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Add polymer background energy term

Open mlund opened this issue 7 months ago • 0 comments

Add new energy term to implicitly describe the effect of grafted polymer chains to rigid molecules.

  • [ ] Add new energy term inheriting from Energy::EnergyTerm.
    • [ ] Add declarations for src/energy.h and definitions to new src/energy_polymer.cpp. This will speed up compile times.
    • [ ] Take a list of molecular molecule names and their radii, e.g.:
    energy:
      - implicit_polymer:
          molecules: ["colloid1", "colloid2"]
          radii: [20.0, 30.0]
          polymer: {stiffness: 20.0, length: 10, molarity: 0.1}
    
    • [ ] Take polymer details (stiffness, length, ...)
  • [ ] Add deterministic unit test of the energy term, e.g. using doctest in the .cpp file.
  • [ ] Add test to examples/ folder. This could be a box of spherical colloids. JanF will likely have reference data we can compare against.
  • [ ] Describe energy term in docs/_docs/energy.md
  • [ ] Add energy term to docs/schema.yml

mlund avatar Jul 08 '24 08:07 mlund