plumitas.core

plumitas.core.read_colvar(filename='COLVAR', multi=0, unbiased=False)

Function that takes experimental data and gives us the dependent/independent variables for analysis.

Parameters:
  • filename (string) – Name of the COLVAR file to read in.
  • multi (int) – Tells the method to read 1 or more COLVAR files. Default falsy value (0) means read only 1 file.
  • unbiased (bool) – If True, adds a ‘weight’ column of all 1s.
Returns:

df – CVs and bias as columns, time as index.
Return type:

Pandas DataFrame
plumitas.core.read_hills(filename='HILLS')

Function that takes experimental data and gives us the dependent/independent variables for analysis.

Parameters:filename (string) – Name of the COLVAR file to read in.
Returns:df – CVs and bias as columns, time as index.
Return type:Pandas DataFrame