Query API#

This page provides a thorough review of how neighbor finding is structured in freud. It assumes knowledge at the level of the Finding Neighbors level of the tutorial; if you’re not familiar with using the query method with query arguments to find neighbors of points, please familiarize yourself with that section of the tutorial.

The central interface for neighbor finding is the freud.locality.NeighborQuery family of classes, which provide methods for dynamically finding neighbors given a freud.box.Box. The freud.locality.NeighborQuery class defines an abstract interface for neighbor finding that is implemented by its subclasses, namely the freud.locality.LinkCell and freud.locality.AABBQuery classes. These classes represent specific data structures used to accelerate neighbor finding. These two different methods have different performance characteristics, but in most cases freud.locality.AABBQuery performs at least as well as, if not better than, freud.locality.LinkCell and is entirely parameter free, so it is the default method of choice used internally in freud’s PairCompute classes.

In general, these data structures operate by constructing them using one set of points, after which they can be queried to efficiently find the neighbors of arbitrary other points using freud.locality.NeighborQuery.query().

Query Arguments#

The table below describes the set of valid query arguments.

Query Argument


Data type

Legal Values

Valid for


The type of query to perform (distance cutoff or number of neighbors)


‘none’, ‘ball’, ‘nearest’

freud.locality.AABBQuery, freud.locality.LinkCell


Maximum distance to find neighbors


r_max > 0

freud.locality.AABBQuery, freud.locality.LinkCell


Minimum distance to find neighbors


0 <= r_min < r_max

freud.locality.AABBQuery, freud.locality.LinkCell


Number of neighbors


num_neighbors > 0

freud.locality.AABBQuery, freud.locality.LinkCell


Whether or not to include neighbors with the same index in the array



freud.locality.AABBQuery, freud.locality.LinkCell


Initial search distance for sequence of ball queries


r_guess > 0



Scale factor for r_guess when not enough neighbors are found


scale > 1


Query Modes#

Ball Query (Distance Cutoff)#

A ball query finds all particles within a specified radial distance of the provided query points. This query is executed when mode='ball'. As described in the table above, this mode can be coupled with filters for a minimum distance (r_min) and/or self-exclusion (exclude_ii).

Nearest Neighbors Query (Fixed Number of Neighbors)#

A nearest neighbor query (sometimes called \(k\)-nearest neighbors) finds a desired number of neighbor points for each query point, ordered by distance to the query point. This query is executed when mode='nearest'. As described in the table above, this mode can be coupled with filters for a maximum distance (r_max), minimum distance (r_min), and/or self-exclusion (exclude_ii).

Mode Deduction#

The mode query argument specifies the type of query that is being performed, and it therefore governs how other arguments are interpreted. In most cases, however, the query mode can be deduced from the set of query arguments. Specifically, any query with the num_neighbors key set is assumed to be a query with mode='nearest'. One of num_neighbors or r_max must always be specified to form a valid set of query arguments. Specifying the mode key explicitly will ensure that querying behavior is consistent if additional query modes are added to freud.

Query Results#

Although they don’t typically need to be operated on directly, it can be useful to know a little about the objects returned by queries. The freud.locality.NeighborQueryResult stores the query_points passed to a query and returns neighbors for them one at a time (like any Python iterator). The primary goal of the result class is to support easy iteration and conversion to more persistent formats. Since it is an iterator, you can use any typical Python approach to consuming it, including passing it to list to build a list of the neighbors. For a more freud-friendly approach, you can use the toNeighborList method to convert the object into a freud freud.locality.NeighborList. Under the hood, the underlying C++ classes loop through candidate points and identifying neighbors for each query_point; this is the same process that occurs when Compute classes employ NeighborQuery objects for finding neighbors on-the-fly, but in that case it all happens on the C++ side.

Custom NeighborLists#

Thus far, we’ve mostly discussed NeighborLists as a way to persist neighbor information beyond a single query. In Using freud Efficiently, more guidance is provided on how you can use these objects to speed up certain uses of freud. However, these objects are also extremely useful because they provide a completely customizable way to specify neighbors to freud. Of particular note here is the freud.locality.NeighborList.from_arrays() factory function that allows you to make freud.locality.NeighborList objects by directly specifying the (i, j) pairs that should be in the list. This kind of explicit construction of the list enables custom analyses that would otherwise be impossible. For example, consider a molecular dynamics simulation in which particles only interact via extremely short-ranged patches on their surface, and that particles should only be considered bonded if their patches are actually interacting, irrespective of how close together the particles themselves are. This type of neighbor interaction cannot be captured by any normal querying mode, but could be constructed by the user and then fed to freud for downstream analysis.

Nearest Neighbor Asymmetry#

There is one important but easily overlooked detail associated with using query arguments with mode 'nearest'. Consider a simple example of three points on the x-axis located at -1, 0, and 2 (and assume the box is of dimensions \((100, 100, 100)\), i.e. sufficiently large that periodicity plays no role):

box = [100, 100, 100]
points = [[-1, 0, 0], [0, 0, 0], [2, 0, 0]]
query_args = dict(mode='nearest', num_neighbors=1, exclude_ii=True)
list(freud.locality.AABBQuery(box, points).query(points, query_args))
# Output: [(0, 1, 1), (1, 0, 1), (2, 1, 2)]

Evidently, the calculation is not symmetric. This feature of nearest neighbor queries can have unexpected side effects if a PairCompute is performed using distinct points and query_points and the two are interchanged. In such cases, users should always keep in mind that freud promises that every query_point will end up with num_neighbors points (assuming no hard cutoff r_max is imposed and enough points are present in the system). However, it is possible (and indeed likely) that any given point will have more or fewer than that many neighbors. This distinction can be particularly tricky for calculations that depend on vector directionality: freud imposes the convention that bond vectors always point from query_point to point, so users of calculations like PMFTs where directionality is important should keep this in mind.