Sampling

The main classes users will generally interact with are Sampler and SampleContainer. Sampler contains a MCKernel to implement a specific MC algorithm to sample the Ensemble class as well as an MCUsher to generate step proposals for MC sampling. A MCBias can also be added to bias the system towards, for example, a given fugacity. SampleContainer contains relevant properties of the samples observed during MC sampling, such as occupancy, feature vector, energy, enthalpy, etc.

• Sampler
  • Sampler
• Sample Container