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Replace type based connectivity with index based connectivity #126

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Lun4m opened this issue Oct 5, 2021 · 1 comment
Open

Replace type based connectivity with index based connectivity #126

Lun4m opened this issue Oct 5, 2021 · 1 comment
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enhancement New feature or request refactor Code rewrite

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@Lun4m
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Lun4m commented Oct 5, 2021

Basically get rid networkx and use some sort of itp file.
@xinmeng2020 has the tools to set up writing all the info to the input h5 file, but it will be time consuming anyway.

This will allow for a better handiling of bonded interactions with the possibility of using different bonds, angles, etc for the same particle type.
It's important for cyclic groups, where you have to define different types for the atoms in cycle, and especially improper dihedrals because the atoms involved cannot be derived from a shortest path algorithm (I have to write a function myself to derive all paths of given length from one node).

@Lun4m Lun4m added enhancement New feature or request refactor Code rewrite labels Oct 5, 2021
@Lun4m Lun4m closed this as completed Oct 19, 2021
@Lun4m Lun4m reopened this Oct 19, 2021
@Lun4m Lun4m mentioned this issue Nov 16, 2021
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@Lun4m Lun4m linked a pull request Dec 10, 2021 that will close this issue
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@Lun4m
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Lun4m commented Feb 15, 2024

Implemented but missing documentation.

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Labels
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