rgmol.grid.grid

class grid.grid(coords, center, grid_type, dV, coords_gc=None)

Constructs an atomic grid around a center. For contructing the grid properly around an atom, one should use create_atomic_grid

Parameters:

• coords (ndarray) – Array containing the spherical coordinates of each point of the grid

• center (ndarray) – The center of the grid

• grid_type (str) – The type of grid, should be atomic as cubic are deprecated

• dV (array) – The dV of each point used for integration

• coords_gc (array, optional) – The coordinates of the gauss-chebychev integration. This represents the coordinates between -1 and 1

Returns:

grid – grid object

Attributes:

• coords (ndarray)

• center (ndarray)

• grid_type (str)

• dV (array)

• coords_gc (array)

• number_points (int)

• xyz_coords (array)