are_entities_inside_box¶
- mdcraft.lib.cell.are_entities_inside_box(coordinates: np.ndarray[float_t] | 'unit.Quantity' | Q_, box_size: np.ndarray[float_t] | 'unit.Quantity' | Q_, *, n_dimensions: int | None = None) bool[source]¶
Checks whether all entities are within the bounds of a general parallelogram or triclinic box.
- Parameters:
- coordinatesnumpy.ndarray, openmm.unit.Quantity, or pint.Quantity
Coordinates \(\mathrm{r}\) of \(N\) entities.
Shape: \((N,d)\), where \(d\in\{2,3\}\) is the dimensionality.
Reference unit: \(\mathrm{nm}\).
- box_sizenumpy.ndarray, openmm.unit.Quantity, or pint.Quantity
Dimensions \((L_x,L_y[,L_z])\), lattice parameters \((a,b[,c,\alpha,\beta],\gamma)\), or box vectors \((\mathbf{a};\mathbf{b}[;\mathbf{c}])\).
Note
Lattice parameters should always be provided in an array without explicit units.
Shapes: \((d,)\) for dimensions, \((3,)\) (2D) or \((6,)\) (3D) for lattice parameters, or \((d,d)\) for box vectors.
Reference units: \(\mathrm{nm}\) for lengths and degrees (\(^\circ\)) for angles.
- n_dimensionsint, keyword-only, optional
Dimensionality of the box \(d\). Only used when box_size has shape \((3,)\).
Valid values:
2or3.
- Returns:
- all_insidebool
Whether all entities are inside the box.