sportran.md.mdsample

Classes

MDSample([traj, spectr, psd, freqs, DT_FS])

An MDSample object contains all the information that represent a single and unique Molecular Dynamics sample. For example it may contain: - a trajectory (any N-dim time series in real space) - its spectrum (the Fourier transform) - its Power Spectral Density (aka periodogram) - ... All the information contained in this object is always consistent, i.e. it represents a single MD sample. Any operation that alters any of the sample's properties should create a new MDSample object, in order to preserve the 1:1 correspondence among the sample's attributes.