search

vvoelz / biceps

Bayesian inference of conformational populations
https://github.com/vvoelz/biceps
Other
12 stars 3 forks source link

modification of Restraint.py #13

Closed yunhuige closed 6 years ago

yunhuige commented 6 years ago

try to remove or reassign functions in Structure.py

yunhuige commented 6 years ago

So far, almost everything about compute_sse and read_data go to separate restraint functions. The only one left is PF. One more thing, do we want to move those compute reference potential function to sampling class file?

yunhuige commented 6 years ago

Update: most functions were moved to child restraint class. Compute reference potentials functions are still in Restraint file.

yunhuige commented 6 years ago

The restraint class was completely re-written. I think it's time to close this issue for now.