mbuild_polybuild.aa_functional_groups.ptp.PTP.particles_in_range¶

PTP.particles_in_range(compound, dmax, max_particles=20, particle_kdtree=None, particle_array=None)¶

Find particles within a specified range of another particle.

Parameters:

compound (mb.Compound) – Reference particle to find other particles in range of
dmax (float) – Maximum distance from ‘compound’ to look for Particles
max_particles (int, optional, default=20) – Maximum number of Particles to return
particle_kdtree (mb.PeriodicKDTree, optional) – KD-tree for looking up nearest neighbors. If not provided, a KD- tree will be generated from all Particles in self
particle_array (np.ndarray, shape=(n,), dtype=mb.Compound, optional) – Array of possible particles to consider for return. If not provided, this defaults to all Particles in self

Returns:

Particles in range of compound according to user-defined limits

Return type:

np.ndarray, shape=(n,), dtype=mb.Compound