Class MetaDynamicsAnalysis

This function figures out the grid from the ranges and the bins given the cfg. For each gaussian, add it to the previous gaussian sum for each grid point.

Converts data, usually read in from an exported plot result, to structures usable by the plot.

Parameters:

• bins (list or tuple) - The FES shape
• data - List of lists containing cv and FES values

Returns:

list of x and y values

Takes data used to plot FES values and converts it to a list of lists for exporting purposes.

Parameters:

• bins (list or tuple) - The FES shape
• edges (List of lists) - The x and y values for the plot
• FES (numpy.array) - The FES values for the plot

Returns:

List of lists containing cv and FES values

Write out the free energy distribution in a common way. The GUI utilizing this class needs to write out data from self.computeFES