Fix/docs and cleanup (#217)

* docs: add pyvista plot directives and update some documentations

* fix: interpolatorbuilder syntax/method naming

* fix: bb global origin should be 0 if it is not being used.

force origin/max to be numpy arrays.
Change default ordering of regular grid to be fortran
renaming centers to centres for english
adding cell centres to structure grid/nodes

* fix: allow fitting of rotation to be disabled for the euclidean transformation and ensure dimensionality is used

* update copy of points

Co-authored-by: Copilot <[email protected]>

* Add Optional back

Co-authored-by: Copilot <[email protected]>

* fix: geoh5 format for grids

* fix: adding spatially varying regularisation for fdi

* fix: interpolator builder use bounding box geometry if no other mesh details are given

* style: style fixes by ruff and autoformatting by black

* fix: change nelements for interpolator using builder kwargs

* style: black

* style: remove unused imports

* fix: allowing nelements to be updated for an interpolator

* fix: allow small structured grid. needed for tetra

* fix: adding distance to bounding box

* style: style fixes by ruff and autoformatting by black

* style: style fixes by ruff and autoformatting by black

* fix: don't scale fdi regularisation

* fix: add helper to get interpolator support as vtk with solution as node values

* fix: if interpolation geometry changed, make sure build args are updated

* style: style fixes by ruff and autoformatting by black

* style: black autoformat

* style: style fixes by ruff and autoformatting by black

* tests: add fdi test for structural frame and make isclose less sensitive

* tests: reducing sensitivity further...

---------

Co-authored-by: Copilot <[email protected]>
Co-authored-by: lachlangrose <[email protected]>

LoopStructural/__init__.py

@@ -20,6 +20,7 @@
 loggers = {}
 from .modelling.core.geological_model import GeologicalModel
 from .interpolators._api import LoopInterpolator
+from .interpolators import InterpolatorBuilder
 from .datatypes import BoundingBox
 from .utils import log_to_console, log_to_file, getLogger, rng, get_levels
 

LoopStructural/datatypes/_bounding_box.py

@@ -43,7 +43,7 @@ def __init__(
         if maximum is None and nsteps is not None and step_vector is not None:
             maximum = origin + nsteps * step_vector
         if origin is not None and global_origin is None:
-            global_origin = origin
+            global_origin = np.zeros(3)
         self._origin = np.array(origin)
         self._maximum = np.array(maximum)
         self.dimensions = dimensions
@@ -90,7 +90,7 @@ def global_origin(self, global_origin):
 
     @property
     def global_maximum(self):
-        return self.maximum - self.origin + self._global_origin
+        return self.maximum + self.global_origin
 
     @property
     def valid(self):
@@ -242,6 +242,8 @@ def fit(self, locations: np.ndarray, local_coordinate: bool = False) -> Bounding
             )
         origin = locations.min(axis=0)
         maximum = locations.max(axis=0)
+        origin = np.array(origin)
+        maximum = np.array(maximum)
         if local_coordinate:
             self.global_origin = origin
             self.origin = np.zeros(3)
@@ -273,15 +275,50 @@ def with_buffer(self, buffer: float = 0.2) -> BoundingBox:
         if self.origin is None or self.maximum is None:
             raise LoopValueError("Cannot create bounding box with buffer, no origin or maximum")
         # local coordinates, rescale into the original bounding boxes global coordinates
-        origin = self.origin - buffer * (self.maximum - self.origin)
-        maximum = self.maximum + buffer * (self.maximum - self.origin)
+        origin = self.origin - buffer * np.max(self.maximum - self.origin)
+        maximum = self.maximum + buffer * np.max(self.maximum - self.origin)
         return BoundingBox(
             origin=origin,
             maximum=maximum,
-            global_origin=self.global_origin + origin,
+            global_origin=self.global_origin,
             dimensions=self.dimensions,
         )
 
+    # def __call__(self, xyz):
+    #     xyz = np.array(xyz)
+    #     if len(xyz.shape) == 1:
+    #         xyz = xyz.reshape((1, -1))
+
+    #     distances = np.maximum(0,
+    #                         np.maximum(self.global_origin+self.origin - xyz,
+    #                                 xyz - self.global_maximum))
+    #     distance = np.linalg.norm(distances, axis=1)
+    #     distance[self.is_inside(xyz)] = -1
+    #     return distance
+
+    def __call__(self, xyz):
+        # Calculate center and half-extents of the box
+        center = (self.maximum + self.global_origin + self.origin) / 2
+        half_extents = (self.maximum - self.global_origin + self.origin) / 2
+
+        # Calculate the distance from point to center
+        offset = np.abs(xyz - center) - half_extents
+
+        # Inside distance: negative value based on the smallest penetration
+        inside_distance = np.min(half_extents - np.abs(xyz - center), axis=1)
+
+        # Outside distance: length of the positive components of offset
+        outside_distance = np.linalg.norm(np.maximum(offset, 0))
+
+        # If any component of offset is positive, we're outside
+        # Otherwise, we're inside and return the negative penetration distance
+        distance = np.zeros(xyz.shape[0])
+        mask = np.any(offset > 0, axis=1)
+        distance[mask] = outside_distance
+        distance[~mask] = -inside_distance[~mask]
+        return distance
+        # return outside_distance if np.any(offset > 0) else -inside_distance
+
     def get_value(self, name):
         ix, iy = self.name_map.get(name, (-1, -1))
         if ix == -1 and iy == -1:
@@ -319,7 +356,7 @@ def regular_grid(
         self,
         nsteps: Optional[Union[list, np.ndarray]] = None,
         shuffle: bool = False,
-        order: str = "C",
+        order: str = "F",
         local: bool = True,
     ) -> np.ndarray:
         """Get the grid of points from the bounding box
@@ -361,8 +398,8 @@ def regular_grid(
             rng.shuffle(locs)
         return locs
 
-    def cell_centers(self, order: str = "F") -> np.ndarray:
-        """Get the cell centers of a regular grid
+    def cell_centres(self, order: str = "F") -> np.ndarray:
+        """Get the cell centres of a regular grid
 
         Parameters
         ----------
@@ -372,7 +409,7 @@ def cell_centers(self, order: str = "F") -> np.ndarray:
         Returns
         -------
         np.ndarray
-            array of cell centers
+            array of cell centres
         """
         locs = self.regular_grid(order=order, nsteps=self.nsteps - 1)
 
@@ -434,7 +471,7 @@ def structured_grid(
         _cell_data = copy.deepcopy(cell_data)
         _vertex_data = copy.deepcopy(vertex_data)
         return StructuredGrid(
-            origin=self.global_origin,
+            origin=self.global_origin + self.origin,
             step_vector=self.step_vector,
             nsteps=self.nsteps,
             cell_properties=_cell_data,

LoopStructural/datatypes/_structured_grid.py

@@ -44,9 +44,9 @@ def vtk(self):
             z,
         )
         for name, data in self.properties.items():
-            grid[name] = data.flatten(order="F")
+            grid[name] = data.reshape((grid.n_points, -1), order="F")
         for name, data in self.cell_properties.items():
-            grid.cell_data[name] = data.flatten(order="F")
+            grid.cell_data[name] = data.reshape((grid.n_cells, -1), order="F")
         return grid
 
     def plot(self, pyvista_kwargs={}):
@@ -63,6 +63,34 @@ def plot(self, pyvista_kwargs={}):
         except ImportError:
             logger.error("pyvista is required for vtk")
 
+    @property
+    def cell_centres(self):
+        x = np.linspace(
+            self.origin[0] + self.step_vector[0] * 0.5,
+            self.maximum[0] + self.step_vector[0] * 0.5,
+            self.nsteps[0] - 1,
+        )
+        y = np.linspace(
+            self.origin[1] + self.step_vector[1] * 0.5,
+            self.maximum[1] - self.step_vector[1] * 0.5,
+            self.nsteps[1] - 1,
+        )
+        z = np.linspace(
+            self.origin[2] + self.step_vector[2] * 0.5,
+            self.maximum[2] - self.step_vector[2] * 0.5,
+            self.nsteps[2] - 1,
+        )
+        x, y, z = np.meshgrid(x, y, z, indexing="ij")
+        return np.vstack([x.flatten(order='f'), y.flatten(order='f'), z.flatten(order='f')]).T
+
+    @property
+    def nodes(self):
+        x = np.linspace(self.origin[0], self.maximum[0], self.nsteps[0])
+        y = np.linspace(self.origin[1], self.maximum[1], self.nsteps[1])
+        z = np.linspace(self.origin[2], self.maximum[2], self.nsteps[2])
+        x, y, z = np.meshgrid(x, y, z, indexing="ij")
+        return np.vstack([x.flatten(order='f'), y.flatten(order='f'), z.flatten(order='f')]).T
+
     def merge(self, other):
         if not np.all(np.isclose(self.origin, other.origin)):
             raise ValueError("Origin of grids must be the same")

LoopStructural/interpolators/_discrete_interpolator.py

@@ -63,6 +63,20 @@ def __init__(self, support, data={}, c=None, up_to_date=False):
         logger.info("Creating discrete interpolator with {} degrees of freedom".format(self.nx))
         self.type = InterpolatorType.BASE_DISCRETE
 
+    def set_nelements(self, nelements: int) -> int:
+        return self.support.set_nelements(nelements)
+
+    @property
+    def n_elements(self) -> int:
+        """Number of elements in the interpolator
+
+        Returns
+        -------
+        int
+            number of elements, positive
+        """
+        return self.support.n_elements
+
     @property
     def nx(self) -> int:
         """Number of degrees of freedom for the interpolator
@@ -161,6 +175,7 @@ def reset(self):
         """
         self.constraints = {}
         self.c_ = 0
+        self.regularisation_scale = np.ones(self.nx)
         logger.info("Resetting interpolation constraints")
 
     def add_constraints_to_least_squares(self, A, B, idc, w=1.0, name="undefined"):
@@ -737,3 +752,6 @@ def to_dict(self):
             **super().to_dict(),
             # 'region_function':self.region_function,
         }
+
+    def vtk(self):
+        return self.support.vtk({'c': self.c})

LoopStructural/interpolators/_finite_difference_interpolator.py

@@ -7,12 +7,37 @@
 from ..utils import get_vectors
 from ._discrete_interpolator import DiscreteInterpolator
 from ..interpolators import InterpolatorType
-
+from scipy.spatial import KDTree
 from LoopStructural.utils import getLogger
 
 logger = getLogger(__name__)
 
 
+def compute_weighting(grid_points, gradient_constraint_points, alpha=10.0, sigma=1.0):
+    """
+    Compute weights for second derivative regularization based on proximity to gradient constraints.
+
+    Parameters:
+        grid_points (ndarray): (N, 3) array of 3D coordinates for grid cells.
+        gradient_constraint_points (ndarray): (M, 3) array of 3D coordinates for gradient constraints.
+        alpha (float): Strength of weighting increase.
+        sigma (float): Decay parameter for Gaussian-like influence.
+
+    Returns:
+        weights (ndarray): (N,) array of weights for each grid point.
+    """
+    # Build a KDTree with the gradient constraint locations
+    tree = KDTree(gradient_constraint_points)
+
+    # Find the distance from each grid point to the nearest gradient constraint
+    distances, _ = tree.query(grid_points, k=1)
+
+    # Compute weighting function (higher weight for nearby points)
+    weights = 1 + alpha * np.exp(-(distances**2) / (2 * sigma**2))
+
+    return weights
+
+
 class FiniteDifferenceInterpolator(DiscreteInterpolator):
     def __init__(self, grid, data={}):
         """
@@ -44,6 +69,7 @@ def __init__(self, grid, data={}):
         )
 
         self.type = InterpolatorType.FINITE_DIFFERENCE
+        self.use_regularisation_weight_scale = False
 
     def setup_interpolator(self, **kwargs):
         """
@@ -76,20 +102,19 @@ def setup_interpolator(self, **kwargs):
         for key in kwargs:
             self.up_to_date = False
             if "regularisation" in kwargs:
-                self.interpolation_weights["dxy"] = 0.1 * kwargs["regularisation"]
-                self.interpolation_weights["dyz"] = 0.1 * kwargs["regularisation"]
-                self.interpolation_weights["dxz"] = 0.1 * kwargs["regularisation"]
-                self.interpolation_weights["dxx"] = 0.1 * kwargs["regularisation"]
-                self.interpolation_weights["dyy"] = 0.1 * kwargs["regularisation"]
-                self.interpolation_weights["dzz"] = 0.1 * kwargs["regularisation"]
+                self.interpolation_weights["dxy"] = kwargs["regularisation"]
+                self.interpolation_weights["dyz"] = kwargs["regularisation"]
+                self.interpolation_weights["dxz"] = kwargs["regularisation"]
+                self.interpolation_weights["dxx"] = kwargs["regularisation"]
+                self.interpolation_weights["dyy"] = kwargs["regularisation"]
+                self.interpolation_weights["dzz"] = kwargs["regularisation"]
             self.interpolation_weights[key] = kwargs[key]
         # either use the default operators or the ones passed to the function
         operators = kwargs.get(
             "operators", self.support.get_operators(weights=self.interpolation_weights)
         )
-        for k, o in operators.items():
-            self.assemble_inner(o[0], o[1], name=k)
 
+        self.use_regularisation_weight_scale = kwargs.get('use_regularisation_weight_scale', False)
         self.add_norm_constraints(self.interpolation_weights["npw"])
         self.add_gradient_constraints(self.interpolation_weights["gpw"])
         self.add_value_constraints(self.interpolation_weights["cpw"])
@@ -101,6 +126,8 @@ def setup_interpolator(self, **kwargs):
             upper_bound=kwargs.get('inequality_pair_upper_bound', np.finfo(float).eps),
             lower_bound=kwargs.get('inequality_pair_lower_bound', -np.inf),
         )
+        for k, o in operators.items():
+            self.assemble_inner(o[0], o[1], name=k)
 
     def copy(self):
         """
@@ -271,6 +298,11 @@ def add_gradient_constraints(self, w=1.0):
             self.add_constraints_to_least_squares(A, B, idc[inside, :], w=w, name="gradient")
             A = np.einsum("ij,ijk->ik", dip_vector.T, T)
             self.add_constraints_to_least_squares(A, B, idc[inside, :], w=w, name="gradient")
+            # self.regularisation_scale += compute_weighting(
+            #     self.support.nodes,
+            #     points[inside, : self.support.dimension],
+            #     sigma=self.support.nsteps[0] * 10,
+            # )
             if np.sum(inside) <= 0:
                 logger.warning(
                     f" {np.sum(~inside)} \
@@ -318,7 +350,24 @@ def add_norm_constraints(self, w=1.0):
             )
             # T*=np.product(self.support.step_vector)
             # T/=self.support.step_vector[0]
-
+            # indexes, inside2 = self.support.position_to_nearby_cell_indexes(
+            # points[inside, : self.support.dimension]
+            # )
+            # indexes = indexes[inside2, :]
+
+            # corners = self.support.cell_corner_indexes(indexes)
+            # node_indexes = corners.reshape(-1, 3)
+            # indexes = self.support.global_node_indices(indexes)
+            # self.regularisation_scale[indexes]  =10
+
+            self.regularisation_scale += compute_weighting(
+                self.support.nodes,
+                points[inside, : self.support.dimension],
+                sigma=self.support.nsteps[0] * 10,
+            )
+            # global_indexes = self.support.neighbour_global_indexes().T.astype(int)
+            # close_indexes =
+            # self.regularisation_scale[global_indexes[idc[inside,:].astype(int),]]=10
             w /= 3
             for d in range(self.support.dimension):
 
@@ -454,7 +503,11 @@ def assemble_inner(self, operator, w, name='regularisation'):
             a[inside, :],
             B[inside],
             idc[inside, :],
-            w=w,
+            w=(
+                self.regularisation_scale[idc[inside, 13].astype(int)] * w
+                if self.use_regularisation_weight_scale
+                else w
+            ),
             name=name,
         )
         return

LoopStructural/interpolators/_geological_interpolator.py

@@ -46,6 +46,15 @@ def __init__(self, data={}, up_to_date=False):
         self.dimensions = 3  # default to 3d
         self.support = None
 
+    @abstractmethod
+    def set_nelements(self, nelements: int) -> int:
+        pass
+
+    @property
+    @abstractmethod
+    def n_elements(self) -> int:
+        pass
+
     @property
     def data(self):
         return self._data