# Using **freud** Efficiently#

The **freud** library is designed to be both fast and easy-to-use.
In many cases, the library’s performance is good enough that users don’t need to worry about their usage patterns.
However, in highly performance-critical applications (such as real-time visualization or on-the-fly calculations mid-simulation), uses can benefit from knowing the best ways to make use of **freud**.
This page provides some guidance on this topic.

## Reusing Locality Information#

Perhaps the most powerful method users have at their disposal for speeding up calculations is proper reuse of the data structures in `freud.locality`

.
As one example, consider using **freud** to calculate multiple neighbor-based quantities for the same set of data points.
It is important to recognize that internally, each time such a calculation is performed using a `(box, points)`

`tuple`

, the compute class is internally rebuilding a neighbor-finding accelerator such a `freud.locality.AABBQuery`

object and then using it to find neighbors:

```
# Behind the scenes, freud is essentially running
# freud.locality.AABBQuery(box, points).query(points, dict(r_max=5, exclude_ii=True))
# and feeding the result to the RDF calculation.
rdf = freud.density.RDF(bins=50, r_max=5)
rdf.compute(system=(box, points))
```

If users anticipate performing many such calculations on the same system of points, they can amortize the cost of rebuilding the `AABBQuery`

object by constructing it once and then passing it into multiple computations:

```
# Now, let's instead reuse the object for a pair of calculations:
nq = freud.locality.AABBQuery(box=box, points=points)
rdf = freud.density.RDF(bins=50, r_max=5)
rdf.compute(system=nq)
r_max = 4
orientations = np.array([[1, 0, 0, 0]] * num_points)
pmft = freud.pmft.PMFTXYZ(r_max, r_max, r_max, bins=100)
pmft.compute(system=nq, orientations=orientations)
```

This reuse can significantly improve performance in e.g. visualization contexts where users may wish to calculate a `bond order diagram`

and an `RDF`

at each frame, perhaps for integration with a visualization toolkit like OVITO.

A slightly different use-case would be the calculation of multiple quantities based on *exactly the same set of neighbors*.
If the user in fact expects to perform computations with the exact same pairs of neighbors (for example, to compute `freud.order.Steinhardt`

for multiple \(l\) values), then the user can further speed up the calculation by precomputing the entire `freud.NeighborList`

and storing it for future use.

```
r_max = 3
nq = freud.locality.AABBQuery(box=box, points=points)
nlist = nq.query(points, dict(r_max=r_max)).toNeighborList()
q6_arrays = []
for l in range(3, 6):
ql = freud.order.Steinhardt(l=l)
q6_arrays.append(ql.compute((box, points), neighbors=nlist).particle_order)
```

Notably, if the user calls a compute method with `compute(system=(box, points))`

, unlike in the examples above **freud** **will not construct** a `freud.locality.NeighborQuery`

internally because the full set of neighbors is completely specified by the `NeighborList`

.
In all these cases, **freud** does the minimal work possible to find neighbors, so judicious use of these data structures can substantially accelerate your code.

## Proper Data Inputs#

Minor speedups may also be gained from passing properly structured data to **freud**.
The package was originally designed for analyzing particle simulation trajectories, which are typically stored in single-precision binary formats.
As a result, the **freud** library also operates in single precision and therefore converts all inputs to single-precision.
However, NumPy will typically work in double precision by default, so depending on how data is streamed to **freud**, the package may be performing numerous data copies in order to ensure that all its data is in single-precision.
To avoid this problem, make sure to specify the appropriate data types (`numpy.float32`

) when constructing your NumPy arrays.