diff --git a/safep/processing.py b/safep/processing.py index 65cd842..ae3bc29 100644 --- a/safep/processing.py +++ b/safep/processing.py @@ -133,19 +133,17 @@ def read_and_process(fepoutFiles, temperature, decorrelate, detectEQ): """ Read NAMD fepout files for a single calculation and carry out any decorrelation or equilibrium detection Arguments: files to parse, temperature, decorrelate (boolean, whether or not to use alchemlyb's decorrelation functions), detectEQ (boolean, whether or not to use alchemlyb's equilibrium detection) - Returns: u_nk, affix (a string that describes the data processing) + Returns: u_nk """ fepoutFiles = natsorted(fepoutFiles) u_nk = namd.extract_u_nk(fepoutFiles, temperature) - affix = "" - if detectEQ: - print("Detecting Equilibrium") - affix = f"{affix}_AutoEquilibrium" + print("Detecting Equilibrium (includes decorrelating)") u_nk = detect_equilibrium_u_nk(u_nk) - else: - affix = f"{affix}_HardEquilibrium" + elif decorrelate: + print(f"Decorrelating samples") + u_nk = decorrelate_u_nk(u_nk) return u_nk