Merge pull request #2098 from RosettaCommons/roccomoretti/Transform_reporting_additions
Fixes to ligand scoring grid caching
While docking large ligands with multiple starting locations, I realized the ligand docking scoring grid caching wasn't working appropriately.
* Only the conformation and not the grid center was being hashed, which means for multiple starting locations you could get a grid from the cache that wasn't over any of your ligand.
* Const-correctness was not a thing in the scoring grid hierarchy, which meant that even if you get the correct caching key, the cached grid might not be what you want, as it might have been modified in the meantime. -- I attempted to impose const-correctness and proper copy-before-modifying semantics on the scoring grid.
While I was at it, I added more reporting functionality to the Transform mover, to recognize when the grid size is inadequate, and to recommend a grid size that's hopefully better. (Grid size recommendation are still somewhat "beta".)