You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
{{ message }}
This repository has been archived by the owner on Feb 25, 2019. It is now read-only.
Currently, the Ramachandran basis set files contain eigenvectors values over phi/psi. The knowledge how the discretization has been made (10 degree bins from -180 to 180) is in the code reading them. This is not good for extensibility because a person that wants to add new parameters now has to back-engineer the code and format their files accordingly.
It would be better to save the discretization / binning information (xbins, ybins) together with the data. In this way, the code is also compatible with data files that use different discretizations.
In order to sort the data into bins, consider using np.digitize.
This issue is not urgent.
The text was updated successfully, but these errors were encountered:
Currently, the Ramachandran basis set files contain eigenvectors values over phi/psi. The knowledge how the discretization has been made (10 degree bins from -180 to 180) is in the code reading them. This is not good for extensibility because a person that wants to add new parameters now has to back-engineer the code and format their files accordingly.
It would be better to save the discretization / binning information (xbins, ybins) together with the data. In this way, the code is also compatible with data files that use different discretizations.
In order to sort the data into bins, consider using
np.digitize
.This issue is not urgent.
The text was updated successfully, but these errors were encountered: