GridGenerator

class openff.recharge.grids.GridGenerator[source]

Bases: object

A containing methods to generate the grids upon which the electrostatic potential of a molecule will be computed.

Methods

__init__()

generate(molecule, conformer, settings)

Generates a grid of points in a shell around a specified molecule in a given conformer according a set of settings.
__init__()
classmethod generate(molecule: Molecule, conformer: Quantity, settings: Union[LatticeGridSettings, MSKGridSettings]) → Quantity[source]

Generates a grid of points in a shell around a specified molecule in a given conformer according a set of settings.

Parameters

  • molecule – The molecule to generate the grid around.

  • conformer – The conformer of the molecule with shape=(n_atoms, 3).

  • settings – The settings which describe how the grid should be generated.

Return type

The coordinates of the grid with shape=(n_grid_points, 3).

classmethod generate(molecule: Molecule, conformer: Quantity, settings: Union[LatticeGridSettings, MSKGridSettings]) → Quantity[source]

Generates a grid of points in a shell around a specified molecule in a given conformer according a set of settings.

Parameters

  • molecule – The molecule to generate the grid around.

  • conformer – The conformer of the molecule with shape=(n_atoms, 3).

  • settings – The settings which describe how the grid should be generated.

Return type

The coordinates of the grid with shape=(n_grid_points, 3).