Colvars
Complete gradient tests for all CVCs
TODO: check that all existing CVCs have their gradients tested by standalone functional tests (using debugGradients) or otherwise. For vector CVCs or ones with implicit gradients, a test based on VMD scripts could be used (WIP).
Update: tentative list of CVCs that do not currently have a functional test (they are covered by regression tests).
- polar_theta
- polar_phi
- distance_xy
- aspath
- azpath
- gspath
- gzpath
- aspathCV
- azpathCV
- gspathCV
- gzpathCV
- linearCombination
Vector CVCs that will need a different testing mechanism:
- cartesian
- orientation
- distance_vec
Is it possible to implement a debugForces option similar to debugGradients? There should be a way to capture the forces from the atom groups, and compare them with the cvforce * (numerical gradients of each components of a colvarvalue).
The goal of this is to include CVCs with implicit gradients in the test, right? That sounds like a good idea.