def test_AnalysisFromFunction(scheduler, universe, custom_function, step):
ana1 = custom.AnalysisFromFunction(custom_function, universe,
universe.atoms).run(step=step)
ana2 = custom.AnalysisFromFunction(custom_function, universe,
universe.atoms).run(step=step)
ana3 = custom.AnalysisFromFunction(custom_function, universe,
universe.atoms).run(step=step)
results = []
for ts in universe.trajectory[::step]:
results.append(custom_function(universe.atoms))
results = np.asarray(results)
for ana in (ana1, ana2, ana3):
assert_equal(results, ana.results)
def test_different_blocks(scheduler, universe, n_blocks):
# This test will fail with np.hstack() #PR 88
ana1 = custom.AnalysisFromFunction(custom_function_tensor, universe,
universe.atoms).run(n_blocks=n_blocks)
ana2 = custom.AnalysisFromFunction(custom_function_tensor, universe,
universe.atoms).run(n_blocks=n_blocks)
ana3 = custom.AnalysisFromFunction(custom_function_tensor, universe,
universe.atoms).run(n_blocks=n_blocks)
results = []
for ts in universe.trajectory:
results.append(custom_function_tensor(universe.atoms))
results = np.asarray(results)
for ana in (ana1, ana2, ana3):
assert_equal(results, ana.results)
def test_AnalysisFromFunction():
u = mda.Universe(PSF, DCD)
step = 2
ana1 = custom.AnalysisFromFunction(custom_function, u,
u.atoms).run(step=step)
ana2 = custom.AnalysisFromFunction(custom_function, u,
u.atoms).run(step=step)
ana3 = custom.AnalysisFromFunction(custom_function, u,
u.atoms).run(step=step)
results = []
for ts in u.trajectory[::step]:
results.append(custom_function(u.atoms))
results = np.asarray(results)
for ana in (ana1, ana2, ana3):
assert_equal(results, ana.results)
def test_AnalysisFromFunction_otherAgs(universe, step=2):
u1 = universe
u2 = universe.copy()
u3 = universe.copy()
ana = custom.AnalysisFromFunction(custom_function_2, u1, u1.atoms,
u2.atoms, u3.atoms).run(step=step)
results = []
for ts in u1.trajectory[::step]:
results.append(custom_function_2(u1.atoms, u2.atoms, u3.atoms))
results = np.asarray(results)
assert_equal(results, ana.results)
def test_AnalysisFromFunction_otherAgs():
u = mda.Universe(PSF, DCD)
u2 = mda.Universe(PSF, DCD)
u3 = mda.Universe(PSF, DCD)
step = 2
ana = custom.AnalysisFromFunction(custom_function_2, u, u.atoms, u2.atoms,
u3.atoms).run(step=step)
results = []
for ts in u.trajectory[::step]:
results.append(custom_function_2(u.atoms, u2.atoms, u3.atoms))
results = np.asarray(results)
assert_equal(results, ana.results)