How to Add a New Capping Method

Where do I Put a New Capping Method?

C++

C++ capping methods live in src/ghostfragment/capping. Each capping method should be implemented as a module (TODO: link to PluginPlay module). The name of the module should reflect the algorithm in the module. For example the SingleAtom module uses a single atom to cap all bonds. It is common C++ practice to name the source file based on the algorithm within it. So, the SingleAtom module lives in src/ghostfragment/capping/single_atom.cpp.

How do I Implement a New Capping Method?

C++

1. Once you know the name for module, add a corresponding DECLARE_MODULE statement to src/ghostfragment/capping/capping.hpp

2. Update load_modules in src/ghostfragment/capping/capping.hpp so that it loads your module.

3. If applicable, modify set_defaults in src/ghostfragment/capping.hpp so that it sets the default submodules for your new module.

4. In src/ghostfragment/capping/name_of_your_module.cpp create a new module satisfying the property type Capped<T>.