import os import torch import math import numpy as np from equivariant_attention.from_se3cnn.SO3 import irr_repr, torch_default_dtype from equivariant_attention.from_se3cnn.cache_file import cached_dirpklgz from equivariant_attention.from_se3cnn.representations import SphericalHarmonics ################################################################################ # Solving the constraint coming from the stabilizer of 0 and e ################################################################################ def get_matrix_kernel(A, eps=1e-10): ''' Compute an orthonormal basis of the kernel (x_1, x_2, ...) A x_i = 0 scalar_product(x_i, x_j) = delta_ij :param A: matrix :return: matrix where each row is a basis vector of the kernel of A ''' _u, s, v = torch.svd(A) # A = u @ torch.diag(s) @ v.t() kernel = v.t()[s < eps] return kernel def get_matrices_kernel(As, eps=1e-10): ''' Computes the commun kernel of all the As matrices ''' return get_matrix_kernel(torch.cat(As, dim=0), eps) @cached_dirpklgz("%s/cache/trans_Q"%os.path.dirname(os.path.realpath(__file__))) def _basis_transformation_Q_J(J, order_in, order_out, version=3): # pylint: disable=W0613 """ :param J: order of the spherical harmonics :param order_in: order of the input representation :param order_out: order of the output representation :return: one part of the Q^-1 matrix of the article """ with torch_default_dtype(torch.float64): def _R_tensor(a, b, c): return kron(irr_repr(order_out, a, b, c), irr_repr(order_in, a, b, c)) def _sylvester_submatrix(J, a, b, c): ''' generate Kronecker product matrix for solving the Sylvester equation in subspace J ''' R_tensor = _R_tensor(a, b, c) # [m_out * m_in, m_out * m_in] R_irrep_J = irr_repr(J, a, b, c) # [m, m] return kron(R_tensor, torch.eye(R_irrep_J.size(0))) - \ kron(torch.eye(R_tensor.size(0)), R_irrep_J.t()) # [(m_out * m_in) * m, (m_out * m_in) * m] random_angles = [ [4.41301023, 5.56684102, 4.59384642], [4.93325116, 6.12697327, 4.14574096], [0.53878964, 4.09050444, 5.36539036], [2.16017393, 3.48835314, 5.55174441], [2.52385107, 0.2908958, 3.90040975] ] null_space = get_matrices_kernel([_sylvester_submatrix(J, a, b, c) for a, b, c in random_angles]) assert null_space.size(0) == 1, null_space.size() # unique subspace solution Q_J = null_space[0] # [(m_out * m_in) * m] Q_J = Q_J.view((2 * order_out + 1) * (2 * order_in + 1), 2 * J + 1) # [m_out * m_in, m] assert all(torch.allclose(_R_tensor(a, b, c) @ Q_J, Q_J @ irr_repr(J, a, b, c)) for a, b, c in torch.rand(4, 3)) assert Q_J.dtype == torch.float64 return Q_J # [m_out * m_in, m] def get_spherical_from_cartesian_torch(cartesian, divide_radius_by=1.0): ################################################################################################################### # ON ANGLE CONVENTION # # sh has following convention for angles: # :param theta: the colatitude / polar angle, ranging from 0(North Pole, (X, Y, Z) = (0, 0, 1)) to pi(South Pole, (X, Y, Z) = (0, 0, -1)). # :param phi: the longitude / azimuthal angle, ranging from 0 to 2 pi. # # the 3D steerable CNN code therefore (probably) has the following convention for alpha and beta: # beta = pi - theta; ranging from 0(South Pole, (X, Y, Z) = (0, 0, -1)) to pi(North Pole, (X, Y, Z) = (0, 0, 1)). # alpha = phi # ################################################################################################################### # initialise return array # ptsnew = np.hstack((xyz, np.zeros(xyz.shape))) spherical = torch.zeros_like(cartesian) # indices for return array ind_radius = 0 ind_alpha = 1 ind_beta = 2 cartesian_x = 2 cartesian_y = 0 cartesian_z = 1 # get projected radius in xy plane # xy = xyz[:,0]**2 + xyz[:,1]**2 r_xy = cartesian[..., cartesian_x] ** 2 + cartesian[..., cartesian_y] ** 2 # get second angle # version 'elevation angle defined from Z-axis down' spherical[..., ind_beta] = torch.atan2(torch.sqrt(r_xy), cartesian[..., cartesian_z]) # ptsnew[:,4] = np.arctan2(np.sqrt(xy), xyz[:,2]) # version 'elevation angle defined from XY-plane up' #ptsnew[:,4] = np.arctan2(xyz[:,2], np.sqrt(xy)) # spherical[:, ind_beta] = np.arctan2(cartesian[:, 2], np.sqrt(r_xy)) # get angle in x-y plane spherical[...,ind_alpha] = torch.atan2(cartesian[...,cartesian_y], cartesian[...,cartesian_x]) # get overall radius # ptsnew[:,3] = np.sqrt(xy + xyz[:,2]**2) if divide_radius_by == 1.0: spherical[..., ind_radius] = torch.sqrt(r_xy + cartesian[...,cartesian_z]**2) else: spherical[..., ind_radius] = torch.sqrt(r_xy + cartesian[...,cartesian_z]**2)/divide_radius_by return spherical def get_spherical_from_cartesian(cartesian): ################################################################################################################### # ON ANGLE CONVENTION # # sh has following convention for angles: # :param theta: the colatitude / polar angle, ranging from 0(North Pole, (X, Y, Z) = (0, 0, 1)) to pi(South Pole, (X, Y, Z) = (0, 0, -1)). # :param phi: the longitude / azimuthal angle, ranging from 0 to 2 pi. # # the 3D steerable CNN code therefore (probably) has the following convention for alpha and beta: # beta = pi - theta; ranging from 0(South Pole, (X, Y, Z) = (0, 0, -1)) to pi(North Pole, (X, Y, Z) = (0, 0, 1)). # alpha = phi # ################################################################################################################### if torch.is_tensor(cartesian): cartesian = np.array(cartesian.cpu()) # initialise return array # ptsnew = np.hstack((xyz, np.zeros(xyz.shape))) spherical = np.zeros(cartesian.shape) # indices for return array ind_radius = 0 ind_alpha = 1 ind_beta = 2 cartesian_x = 2 cartesian_y = 0 cartesian_z = 1 # get projected radius in xy plane # xy = xyz[:,0]**2 + xyz[:,1]**2 r_xy = cartesian[..., cartesian_x] ** 2 + cartesian[..., cartesian_y] ** 2 # get overall radius # ptsnew[:,3] = np.sqrt(xy + xyz[:,2]**2) spherical[..., ind_radius] = np.sqrt(r_xy + cartesian[...,cartesian_z]**2) # get second angle # version 'elevation angle defined from Z-axis down' spherical[..., ind_beta] = np.arctan2(np.sqrt(r_xy), cartesian[..., cartesian_z]) # ptsnew[:,4] = np.arctan2(np.sqrt(xy), xyz[:,2]) # version 'elevation angle defined from XY-plane up' #ptsnew[:,4] = np.arctan2(xyz[:,2], np.sqrt(xy)) # spherical[:, ind_beta] = np.arctan2(cartesian[:, 2], np.sqrt(r_xy)) # get angle in x-y plane spherical[...,ind_alpha] = np.arctan2(cartesian[...,cartesian_y], cartesian[...,cartesian_x]) return spherical def test_coordinate_conversion(): p = np.array([0, 0, -1]) expected = np.array([1, 0, 0]) assert get_spherical_from_cartesian(p) == expected return True def spherical_harmonics(order, alpha, beta, dtype=None): """ spherical harmonics - compatible with irr_repr and compose computation time: excecuting 1000 times with array length 1 took 0.29 seconds; executing it once with array of length 1000 took 0.0022 seconds """ #Y = [tesseral_harmonics(order, m, theta=math.pi - beta, phi=alpha) for m in range(-order, order + 1)] #Y = torch.stack(Y, -1) # Y should have dimension 2*order + 1 return SphericalHarmonics.get(order, theta=math.pi-beta, phi=alpha) def kron(a, b): """ A part of the pylabyk library: numpytorch.py at https://github.com/yulkang/pylabyk Kronecker product of matrices a and b with leading batch dimensions. Batch dimensions are broadcast. The number of them mush :type a: torch.Tensor :type b: torch.Tensor :rtype: torch.Tensor """ siz1 = torch.Size(torch.tensor(a.shape[-2:]) * torch.tensor(b.shape[-2:])) res = a.unsqueeze(-1).unsqueeze(-3) * b.unsqueeze(-2).unsqueeze(-4) siz0 = res.shape[:-4] return res.reshape(siz0 + siz1) def get_maximum_order_unary_only(per_layer_orders_and_multiplicities): """ determine what spherical harmonics we need to pre-compute. if we have the unary term only, we need to compare all adjacent layers the spherical harmonics function depends on J (irrep order) purely, which is dedfined by order_irreps = list(range(abs(order_in - order_out), order_in + order_out + 1)) simplification: we only care about the maximum (in some circumstances that means we calculate a few lower order spherical harmonics which we won't actually need) :param per_layer_orders_and_multiplicities: nested list of lists of 2-tuples :return: integer indicating maximum order J """ n_layers = len(per_layer_orders_and_multiplicities) # extract orders only per_layer_orders = [] for i in range(n_layers): cur = per_layer_orders_and_multiplicities[i] cur = [o for (m, o) in cur] per_layer_orders.append(cur) track_max = 0 # compare two (adjacent) layers at a time for i in range(n_layers - 1): cur = per_layer_orders[i] nex = per_layer_orders[i + 1] track_max = max(max(cur) + max(nex), track_max) return track_max def get_maximum_order_with_pairwise(per_layer_orders_and_multiplicities): """ determine what spherical harmonics we need to pre-compute. for pairwise interactions, this will just be twice the maximum order the spherical harmonics function depends on J (irrep order) purely, which is defined by order_irreps = list(range(abs(order_in - order_out), order_in + order_out + 1)) simplification: we only care about the maximum (in some circumstances that means we calculate a few lower order spherical harmonics which we won't actually need) :param per_layer_orders_and_multiplicities: nested list of lists of 2-tuples :return: integer indicating maximum order J """ n_layers = len(per_layer_orders_and_multiplicities) track_max = 0 for i in range(n_layers): cur = per_layer_orders_and_multiplicities[i] # extract orders only orders = [o for (m, o) in cur] track_max = max(track_max, max(orders)) return 2*track_max def precompute_sh(r_ij, max_J): """ pre-comput spherical harmonics up to order max_J :param r_ij: relative positions :param max_J: maximum order used in entire network :return: dict where each entry has shape [B,N,K,2J+1] """ i_distance = 0 i_alpha = 1 i_beta = 2 Y_Js = {} sh = SphericalHarmonics() for J in range(max_J+1): # dimension [B,N,K,2J+1] #Y_Js[J] = spherical_harmonics(order=J, alpha=r_ij[...,i_alpha], beta=r_ij[...,i_beta]) Y_Js[J] = sh.get(J, theta=math.pi-r_ij[...,i_beta], phi=r_ij[...,i_alpha], refresh=False) sh.clear() return Y_Js class ScalarActivation3rdDim(torch.nn.Module): def __init__(self, n_dim, activation, bias=True): ''' Can be used only with scalar fields [B, N, s] on last dimension :param n_dim: number of scalar fields to apply activation to :param bool bias: add a bias before the applying the activation ''' super().__init__() self.activation = activation if bias and n_dim > 0: self.bias = torch.nn.Parameter(torch.zeros(n_dim)) else: self.bias = None def forward(self, input): ''' :param input: [B, N, s] ''' assert len(np.array(input.shape)) == 3 if self.bias is not None: x = input + self.bias.view(1, 1, -1) else: x = input x = self.activation(x) return x