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pele-python / pele

Python energy landscape explorer
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Hs wca interface #86

Closed kjs73 closed 10 years ago

kjs73 commented 10 years ago

This adds one common interface to access many combinations of cartesian / periodic with / without frozen particles with / without cell lists

js850 commented 10 years ago

This is a gigantic set of if blocks. Can we simplify it somehow?

kjs73 commented 10 years ago

Thanks for your feedback! It should be better now. Moving the array wrapping out of the constructor calls also made the if statement blocks smaller.

js850 commented 10 years ago

I changed how the comments were written to make things even shorter

kjs73 commented 10 years ago

Nice, now it almost fits on one page :)

js850 commented 10 years ago

what's the difference between HS_WCA, HS_WCASimple, HS_WCAFrozen, and HS_WCAPeriodicCellLists? It seems like they are all encompased by HS_WCA

kjs73 commented 10 years ago

In principle we would not need the others any more, this is true. I was not sure in how many places HS_WCAFrozen, and HS_WCAPeriodicCellLists are used, so I kept them for now. They could be removed.

kjs73 commented 10 years ago

Now there is only the HS_WCA interface left.

js850 commented 10 years ago

OK, I'm happy now. Should we merge it?

kjs73 commented 10 years ago

Yes, thank you!