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royallgroup / TCC

The Topological Cluster Classification algorithm
https://royallgroup.github.io/TCC/
GNU General Public License v3.0
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Bond cutoff documentation #6

Closed merrygoat closed 6 years ago

merrygoat commented 6 years ago

It should be made much more clear that the bond length cutoff still applies when the Voronoi construction is used to determine the bond network. One would naturally assume that this setting would have no effect if the Voronoi was used.

Perhaps fixed length cutoff should be turned off by default when the Voronoi bond detection is turned on?

merrygoat commented 6 years ago

The purpose of the cutoff even with the Voronoi enabled is to prevent unrealistic bonds as a result of very deformed Voronoi cells. While rare it seems feasible.

Anecdotally the Voronoi seems to rarely if ever generate bonds > 2.2 diameters

merrygoat commented 6 years ago

Documentation added to input parameters file.