fix(get_structured_faceflows): cover edge cases, expand tests (modflo…

…wpy#1968)

* reproduce and fix provided 2D model
* stub simpler parametrized 2D tests
* add freyberg mf6/mf2005 comparison
* move get_face into get_structured_faceflows
* remove og repro (covered by parametrized test)

autotest/test_postprocessing.py

@@ -4,6 +4,7 @@
 import pytest
 from modflow_devtools.markers import requires_exe
 
+import flopy
 from flopy.mf6 import (
     MFSimulation,
     ModflowGwf,
@@ -26,51 +27,190 @@
 )
 
 
-@pytest.fixture(scope="module")
+@pytest.fixture
+def mf2005_freyberg_path(example_data_path):
+    return example_data_path / "freyberg"
+
+
+@pytest.fixture
 def mf6_freyberg_path(example_data_path):
     return example_data_path / "mf6-freyberg"
 
 
+@pytest.mark.parametrize(
+    "nlay, nrow, ncol",
+    [
+        # extended in 1 dimension
+        [3, 1, 1],
+        [1, 3, 1],
+        [1, 1, 3],
+        # 2D
+        [3, 3, 1],
+        [1, 3, 3],
+        [3, 1, 3],
+        # 3D
+        [3, 3, 3],
+    ],
+)
 @pytest.mark.mf6
 @requires_exe("mf6")
-def test_faceflows(function_tmpdir, mf6_freyberg_path):
+def test_get_structured_faceflows(function_tmpdir, nlay, nrow, ncol):
+    name = "gsff"
+    sim = flopy.mf6.MFSimulation(
+        sim_name=name, exe_name="mf6", version="mf6", sim_ws=function_tmpdir
+    )
+
+    # tdis
+    tdis = flopy.mf6.ModflowTdis(
+        sim,
+        nper=1,
+        perioddata=[(1.0, 1, 1.0)],
+    )
+
+    # gwf
+    gwf = flopy.mf6.ModflowGwf(
+        sim,
+        modelname=name,
+        model_nam_file="{}.nam".format(name),
+        save_flows=True,
+    )
+
+    # dis
+    botm = (
+        np.ones((nlay, nrow, ncol))
+        * np.arange(nlay - 1, -1, -1)[:, np.newaxis, np.newaxis]
+    )
+    dis = flopy.mf6.ModflowGwfdis(
+        gwf,
+        nlay=nlay,
+        nrow=nrow,
+        ncol=ncol,
+        top=nlay,
+        botm=botm,
+    )
+
+    # initial conditions
+    h0 = nlay * 2
+    start = h0 * np.ones((nlay, nrow, ncol))
+    ic = flopy.mf6.ModflowGwfic(gwf, pname="ic", strt=start)
+
+    # constant head
+    chd_rec = []
+    max_dim = max(nlay, nrow, ncol)
+    h = np.linspace(11, 13, max_dim)
+    iface = 6  # top
+    for i in range(0, max_dim):
+        # ((layer,row,col),head,iface)
+        cell_id = (
+            (0, 0, i) if ncol > 1 else (0, i, 0) if nrow > 1 else (i, 0, 0)
+        )
+        chd_rec.append((cell_id, h[i], iface))
+    chd = flopy.mf6.ModflowGwfchd(
+        gwf,
+        auxiliary=[("iface",)],
+        stress_period_data=chd_rec,
+        print_input=True,
+        print_flows=True,
+        save_flows=True,
+    )
+
+    # node property flow
+    npf = flopy.mf6.ModflowGwfnpf(gwf, save_specific_discharge=True)
+
+    # output control
+    budgetfile = "{}.cbb".format(name)
+    budget_filerecord = [budgetfile]
+    saverecord = [("BUDGET", "ALL")]
+    oc = flopy.mf6.ModflowGwfoc(
+        gwf,
+        saverecord=saverecord,
+        budget_filerecord=budget_filerecord,
+    )
+
+    # solver
+    ims = flopy.mf6.ModflowIms(sim)
+
+    # write and run the model
+    sim.write_simulation()
+    sim.check()
+    success, buff = sim.run_simulation()
+    assert success
+
+    # load budget output
+    budget = gwf.output.budget()
+    flow_ja_face = budget.get_data(text="FLOW-JA-FACE")[0]
+    frf, fff, flf = get_structured_faceflows(
+        flow_ja_face,
+        grb_file=function_tmpdir / f"{gwf.name}.dis.grb",
+        verbose=True,
+    )
+
+    # expect nonzero flows only in extended (>1 cell) dimensions
+    assert np.any(frf) == (ncol > 1)
+    assert np.any(fff) == (nrow > 1)
+    assert np.any(flf) == (nlay > 1)
+
+
+@pytest.mark.mf6
+@requires_exe("mf6")
+def test_get_structured_faceflows_freyberg(
+    function_tmpdir, mf2005_freyberg_path, mf6_freyberg_path
+):
+    # create workspaces
+    mf6_ws = function_tmpdir / "mf6"
+    mf2005_ws = function_tmpdir / "mf2005"
+
+    # run freyberg mf6
     sim = MFSimulation.load(
         sim_name="freyberg",
         exe_name="mf6",
         sim_ws=mf6_freyberg_path,
     )
-
-    # change the simulation workspace
-    sim.set_sim_path(function_tmpdir)
-
-    # write the model simulation files
+    sim.set_sim_path(mf6_ws)
     sim.write_simulation()
-
-    # run the simulation
     sim.run_simulation()
 
-    # get output
+    # get freyberg mf6 output and compute structured faceflows
     gwf = sim.get_model("freyberg")
-    head = gwf.output.head().get_data()
-    cbc = gwf.output.budget()
+    mf6_head = gwf.output.head().get_data()
+    mf6_cbc = gwf.output.budget()
+    mf6_spdis = mf6_cbc.get_data(text="DATA-SPDIS")[0]
+    mf6_flowja = mf6_cbc.get_data(text="FLOW-JA-FACE")[0]
+    mf6_frf, mf6_fff, mf6_flf = get_structured_faceflows(
+        mf6_flowja,
+        grb_file=mf6_ws / "freyberg.dis.grb",
+    )
+    assert mf6_frf.shape == mf6_fff.shape == mf6_flf.shape == mf6_head.shape
+    assert not np.any(mf6_flf)  # only 1 layer
+
+    # run freyberg mf2005
+    model = Modflow.load("freyberg", model_ws=mf2005_freyberg_path)
+    model.change_model_ws(mf2005_ws)
+    model.write_input()
+    model.run_model()
+
+    # get freyberg mf2005 output
+    mf2005_cbc = flopy.utils.CellBudgetFile(mf2005_ws / "freyberg.cbc")
+    mf2005_frf, mf2005_fff = (
+        mf2005_cbc.get_data(text="FLOW RIGHT FACE", full3D=True)[0],
+        mf2005_cbc.get_data(text="FLOW FRONT FACE", full3D=True)[0],
+    )
 
-    spdis = cbc.get_data(text="DATA-SPDIS")[0]
-    flowja = cbc.get_data(text="FLOW-JA-FACE")[0]
+    # compare mf2005 faceflows with converted mf6 faceflows
+    assert mf2005_frf.shape == mf2005_fff.shape == mf6_head.shape
+    assert np.allclose(mf6_frf, np.flip(mf2005_frf, 0), atol=1e-3)
+    assert np.allclose(mf6_fff, np.flip(mf2005_fff, 0), atol=1e-3)
 
-    frf, fff, flf = get_structured_faceflows(
-        flowja,
-        grb_file=function_tmpdir / "freyberg.dis.grb",
-    )
     Qx, Qy, Qz = get_specific_discharge(
-        (frf, fff, flf),
+        (mf6_frf, mf6_fff, mf6_flf),
         gwf,
     )
     sqx, sqy, sqz = get_specific_discharge(
-        (frf, fff, flf),
+        (mf6_frf, mf6_fff, mf6_flf),
         gwf,
-        head=head,
+        head=mf6_head,
     )
-    qx, qy, qz = get_specific_discharge(spdis, gwf)
+    qx, qy, qz = get_specific_discharge(mf6_spdis, gwf)
 
     fig = plt.figure(figsize=(12, 6), constrained_layout=True)
     ax = fig.add_subplot(1, 3, 1, aspect="equal")
@@ -88,6 +228,7 @@ def test_faceflows(function_tmpdir, mf6_freyberg_path):
     q1 = mm.plot_vector(qx, qy)
     assert isinstance(q1, matplotlib.quiver.Quiver)
 
+    # plt.show()
     plt.close("all")
 
     # uv0 = np.column_stack((q0.U, q0.V))
@@ -96,7 +237,6 @@ def test_faceflows(function_tmpdir, mf6_freyberg_path):
     # assert (
     #     np.allclose(uv0, uv1)
     # ), "get_faceflows quivers are not equal to specific discharge vectors"
-    return
 
 
 @pytest.mark.mf6
@@ -149,7 +289,7 @@ def test_flowja_residuals(function_tmpdir, mf6_freyberg_path):
 
 @pytest.mark.mf6
 @requires_exe("mf6")
-def test_structured_faceflows_3d(function_tmpdir):
+def test_structured_faceflows_3d_shape(function_tmpdir):
     name = "mymodel"
     sim = MFSimulation(sim_name=name, sim_ws=function_tmpdir, exe_name="mf6")
     tdis = ModflowTdis(sim)

flopy/mf6/utils/postprocessing.py

@@ -4,7 +4,14 @@
 
 
 def get_structured_faceflows(
-    flowja, grb_file=None, ia=None, ja=None, verbose=False
+    flowja,
+    grb_file=None,
+    ia=None,
+    ja=None,
+    nlay=None,
+    nrow=None,
+    ncol=None,
+    verbose=False,
 ):
     """
     Get the face flows for the flow right face, flow front face, and
@@ -22,6 +29,12 @@ def get_structured_faceflows(
         CRS row pointers. Only required if grb_file is not provided.
     ja : list or ndarray
         CRS column pointers. Only required if grb_file is not provided.
+    nlay : int
+        number of layers in the grid. Only required if grb_file is not provided.
+    nrow : int
+        number of rows in the grid. Only required if grb_file is not provided.
+    ncol : int
+        number of columns in the grid. Only required if grb_file is not provided.
     verbose: bool
         Write information to standard output
 
@@ -43,11 +56,19 @@ def get_structured_faceflows(
                 "is only for structured DIS grids"
             )
         ia, ja = grb.ia, grb.ja
+        nlay, nrow, ncol = grb.nlay, grb.nrow, grb.ncol
     else:
-        if ia is None or ja is None:
+        if (
+            ia is None
+            or ja is None
+            or nlay is None
+            or nrow is None
+            or ncol is None
+        ):
             raise ValueError(
-                "ia and ja arrays must be specified if the MODFLOW 6"
-                "binary grid file name is not specified."
+                "ia, ja, nlay, nrow, and ncol must be"
+                "specified if a MODFLOW 6 binary grid"
+                "file name is not specified."
             )
 
     # flatten flowja, if necessary
@@ -57,27 +78,71 @@ def get_structured_faceflows(
     # evaluate size of flowja relative to ja
     __check_flowja_size(flowja, ja)
 
-    # create face flow arrays
-    shape = (grb.nlay, grb.nrow, grb.ncol)
-    frf = np.zeros(shape, dtype=float).flatten()
-    fff = np.zeros(shape, dtype=float).flatten()
-    flf = np.zeros(shape, dtype=float).flatten()
+    # create empty flat face flow arrays
+    shape = (nlay, nrow, ncol)
+    frf = np.zeros(shape, dtype=float).flatten()  # right
+    fff = np.zeros(shape, dtype=float).flatten()  # front
+    flf = np.zeros(shape, dtype=float).flatten()  # lower
+
+    def get_face(m, n, nlay, nrow, ncol):
+        """
+        Determine connection direction at (m, n)
+        in a connection or intercell flow matrix.
+
+        Notes
+        -----
+        For visual intuition in 2 dimensions
+        https://stackoverflow.com/a/16330162/6514033
+        helps. MODFLOW uses the left-side scheme in 3D.
+
+        Parameters
+        ----------
+        m : int
+            row index
+        n : int
+            column index
+        nlay : int
+            number of layers in the grid
+        nrow : int
+            number of rows in the grid
+        ncol : int
+            number of columns in the grid
+
+        Returns
+        -------
+        face : int
+            0: right, 1: front, 2: lower
+        """
+
+        d = m - n
+        if d == 1:
+            # handle 1D cases
+            if nrow == 1 and ncol == 1:
+                return 2
+            elif nlay == 1 and ncol == 1:
+                return 1
+            elif nlay == 1 and nrow == 1:
+                return 0
+            else:
+                # handle 2D layers/rows case
+                return 1 if ncol == 1 else 0
+        elif d == nrow * ncol:
+            return 2
+        else:
+            return 1
 
-    # fill flow terms
-    vmult = [-1.0, -1.0, -1.0]
+    # fill right, front and lower face flows
+    # (below main diagonal)
     flows = [frf, fff, flf]
     for n in range(grb.nodes):
-        i0, i1 = ia[n] + 1, ia[n + 1]
-        for j in range(i0, i1):
-            jcol = ja[j]
-            if jcol > n:
-                if jcol == n + 1:
-                    ipos = 0
-                elif jcol == n + grb.ncol:
-                    ipos = 1
-                else:
-                    ipos = 2
-                flows[ipos][n] = vmult[ipos] * flowja[j]
+        for i in range(ia[n] + 1, ia[n + 1]):
+            m = ja[i]
+            if m <= n:
+                continue
+            face = get_face(m, n, nlay, nrow, ncol)
+            flows[face][n] = -1 * flowja[i]
+
+    # reshape and return
     return frf.reshape(shape), fff.reshape(shape), flf.reshape(shape)