updated scattering tests so they use the grid q vector generator as i…

…t is not random

MDANSE/Tests/UnitTests/Analysis/test_scattering.py

@@ -35,11 +35,8 @@
 
 
 @pytest.fixture(scope="module")
-def qvector_spherical_lattice():
-    return (
-        "SphericalLatticeQVectors",
-        {"seed": 0, "shells": (5.0, 36, 10.0), "n_vectors": 10, "width": 9.0},
-    )
+def qvector_grid():
+    return ("GridQVectors", {"hrange": [0, 3, 1], "krange": [0, 3, 1], "lrange": [0, 3, 1], "qstep": 1})
 
 
 @pytest.fixture(scope="module")
@@ -87,25 +84,32 @@ def disf():
 
 
 @pytest.mark.parametrize(
-    "trajectory",
-    [short_traj, mdmc_traj, com_traj],
+    "traj_info",
+    [("short_traj", short_traj), ("mdmc_traj", mdmc_traj), ("com_traj", com_traj)],
 )
-def test_dcsf(trajectory, qvector_spherical_lattice):
+def test_dcsf(traj_info, qvector_grid):
     temp_name = tempfile.mktemp()
     parameters = {}
     parameters["atom_selection"] = None
     parameters["atom_transmutation"] = None
     parameters["frames"] = (0, 10, 1, 5)
     parameters["instrument_resolution"] = ("Ideal", {})
     parameters["output_files"] = (temp_name, ("MDAFormat", "TextFormat"), "INFO")
-    parameters["q_vectors"] = qvector_spherical_lattice
+    parameters["q_vectors"] = qvector_grid
     parameters["running_mode"] = ("single-core",)
-    parameters["trajectory"] = trajectory
+    parameters["trajectory"] = traj_info[1]
     parameters["weights"] = "b_coherent"
     dcsf = IJob.create("DynamicCoherentStructureFactor")
     dcsf.run(parameters, status=True)
     assert path.exists(temp_name + ".mda")
     assert path.isfile(temp_name + ".mda")
+
+    result_file = os.path.join(result_dir, f"dcsf_{traj_info[0]}.mda")
+    with h5py.File(temp_name + ".mda") as actual,  h5py.File(result_file) as desired:
+        keys = [i for i in desired.keys() if any([j in i for j in ["f(q,t)", "s(q,f)"]])]
+        for key in keys:
+            np.testing.assert_array_almost_equal(actual[f"/{key}"], desired[f"/{key}"])
+
     os.remove(temp_name + ".mda")
     assert path.exists(temp_name + "_text.tar")
     assert path.isfile(temp_name + "_text.tar")
@@ -115,22 +119,33 @@ def test_dcsf(trajectory, qvector_spherical_lattice):
     os.remove(temp_name + ".log")
 
 
-def test_ccf(qvector_spherical_lattice):
+@pytest.mark.parametrize(
+    "traj_info",
+    [("short_traj", short_traj), ("mdmc_traj", mdmc_traj), ("com_traj", com_traj)],
+)
+def test_ccf(traj_info, qvector_grid):
     temp_name = tempfile.mktemp()
     parameters = {}
     parameters["atom_selection"] = None
     parameters["atom_transmutation"] = None
     parameters["frames"] = (0, 10, 1, 5)
     parameters["instrument_resolution"] = ("Ideal", {})
     parameters["output_files"] = (temp_name, ("MDAFormat", "TextFormat"), "INFO")
-    parameters["q_vectors"] = qvector_spherical_lattice
+    parameters["q_vectors"] = qvector_grid
     parameters["running_mode"] = ("single-core",)
-    parameters["trajectory"] = short_traj
+    parameters["trajectory"] = traj_info[1]
     parameters["weights"] = "equal"
     dcsf = IJob.create("CurrentCorrelationFunction")
     dcsf.run(parameters, status=True)
     assert path.exists(temp_name + ".mda")
     assert path.isfile(temp_name + ".mda")
+
+    result_file = os.path.join(result_dir, f"ccf_{traj_info[0]}.mda")
+    with h5py.File(temp_name + ".mda") as actual,  h5py.File(result_file) as desired:
+        keys = [i for i in desired.keys() if any([j in i for j in ["J(q,f)", "j(q,t)"]])]
+        for key in keys:
+            np.testing.assert_array_almost_equal(actual[f"/{key}"], desired[f"/{key}"])
+
     os.remove(temp_name + ".mda")
     assert path.exists(temp_name + "_text.tar")
     assert path.isfile(temp_name + "_text.tar")
@@ -140,15 +155,15 @@ def test_ccf(qvector_spherical_lattice):
     os.remove(temp_name + ".log")
 
 
-def test_output_axis_preview(qvector_spherical_lattice):
+def test_output_axis_preview(qvector_grid):
     temp_name = tempfile.mktemp()
     parameters = {}
     parameters["atom_selection"] = None
     parameters["atom_transmutation"] = None
     parameters["frames"] = (0, 10, 1, 5)
     parameters["instrument_resolution"] = ("Ideal", {})
     parameters["output_files"] = (temp_name, ("MDAFormat", "TextFormat"), "INFO")
-    parameters["q_vectors"] = qvector_spherical_lattice
+    parameters["q_vectors"] = qvector_grid
     parameters["running_mode"] = ("single-core",)
     parameters["trajectory"] = short_traj
     parameters["weights"] = "b_coherent"
@@ -160,25 +175,32 @@ def test_output_axis_preview(qvector_spherical_lattice):
 
 
 @pytest.mark.parametrize(
-    "trajectory",
-    [short_traj, mdmc_traj, com_traj],
+    "traj_info",
+    [("short_traj", short_traj), ("mdmc_traj", mdmc_traj), ("com_traj", com_traj)],
 )
-def test_disf(trajectory, qvector_spherical_lattice):
+def test_disf(traj_info, qvector_grid):
     temp_name = tempfile.mktemp()
     parameters = {}
     parameters["atom_selection"] = None
     parameters["atom_transmutation"] = None
     parameters["frames"] = (0, 10, 1, 5)
     parameters["instrument_resolution"] = ("Ideal", {})
     parameters["output_files"] = (temp_name, ("MDAFormat", "TextFormat"), "INFO")
-    parameters["q_vectors"] = qvector_spherical_lattice
+    parameters["q_vectors"] = qvector_grid
     parameters["running_mode"] = ("single-core",)
-    parameters["trajectory"] = trajectory
+    parameters["trajectory"] = traj_info[1]
     parameters["weights"] = "b_incoherent2"
     disf = IJob.create("DynamicIncoherentStructureFactor")
     disf.run(parameters, status=True)
     assert path.exists(temp_name + ".mda")
     assert path.isfile(temp_name + ".mda")
+
+    result_file = os.path.join(result_dir, f"disf_{traj_info[0]}.mda")
+    with h5py.File(temp_name + ".mda") as actual,  h5py.File(result_file) as desired:
+        keys = [i for i in desired.keys() if any([j in i for j in ["f(q,t)", "s(q,f)"]])]
+        for key in keys:
+            np.testing.assert_array_almost_equal(actual[f"/{key}"], desired[f"/{key}"])
+
     os.remove(temp_name + ".mda")
     assert path.exists(temp_name + "_text.tar")
     assert path.isfile(temp_name + "_text.tar")
@@ -189,24 +211,31 @@ def test_disf(trajectory, qvector_spherical_lattice):
 
 
 @pytest.mark.parametrize(
-    "trajectory",
-    [short_traj, mdmc_traj, com_traj],
+    "traj_info",
+    [("short_traj", short_traj), ("mdmc_traj", mdmc_traj), ("com_traj", com_traj)],
 )
-def test_eisf(trajectory, qvector_spherical_lattice):
+def test_eisf(traj_info, qvector_grid):
     temp_name = tempfile.mktemp()
     parameters = {}
     parameters["atom_selection"] = None
     parameters["atom_transmutation"] = None
     parameters["frames"] = (0, 10, 1)
     parameters["output_files"] = (temp_name, ("MDAFormat", "TextFormat"), "INFO")
-    parameters["q_vectors"] = qvector_spherical_lattice
+    parameters["q_vectors"] = qvector_grid
     parameters["running_mode"] = ("single-core",)
-    parameters["trajectory"] = trajectory
+    parameters["trajectory"] = traj_info[1]
     parameters["weights"] = "b_incoherent"
     eisf = IJob.create("ElasticIncoherentStructureFactor")
     eisf.run(parameters, status=True)
     assert path.exists(temp_name + ".mda")
     assert path.isfile(temp_name + ".mda")
+
+    result_file = os.path.join(result_dir, f"eisf_{traj_info[0]}.mda")
+    with h5py.File(temp_name + ".mda") as actual,  h5py.File(result_file) as desired:
+        keys = [i for i in desired.keys() if "eisf" in i]
+        for key in keys:
+            np.testing.assert_array_almost_equal(actual[f"/{key}"], desired[f"/{key}"])
+
     os.remove(temp_name + ".mda")
     assert path.exists(temp_name + "_text.tar")
     assert path.isfile(temp_name + "_text.tar")
@@ -252,7 +281,7 @@ def test_gdisf(traj_info):
     os.remove(temp_name + ".log")
 
 
-def test_ndtsf(disf, dcsf, qvector_spherical_lattice):
+def test_ndtsf(disf, dcsf, qvector_grid):
     temp_name = tempfile.mktemp()
     parameters = {}
     parameters["atom_selection"] = None