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.