def test_write_dx(tmpdir, nptype, dxtype, outfile, counts=100, ndim=3):
# conversion from numpy array to DX file
h, edges = np.histogramdd(np.random.random((counts, ndim)), bins=10)
g = Grid(h, edges)
# hack the grid to be a different dtype
g.grid = g.grid.astype(nptype)
assert_equal(g.grid.sum(), counts)
with tmpdir.as_cwd():
g.export(outfile)
g2 = Grid(outfile)
# check that dxtype was written
dx = gridData.OpenDX.field(0)
dx.read(outfile)
data = dx.components['data']
out_dxtype = data.type
assert_almost_equal(g.grid,
g2.grid,
err_msg="written grid does not match original")
assert_almost_equal(g.delta,
g2.delta,
decimal=6,
err_msg="deltas of written grid do not match original")
assert_equal(out_dxtype, dxtype)
def test_write_dx(tmpdir, nptype, dxtype, counts=100, ndim=3):
# conversion from numpy array to DX file
h, edges = np.histogramdd(np.random.random((counts, ndim)), bins=10)
g = Grid(h, edges)
# hack the grid to be a different dtype
g.grid = g.grid.astype(nptype)
assert_equal(g.grid.sum(), counts)
with tmpdir.as_cwd():
outfile = "grid.dx"
g.export(outfile)
g2 = Grid(outfile)
# check that dxtype was written
dx = gridData.OpenDX.field(0)
dx.read(outfile)
data = dx.components['data']
out_dxtype = data.type
assert_almost_equal(g.grid, g2.grid,
err_msg="written grid does not match original")
assert_almost_equal(
g.delta, g2.delta,
decimal=6,
err_msg="deltas of written grid do not match original")
assert_equal(out_dxtype, dxtype)
def _test_write_dx(counts=100, ndim=3, nptype="float32", dxtype="float"):
h, edges = np.histogramdd(np.random.random((counts, ndim)), bins=10)
g = Grid(h, edges)
# hack the grid to be a different dtype
g.grid = g.grid.astype(nptype)
assert_equal(g.grid.sum(), counts)
with tempdir.in_tempdir():
outfile = "grid.dx"
g.export(outfile)
g2 = Grid(outfile)
# check that dxtype was written
dx = gridData.OpenDX.field(0)
dx.read(outfile)
data = dx.components['data']
out_dxtype = data.type
assert_almost_equal(g.grid, g2.grid,
err_msg="written grid does not match original")
assert_almost_equal(
g.delta, g2.delta,
decimal=6,
err_msg="deltas of written grid do not match original")
assert_equal(out_dxtype, dxtype)
def mask_generator(maskfile, referencefile=None, distance=5):
if os.path.splitext(maskfile)[1] == ".pdb":
mask = GridUtil.gen_distance_grid(referencefile, maskfile)
else:
mask = Grid(maskfile)
mask.grid = mask.grid < distance
return mask
def test_write_dx_ValueError(tmpdir, nptype, outfile, counts=100, ndim=3):
h, edges = np.histogramdd(np.random.random((counts, ndim)), bins=10)
g = Grid(h, edges)
# hack the grid to be a different dtype
g.grid = g.grid.astype(nptype)
with pytest.raises(ValueError):
with tmpdir.as_cwd():
g.export(outfile)
def test_write_dx_ValueError(tmpdir, nptype, counts=100, ndim=3):
h, edges = np.histogramdd(np.random.random((counts, ndim)), bins=10)
g = Grid(h, edges)
# hack the grid to be a different dtype
g.grid = g.grid.astype(nptype)
with pytest.raises(ValueError):
with tmpdir.as_cwd():
outfile = "grid.dx"
g.export(outfile)
