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Studer Gabriel authored
The idea is to make the backbone scoring consistent with the all atom scoring. Before, a BackboneList had to be provided for each scoring action. There were therefore two types of interactions: interactions towards the scoring environment and interactions within the BackboneList. Now, the BackboneList is set to the scoring environment before scoring. There are now ONLY interactions towards the environment. What remains is: profiling / documentation update Advantages: - If you want to score several loops at once, you have less mess to sort out which interactions are towards the environment and which ones are within the different loops. (And that was the main goal) - Consistent interface between backbone scoring, all atom scoring and SidechainReconstructor - Less code duplication. The env listeners do some precalculations. These precalculations had to be done for the actual loops as well.
Studer Gabriel authoredThe idea is to make the backbone scoring consistent with the all atom scoring. Before, a BackboneList had to be provided for each scoring action. There were therefore two types of interactions: interactions towards the scoring environment and interactions within the BackboneList. Now, the BackboneList is set to the scoring environment before scoring. There are now ONLY interactions towards the environment. What remains is: profiling / documentation update Advantages: - If you want to score several loops at once, you have less mess to sort out which interactions are towards the environment and which ones are within the different loops. (And that was the main goal) - Consistent interface between backbone scoring, all atom scoring and SidechainReconstructor - Less code duplication. The env listeners do some precalculations. These precalculations had to be done for the actual loops as well.