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refactoring HydrogenBondAnalysis #2238
Is your feature request related to a problem? Please describe.
Describe the solution you'd like
The data structures should be clean, see #2177 for a discussion.
Describe alternatives you've considered
Currently there are two PRs with different solutions
Do you think there is a way that you can build/refactor WaterBridgeAnalysis on the new class?
I think we are starting a discussion about what the API of a new HydrogenBondAnalysis ought to look like so things would likely change. But you would think that you could – in principle – work with the new class? And do you think that would actually have the time to do it if necessary?
@orbeckst I guess the major obstacle is the underlying data structure. In wba, the data is stored as a network to represent the nature of the water network, so the analysis part acts upon the underlying network data structure.
for frame in frames: find_hb(sele1, sele2)
whereas wba works as:
for frame in frames: find_hb(sele1, sele2) find_hb(sele1, water1) for water_no in number_of_water: find_hb(water[water_no], sele2) find_hb(water[water_no], water[water_no+1])
So the only common part is find_hb(sele1, sele2), which is only 3 lines in the current PR.
referenced this issue
Apr 18, 2019