def test_same_result(u, sels, n_blocks):
# should see same results from analysis.rdf.InterRDF_s
# and pmda.rdf.InterRDF_s
nrdf = rdf.InterRDF_s(u, sels).run()
prdf = InterRDF_s(u, sels).run(n_blocks=n_blocks)
assert_almost_equal(nrdf.count[0][0][0], prdf.count[0][0][0])
assert_almost_equal(nrdf.rdf[0][0][0], prdf.rdf[0][0][0])
def test_range(u):
ags = sels(u)
rmin, rmax = 1.0, 13.0
rdf = InterRDF_s(u, ags, range=(rmin, rmax)).run()
assert rdf.edges[0] == rmin
assert rdf.edges[-1] == rmax
def test_nbins(u, sels):
rdf = InterRDF_s(u, sels, nbins=412).run()
assert len(rdf.bins) == 412
def rdf_s(u, sels, scheduler):
return InterRDF_s(u, sels).run()
def test_density(u, sels, density, value):
rdf = InterRDF_s(u, sels, density=density).run()
assert_almost_equal(max(rdf.rdf[0][0][0]), value)
def test_trj_len(u, sels, step):
# should see same results from analysis.rdf and pmda.rdf
nrdf = rdf.InterRDF_s(u, sels).run(step=step)
prdf = InterRDF_s(u, sels).run(step=step)
assert_almost_equal(nrdf.n_frames, prdf.n_frames)
assert_almost_equal(nrdf.rdf[0][0][0], prdf.rdf[0][0][0])
def test_nbins(u):
ags = sels(u)
rdf = InterRDF_s(u, ags, nbins=412).run()
assert len(rdf.bins) == 412