Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-Tuning Particle Swarm Optimization
Here I am editing a behavior of the read_cg_itp function, which not does not modify the namespace argument in place but returns a data structure. This enables testing. I have also separated the reading part of the function and the validation tests, aways for testing purposes.
Eventually I think that itp dictionary should be a data struture by itself with dedicated methods.
Here I am editing a behavior of the read_cg_itp function, which not does not modify the namespace argument in place but returns a data structure. This enables testing. I have also separated the reading part of the function and the validation tests, aways for testing purposes.
Eventually I think that itp dictionary should be a data struture by itself with dedicated methods.