Merge pull request #3575 from RosettaCommons/vmullig/update_dump_trajectory_energy
Allow easy visualization of packing trajectories
A while back, Brian Coventry added a clever means of visualizing minimization trajectories: the DumpTrajectoryEnergy. This is a scoring term that sneakily writes out a PDB whenever it is called to evaluate derivatives. This pull request modifies this scoreterm so that it can also dump out scoring trajectories (e.g. to visualize the _ab initio_ application's sampling) or packing trajectories.
Tasks:
- [x] Correct the access to the options system. (Use proper options constructor).
- [x] Add XML setup.
- [x] Add option for "stride", so that we don't have to dump every function evaluation, but could do, for example, every 10th or 100th or 100th.
- ~~Add separate strides for packing, minimizing, and scoring.~~
- [x] Add support for scoring.
- [x] Add support for packing.
- [x] Errors if we try to interrupt a packing or minimizing trajectory (since there _are_ end-of-trajectory signals).
- [x] Fix unit test failure.
- [x] Fix integration test failure.
- [x] Integration test for packing.
- [x] Documentation: added here https://www.rosettacommons.org/docs/wiki/scripting_documentation/RosettaScripts/RosettaScripts#rosettascript-sections_scorefunctions_a-utility-scoreterm-for-trajectory-visualization.
- [x] Beauty.
This pull request also adds some configuration for the VSCode IDE, to make it work a bit more smoothly with Rosetta's massive codebase. Users should be able to navigate to the Rosetta/main/source directory and simply type "code ." to have full editing capabilities, with Intellisense and all that good stuff.