
hbond.solution['results'],
np.array([ 1. , 0.92668623, 0.83137828,
0.74486804, 0.67741936, 0.60263932],
dtype=np.float32)
)


def test_intermittent(self):
hbond = HBAC(self.u,
hydrogens=self.H,
acceptors=self.O,
donors=self.N,
bond_type='intermittent',
sample_time=0.06,
)
hbond.run()

assert_array_almost_equal(
hbond.solution['results'],
np.array([ 1. , 0.92668623, 0.84310848,
0.79325515, 0.76392961, 0.72287393],
dtype=np.float32)
)


def test_intermittent_timecut(self):
hbond = HBAC(self.u,
hydrogens=self.H,
acceptors=self.O,
donors=self.N,
bond_type='intermittent',
time_cut=0.01, # time cut at traj.dt == continuous
sample_time=0.06,
)
hbond.run()

assert_array_almost_equal(
hbond.solution['results'],
np.array([ 1. , 0.92668623, 0.83137828,
0.74486804, 0.67741936, 0.60263932],
dtype=np.float32)
)

def test_intermittent_excl(self):
hbond = HBAC(self.u,
hydrogens=self.H,
acceptors=self.O,
donors=self.N,
bond_type='intermittent',
exclusions=self.excl_list,
sample_time=0.06,
)
hbond.run()

assert_array_almost_equal(
hbond.solution['results'],
np.array([ 1. , 0.92668623, 0.84310848,
0.79325515, 0.76392961, 0.72287393],
dtype=np.float32)
)

# For `solve` the test trajectories aren't long enough
# So spoof the results and check that solver finds solution
@dec.skipif(module_not_found('scipy'))
def test_solve_continuous(self):
hbond = HBAC(self.u,
hydrogens=self.H,
acceptors=self.O,
donors=self.N,
bond_type='continuous',
sample_time=0.06,
)

def actual_function_cont(t):
A1 = 0.75
A2 = 0.25
tau1 = 0.5
tau2 = 0.1
return A1 * np.exp(-t/tau1) + A2 * np.exp(-t/tau2)
hbond.solution['time'] = time = np.arange(0, 0.06, 0.001)
hbond.solution['results'] = actual_function_cont(time)

hbond.solve()

assert_array_almost_equal(
hbond.solution['fit'],
np.array([0.75, 0.5, 0.1]),
)

@dec.skipif(module_not_found('scipy'))
def test_solve_intermittent(self):
hbond = HBAC(self.u,
hydrogens=self.H,
acceptors=self.O,
donors=self.N,
bond_type='intermittent',
sample_time=0.06,
)

def actual_function_int(t):
A1 = 0.33
A2 = 0.33
A3 = 0.34
tau1 = 5
tau2 = 1
tau3 = 0.1
return A1 * np.exp(-t/tau1) + A2 * np.exp(-t/tau2) + A3 * np.exp(-t/tau3)
hbond.solution['time'] = time = np.arange(0, 6.0, 0.01)
hbond.solution['results'] = actual_function_int(time)

hbond.solve()

assert_array_almost_equal(
hbond.solution['fit'],
np.array([0.33, 0.33, 5, 1, 0.1]),
)

def test_save(self):
hbond = HBAC(self.u,
hydrogens=self.H,
acceptors=self.O,
donors=self.N,
bond_type='continuous',
sample_time=0.06,
)
hbond.run()

with tempdir.in_tempdir():
hbond.save_results('hbondout.npz')

loaded = np.load('hbondout.npz')
assert_('time' in loaded)
assert_('results' in loaded)

# setup errors
def test_wronglength_DA(self):
assert_raises(ValueError,
HBAC, self.u,
hydrogens=self.H[:-1],
acceptors=self.O,
donors=self.N,
bond_type='intermittent',
exclusions=self.excl_list,
sample_time=0.06,
)

def test_exclusions(self):
excl_list2 = self.excl_list[0], self.excl_list[1][:-1]
assert_raises(ValueError,
HBAC, self.u,
hydrogens=self.H,
acceptors=self.O,
donors=self.N,
bond_type='intermittent',
exclusions=excl_list2,
sample_time=0.06,
)

def test_bond_type_VE(self):
assert_raises(ValueError,
HBAC, self.u,
hydrogens=self.H,
acceptors=self.O,
donors=self.N,
bond_type='marzipan',
exclusions=self.excl_list,
sample_time=0.06,
)

@dec.skipif(module_not_found('scipy'))
def test_solve_before_run_VE(self):
hbond = HBAC(self.u,
hydrogens=self.H,
acceptors=self.O,
donors=self.N,
bond_type='continuous',
sample_time=0.06,
)
assert_raises(ValueError, hbond.solve)

def test_unslicable_traj_VE(self):
u = mda.Universe(PRM, TRJ)
H = u.atoms[:10]
O = u.atoms[10:20]
N = u.atoms[20:30]
assert_raises(ValueError, HBAC,
u,
hydrogens=H,
acceptors=O,
donors=N,
bond_type='continuous',
sample_time=0.06
)

def test_save_without_run_VE(self):
hbond = HBAC(self.u,
hydrogens=self.H,
acceptors=self.O,
donors=self.N,
bond_type='continuous',
sample_time=0.06,
)
assert_raises(ValueError, hbond.save_results)

def test_repr(self):
hbond = HBAC(self.u,
hydrogens=self.H,
acceptors=self.O,
donors=self.N,
bond_type='continuous',
sample_time=0.06,
)
assert_(isinstance(repr(hbond), six.string_types))

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