Convergence analysis¶
This module contains building blocks that perform a specific convergence analysis. They typically operate on lists of raw data and run estimators on these data sets.
API Reference¶
This submodule includes these convergence functions:
- alchemlyb.convergence.forward_backward_convergence(df_list, estimator='mbar', num=10)¶
Forward and backward convergence of the free energy estimate.
Generate the free energy estimate as a function of time in both directions, with the specified number of equally spaced points in the time. For example, setting num to 10 would give the forward convergence which is the free energy estimate from the first 10%, 20%, 30%, … of the data. The Backward would give the estimate from the last 10%, 20%, 30%, … of the data.
- Parameters
- Returns
The DataFrame with convergence data.
Forward Forward_Error Backward Backward_Error data_fraction 0 3.016442 0.052748 3.065176 0.051036 0.1 1 3.078106 0.037170 3.078567 0.036640 0.2 2 3.072561 0.030186 3.047357 0.029775 0.3 3 3.048325 0.026070 3.057527 0.025743 0.4 4 3.049769 0.023359 3.037454 0.023001 0.5 5 3.034078 0.021260 3.040484 0.021075 0.6 6 3.043274 0.019642 3.032495 0.019517 0.7 7 3.035460 0.018340 3.036670 0.018261 0.8 8 3.042032 0.017319 3.046597 0.017233 0.9 9 3.044149 0.016405 3.044385 0.016402 1.0
- Return type
DataFrame
New in version 0.6.0.