Align chains along z-axis when using system.Lattice
#107
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system.Lattice
assumes that the molecule backbone is aligned down the z-axis of the box, then translates molecules along the x and y direction to build up the lattice. This doesn't work if the compounds aren't initially aligned down the z-axis. This PR adds a hidden method toMolecule
which iterates over the mbuild compounds and translates them so that their backbone aligns with the z-axis. The backbone is defined as the line of best fit through the atomistic coordinates and uses cmelab/cmeutils#72 from cmeutils.