Outputs

Here we outline the output data structures for each of the packages classes.

WaterOrientationalRelaxation

WaterOrientationalRelaxation (WOR) data is returned per window timestep, which is stored in WaterOrientationalRelaxation.timeseries:

results = [
    [ # time t0
        <WOR_OH>, <WOR_HH>, <WOR_dip>
    ],
    [ # time t1
        <WOR_OH>, <WOR_HH>, <WOR_dip>
    ],
    ...
 ]

AngularDistribution

AngularDistribution (AD) data is returned per vector, which is stored in AngularDistribution.graph. In fact, AngularDistribution returns a histogram:

results = [
    [ # OH vector values
      # the values are order in this way: <x_axis  y_axis>
        <cos_theta0 ang_distr0>, <cos_theta1 ang_distr1>, ...
    ],
    [ # HH vector values
        <cos_theta0 ang_distr0>, <cos_theta1 ang_distr1>, ...
    ],
    [ # dip vector values
       <cos_theta0 ang_distr0>, <cos_theta1 ang_distr1>, ...
    ],
 ]

MeanSquareDisplacement

MeanSquareDisplacement (MSD) data is returned in a list, which each element represents a MSD value in its respective window timestep. Data is stored in MeanSquareDisplacement.timeseries:

results = [
     #MSD values orders by window timestep
        <MSD_t0>, <MSD_t1>, ...
 ]

SurvivalProbability

SurvivalProbability (SP) computes two lists: a list of taus (SurvivalProbability.tau_timeseries) and a list of the corresponding survival probabilities (SurvivalProbability.sp_timeseries).

results = [ tau1, tau2, …, tau_n ], [ sp_tau1, sp_tau2, …, sp_tau_n]

Additionally, a list SurvivalProbability.sp_timeseries_data, is provided which contains a list of all SPs calculated for each tau. This can be used to compute the distribution or time dependence of SP, etc.