topology

Topology transformations

This module contains algorithms for initializing or transforming topologies.

Functions

convert_cell_representation	Converts between crystallographic lattice parameters and triclinic box vectors.
create_atoms	Generates initial particle positions for coarse-grained simulations.
reduce_box_vectors	Performs lattice reduction on box vectors.
unwrap	Globally unwraps particle positions.
unwrap_edge	Locally unwraps the positions of molecules at the edge of the simulation box.
wrap	Wraps particle positions back into the primary simulation cell.