コード例 #1
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ファイル: test_grids.py プロジェクト: ybw202056/dftbplus
 def test_get_subgrid_ranges_subgrid_too_big(self):
     grid1 = grids.Grid(origin=[1.0, 2.0],
                        basis=[[1.0, 0.0], [1.0, 1.0]],
                        ranges=[[-3, 4], [-2, 8]])
     grid2 = grids.Grid(origin=[4.0, 3.0],
                        basis=[[1.0, 0.0], [1.0, 1.0]],
                        ranges=[[-2, 3], [-2, 2]])
     with self.assertRaises(ValueError):
         subranges = grid1.get_subgrid_ranges(grid2)
コード例 #2
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ファイル: test_grids.py プロジェクト: ybw202056/dftbplus
 def test_get_subgrid_ranges_incompatible_gridvecs(self):
     '''Getting subgrid ranges for incompatible gridvecs'''
     grid1 = grids.Grid(origin=[1.0, 2.0],
                        basis=[[1.0, 0.0], [1.0, 1.0]],
                        ranges=[[-3, 4], [-2, 8]])
     grid2 = grids.Grid(origin=[4.1, 3.0],
                        basis=[[1.0, 0.1], [1.0, 1.0]],
                        ranges=[[-2, 2], [-2, 2]])
     with self.assertRaises(ValueError):
         subranges = grid1.get_subgrid_ranges(grid2)
コード例 #3
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ファイル: test_grids.py プロジェクト: ybw202056/dftbplus
 def test_get_subgrid_ranges(self):
     '''Getting subranges'''
     grid1 = grids.Grid(origin=[1.0, 2.0],
                        basis=[[1.0, 0.0], [1.0, 1.0]],
                        ranges=[[-3, 4], [-2, 8]])
     grid2 = grids.Grid(origin=[4.0, 3.0],
                        basis=[[1.0, 0.0], [1.0, 1.0]],
                        ranges=[[-2, 2], [-2, 2]])
     subranges = grid1.get_subgrid_ranges(grid2)
     true_subranges = np.array([[0, 4], [-1, 3]])
     self.assertTrue(np.all(subranges == true_subranges))
コード例 #4
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ファイル: test_grids.py プロジェクト: ybw202056/dftbplus
 def test_get_subgrid_dataview_modifying_data(self):
     grid1 = grids.Grid(origin=[1.0, 2.0],
                        basis=[[1.0, 0.0], [1.0, 1.0]],
                        ranges=[[-3, 4], [-2, 8]])
     data1 = np.arange(7 * 10).reshape((7, 10))
     griddata = grids.GridData(grid1, data1)
     grid2 = grids.Grid(origin=[4.0, 3.0],
                        basis=[[1.0, 0.0], [1.0, 1.0]],
                        ranges=[[-2, 2], [-2, 2]])
     data2 = griddata.get_subgrid_dataview(grid2)
     data2 *= 2
     diff = np.max(np.abs(data2 - griddata.data[3:7, 1:5]))
     self.assertLess(diff, FLOAT_TOLERANCE)
コード例 #5
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ファイル: test_grids.py プロジェクト: ybw202056/dftbplus
 def test_get_intersection_grid(self):
     grid1 = grids.Grid(origin=[8.0, 8.0],
                        basis=[[1.0, 0.0], [1.0, 1.0]],
                        ranges=[[-3, 6], [-3, 7]])
     grid2 = grids.Grid(origin=[16.0, 6.0],
                        basis=[[1.0, 0.0], [0.0, 1.0]],
                        ranges=[[-3, 7], [-4, 8]])
     intersec = grid1.get_intersection_grid(grid2)
     self.assertTrue(
         np.all(np.abs(intersec.origin - grid1.origin) < FLOAT_TOLERANCE))
     self.assertTrue(
         np.all(np.abs(intersec.basis - grid1.basis) < FLOAT_TOLERANCE))
     self.assertTrue(np.all(intersec.ranges == [[-1, 6], [-3, 6]]))
コード例 #6
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ファイル: test_grids.py プロジェクト: tranas-open/dftbXT
 def test_get_gridpoints_grid(self):
     grid = grids.Grid(origin=[8.0, 8.0],
                       basis=[[1.0, 0.0], [1.0, 1.0]],
                       ranges=[[-2, 0], [-1, 1]])
     gridpoints = grid.get_gridpoints(coordtype=grids.GRID_COORD)
     true_gridpoints = np.array([[-2, -1], [-2, 0], [-1, -1], [-1, 0]])
     self.assertTrue(np.all(gridpoints == true_gridpoints))
コード例 #7
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ファイル: test_grids.py プロジェクト: ybw202056/dftbplus
 def test_get_gridpoints_cartesian(self):
     grid = grids.Grid(origin=[8.0, 8.0],
                       basis=[[1.0, 0.0], [1.0, 1.0]],
                       ranges=[[-2, 0], [-1, 1]])
     gridpoints = grid.get_gridpoints(coordtype=grids.CARTESIAN_COORD)
     true_gridpoints = np.array([[5.0, 7.0], [6.0, 8.0],
                                 [6.0, 7.0], [7.0, 8.0]])
     diff = np.max(abs(gridpoints - true_gridpoints))
     self.assertLess(diff, FLOAT_TOLERANCE)
コード例 #8
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 def test_cartesian_to_gridcoord_3d(self):
     '''Cartesian to grid coordinate in 3D'''
     grid = grids.Grid(origin=[1.0, 2.0, -3.0],
                       basis=[[0.1, 0.0, 0.0], [-0.4, 0.1, 0.0],
                              [0.2, -0.3, 0.5]],
                       ranges=[[0, 7], [-5, 10], [3, 13]])
     gridcoords = grid.cartesian_to_gridcoord([1.9, -0.5, 1.5])
     true_gridcoords = np.array([-1, 2, 9])
     self.assertTrue(np.all(gridcoords == true_gridcoords))
コード例 #9
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ファイル: test_grids.py プロジェクト: ybw202056/dftbplus
 def test_get_interpolated_value_gc_coord_outside(self):
     grid1 = grids.Grid(origin=[1.0, 2.0],
                        basis=[[1.0, 0.0], [1.0, 1.0]],
                        ranges=[[-3, 4], [-2, 8]])
     data1 = np.arange(7 * 10).reshape((7, 10))
     griddata = grids.GridData(grid1, data1)
     gridcoords = np.array([[-3, -2], [3, 8]])
     data = griddata.get_interpolated_value_gc(gridcoords)
     true_data = np.array([0, 0])
     self.assertTrue(np.all(data == true_data))
コード例 #10
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ファイル: test_grids.py プロジェクト: ybw202056/dftbplus
 def test_gridcoord_to_cartesian_3d(self):
     '''Grid to cartesian coordinate in 3D'''
     grid = grids.Grid(
         origin=[1.0, 2.0, -3.0],
         basis=[[0.1, 0.0, 0.0], [-0.4, 0.1, 0.0], [0.2, -0.3, 0.5]],
         ranges=[[0, 7], [-5, 10], [3, 13]])
     coords = grid.gridcoord_to_cartesian([[-1, 2, 9], [-2, 4, 18]])
     true_coords = np.array([[1.9, -0.5, 1.5], [2.8, -3.0, 6.0]])
     diff = np.max(np.abs(coords - true_coords))
     self.assertLess(diff, FLOAT_TOLERANCE)
コード例 #11
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ファイル: test_grids.py プロジェクト: tranas-open/dftbXT
 def test_cartesian_to_gridcoord_3d(self):
     '''Cartesian to grid coordinate in 3D'''
     grid = grids.Grid(origin=[1.0, 2.0, -3.0],
                       basis=[[0.1, 0.0, 0.0], [-0.4, 0.1, 0.0],
                              [0.2, -0.3, 0.5]],
                       ranges=[[0, 7], [-5, 10], [3, 13]])
     gridcoords = grid.cartesian_to_gridcoord([1.9, -0.5, 1.5])
     true_gridcoords = np.array([-1.0, 2.0, 9.0])
     diff = np.max(np.abs(gridcoords - true_gridcoords))
     self.assertLess(diff, FLOAT_TOLERANCE)
コード例 #12
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ファイル: test_grids.py プロジェクト: tranas-open/dftbXT
 def test_get_corners_gridcoord(self):
     '''Getting the corners of in grid coordinates'''
     grid = grids.Grid(origin=[1.0, 2.0, -3.0],
                       basis=[[0.1, 0.0, 0.0], [-0.4, 0.15, 0.0],
                              [0.2, -0.3, 0.5]],
                       ranges=[[0, 7], [-5, 10], [3, 13]])
     corners = grid.get_corners(coordtype=grids.GRID_COORD)
     true_corners = np.array([[0, -5, 3], [0, -5, 13], [0, 10, 3],
                              [0, 10, 13], [7, -5, 3], [7, -5, 13],
                              [7, 10, 3], [7, 10, 13]])
     self.assertTrue(np.all(corners == true_corners))
コード例 #13
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ファイル: test_grids.py プロジェクト: tranas-open/dftbXT
 def test_get_corners_cartesian(self):
     '''Getting the corners in Cartesian coordinates'''
     grid = grids.Grid(origin=[1.0, 2.0, -3.0],
                       basis=[[0.1, 0.0, 0.0], [-0.4, 0.15, 0.0],
                              [0.2, -0.3, 0.5]],
                       ranges=[[0, 7], [-5, 10], [3, 13]])
     corners = grid.get_corners(coordtype=grids.CARTESIAN_COORD)
     true_corners = np.array([[3.6, 0.35, -1.5], [5.6, -2.65, 3.5],
                              [-2.4, 2.6, -1.5], [-0.4, -0.4, 3.5],
                              [4.3, 0.35, -1.5], [6.3, -2.65, 3.5],
                              [-1.7, 2.6, -1.5], [0.3, -0.4, 3.5]])
     diff = np.max(np.abs(corners - true_corners))
     self.assertLess(diff, FLOAT_TOLERANCE)
コード例 #14
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ファイル: test_grids.py プロジェクト: ybw202056/dftbplus
 def test_get_interpolated_value_cartesian(self):
     grid1 = grids.Grid(origin=[1.0, 2.0],
                        basis=[[1.0, 0.0], [1.0, 1.0]],
                        ranges=[[-3, 4], [-2, 8]])
     data1 = np.arange(7 * 10).reshape((7, 10))
     griddata = grids.GridData(grid1, data1)
     cartesians = grid1.gridcoord_to_cartesian([[-3, -2], [3, 8]])
     # Perturb cartesians. Obtained value must be the same as we would have
     # get for the unperturbed ones.
     cartesians += 0.1
     data = griddata.get_interpolated_value(cartesians,
                                            coordtype=grids.CARTESIAN_COORD)
     true_data = np.array([0, 0])
     self.assertTrue(np.all(data == true_data))