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Topological Material Analysis 0.5
Analyse the structures of materials using tools from TDA
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Functions | |
| thread_safe_numba_call (func, *args, **kwargs) | |
| safe_dist_from_pts_periodic_boundaries_numba (A_, B_, M, m, axes, dim=3) | |
| safe_point_cloud_frechet_mean_numba (D, M, m, subsample=10, tol=0.001, maxiter=50) | |
| safe_flow_to_fmean_dist (flow, backbone, M, m) | |
| circular_max_flow (reeb) | |
| sphere_sample (n=100, seed=0) | |
| sample_matrix_grid (n=100, seed=0) | |
| canonical_matrix_grid () | |
| gramschmidt (A) | |
| make_cubic_to_res (cubic_grid, res_grid, nx, ny, nz) | |
| make_graph (grid, res_grid, nx, ny, nz, dim, M, m) | |
| make_graph_fast (grid, res_idxs, res_to_grid, grid_to_res, grid_to_cubic, cubic_to_grid, nx, ny, nz, dim, M, m) | |
| match_grids (new_grid, old_grid) | |
| match_graphs (old_to_new, old_graph) | |
| dist_from_pts_periodic_boundaries_pool (LIST) | |
| numba_dist (a, b) | |
| dist_from_pts_periodic_boundaries_numba (A_, B_, M, m, axes, dim=3) | |
| numba_dist_print (a, b) | |
| dist_from_pts_periodic_boundaries_numba_print (A_, B_, M, m, axes, dim=3) | |
| point_cloud_frechet_mean_numba (D, M, m, subsample=10, tol=0.001, maxiter=50) | |
| procustes_mean (p, D, M, m, tol=0.001, maxiter=50) | |
| frechet_mean_numba (D, initial_points, M, m, tol=0.001, maxiter=50) | |
| point_cloud_frechet_mean (D, M, m, subsample=10, tol=0.0001, maxiter=50) | |
| frechet_mean (D, initial_points, M, m, tol=0.0001, maxiter=50) | |
| estimate_radius (inputfile, backbone_atoms, flow_atoms, n_tmp_grid) | |
| Li_to_backbone_dist (Li, P, S, M, m) | |
| flow_to_fmean_dist (flow, backbone, M, m) | |
| preprocess_ions (fmean, backbone_t, ions, M, m) | |
| preprocess_PATHS (fmean, BACKBONE, PATHS, M, m) | |
| make_neigh (grid, p_graph, i_graph, f) | |
| make_neigh_ (grid, p_graph, i_graph, f) | |
| connect_lvl_sets_aux (i, n_c, C, grid, lvl_to_grid, REEB_GRAPH, norm, count) | |
Variables | |
| _numba_lock = threading.Lock() | |
| reeb_aux.canonical_matrix_grid | ( | ) |
| reeb_aux.circular_max_flow | ( | reeb | ) |
| reeb_aux.connect_lvl_sets_aux | ( | i, | |
| n_c, | |||
| C, | |||
| grid, | |||
| lvl_to_grid, | |||
| REEB_GRAPH, | |||
| norm, | |||
| count ) |
| reeb_aux.dist_from_pts_periodic_boundaries_numba | ( | A_, | |
| B_, | |||
| M, | |||
| m, | |||
| axes, | |||
| dim = 3 ) |
A,B -> array of pts (npts,dim), calcolo distanza d(a,b) per ogni a in A e b in B M -> array with upper bounds of the box (dim,) m -> array with lower bound of the box (dim,) axes -> array with the axes in which the boundary condition is applied dim -> dimension of the dataset
| reeb_aux.dist_from_pts_periodic_boundaries_numba_print | ( | A_, | |
| B_, | |||
| M, | |||
| m, | |||
| axes, | |||
| dim = 3 ) |
A,B -> array of pts (npts,dim), calcolo distanza d(a,b) per ogni a in A e b in B M -> array with upper bounds of the box (dim,) m -> array with lower bound of the box (dim,) axes -> array with the axes in which the boundary condition is applied dim -> dimension of the dataset
| reeb_aux.dist_from_pts_periodic_boundaries_pool | ( | LIST | ) |
| reeb_aux.estimate_radius | ( | inputfile, | |
| backbone_atoms, | |||
| flow_atoms, | |||
| n_tmp_grid ) |
| reeb_aux.flow_to_fmean_dist | ( | flow, | |
| backbone, | |||
| M, | |||
| m ) |
| reeb_aux.frechet_mean | ( | D, | |
| initial_points, | |||
| M, | |||
| m, | |||
| tol = 0.0001, | |||
| maxiter = 50 ) |
| reeb_aux.frechet_mean_numba | ( | D, | |
| initial_points, | |||
| M, | |||
| m, | |||
| tol = 0.001, | |||
| maxiter = 50 ) |
| reeb_aux.gramschmidt | ( | A | ) |
Applies the Gram-Schmidt method to A and returns Q and R, so Q*R = A.
| reeb_aux.Li_to_backbone_dist | ( | Li, | |
| P, | |||
| S, | |||
| M, | |||
| m ) |
| reeb_aux.make_cubic_to_res | ( | cubic_grid, | |
| res_grid, | |||
| nx, | |||
| ny, | |||
| nz ) |
| reeb_aux.make_graph | ( | grid, | |
| res_grid, | |||
| nx, | |||
| ny, | |||
| nz, | |||
| dim, | |||
| M, | |||
| m ) |
| reeb_aux.make_graph_fast | ( | grid, | |
| res_idxs, | |||
| res_to_grid, | |||
| grid_to_res, | |||
| grid_to_cubic, | |||
| cubic_to_grid, | |||
| nx, | |||
| ny, | |||
| nz, | |||
| dim, | |||
| M, | |||
| m ) |
| reeb_aux.make_neigh | ( | grid, | |
| p_graph, | |||
| i_graph, | |||
| f ) |
| reeb_aux.make_neigh_ | ( | grid, | |
| p_graph, | |||
| i_graph, | |||
| f ) |
| reeb_aux.match_graphs | ( | old_to_new, | |
| old_graph ) |
| reeb_aux.match_grids | ( | new_grid, | |
| old_grid ) |
| reeb_aux.numba_dist | ( | a, | |
| b ) |
A,B -> array of pts (npts,dim), calcolo distanza d(a_i,b_j) per ogni a_i in a e b_j in b
| reeb_aux.numba_dist_print | ( | a, | |
| b ) |
A,B -> array of pts (npts,dim), calcolo distanza d(a_i,b_j) per ogni a_i in a e b_j in b
| reeb_aux.point_cloud_frechet_mean | ( | D, | |
| M, | |||
| m, | |||
| subsample = 10, | |||
| tol = 0.0001, | |||
| maxiter = 50 ) |
| reeb_aux.point_cloud_frechet_mean_numba | ( | D, | |
| M, | |||
| m, | |||
| subsample = 10, | |||
| tol = 0.001, | |||
| maxiter = 50 ) |
| reeb_aux.preprocess_ions | ( | fmean, | |
| backbone_t, | |||
| ions, | |||
| M, | |||
| m ) |
| reeb_aux.preprocess_PATHS | ( | fmean, | |
| BACKBONE, | |||
| PATHS, | |||
| M, | |||
| m ) |
| reeb_aux.procustes_mean | ( | p, | |
| D, | |||
| M, | |||
| m, | |||
| tol = 0.001, | |||
| maxiter = 50 ) |
| reeb_aux.safe_dist_from_pts_periodic_boundaries_numba | ( | A_, | |
| B_, | |||
| M, | |||
| m, | |||
| axes, | |||
| dim = 3 ) |
Thread-safe wrapper for dist_from_pts_periodic_boundaries_numba
| reeb_aux.safe_flow_to_fmean_dist | ( | flow, | |
| backbone, | |||
| M, | |||
| m ) |
Thread-safe wrapper for flow_to_fmean_dist
| reeb_aux.safe_point_cloud_frechet_mean_numba | ( | D, | |
| M, | |||
| m, | |||
| subsample = 10, | |||
| tol = 0.001, | |||
| maxiter = 50 ) |
Thread-safe wrapper for point_cloud_frechet_mean_numba
| reeb_aux.sample_matrix_grid | ( | n = 100, | |
| seed = 0 ) |
| reeb_aux.sphere_sample | ( | n = 100, | |
| seed = 0 ) |
| reeb_aux.thread_safe_numba_call | ( | func, | |
| * | args, | ||
| ** | kwargs ) |
Wrapper to ensure thread-safe execution of Numba functions
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protected |