Add possibility for user-provided bond file - Githubissues

royallgroup / TCC

The Topological Cluster Classification algorithm

https://royallgroup.github.io/TCC/

GNU General Public License v3.0

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Add possibility for user-provided bond file #111

Open FTurci opened 5 years ago

FTurci commented 5 years ago

As discussed multiple times, the code would be even more useful if the ring statistics could be decoupled from the construction of the bond network.

Here is a possible design:

[ ] add a new box_type case (case 4)
[ ] add a new input parameter "bond_file" in the [Box] section for the user-provided bond network and default it to "None"
[ ] constrain the user-provided bond network syntax to exactly match the current bond file syntax
[ ] if bond_file == "None", construct the bond network; else read in the bond network.