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Add polymer background energy term #453

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mlund opened this issue Jul 8, 2024 · 0 comments
Open
8 tasks

Add polymer background energy term #453

mlund opened this issue Jul 8, 2024 · 0 comments
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@mlund
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mlund commented Jul 8, 2024

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
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