Refactor shell code into its own integrator
The shell and normal-mode code is hard to understand and need to be refactored. If it needs to be tightly coupled to force calculation then we need to decouple it. For example, rerun, minimize and tpi have all been implemented in their own integrator loop, and shells could do likewise. In that case there would not be an additional layer of functions wrapping do_force to understand and maintain.
#3 Updated by Prashanth Kanduri about 1 month ago
We are trying to move force calculation schedules into its own module for a longer term goal of being able to express modular schedules. #2574
We noticed that the shell code (which exists in
mdlib) is calling the
do_force(...) function. This movement is therefore introducing a cyclic dependency. A force calculation schedule uses components of the
mdlib module. If the shell code is also in the same module, then it would use components from
We were wondering if it could be considered to move the shell code into its own module.
Gerrit URL: https://gerrit.gromacs.org/#/c/9195/