diff --git a/mdpath/mdpath.py b/mdpath/mdpath.py index af0b96c..96cb950 100644 --- a/mdpath/mdpath.py +++ b/mdpath/mdpath.py @@ -56,8 +56,6 @@ def main(): -graphdist: Default distance for residues making up the graph (default: 5.0) - -digamma_correction: Use digamma correction for entropy calculation (default: False) - -numpath: Default number of top paths considered for clustering (default: 500) """ parser = argparse.ArgumentParser( @@ -127,21 +125,6 @@ def main(): default=500, ) - parser.add_argument( - "-digamma_correction", - dest="digamma_correction", - help="Use digamma correction for entropy calculation.", - required=False, - default=False, - ) - - parser.add_argument( - "-GMM", - dest="GMM", - help="Histograms are created using GMM instead of binning.", - required=False, - default=False, - ) parser.add_argument( "-chain", @@ -174,8 +157,6 @@ def main(): closedist = float(args.closedist) graphdist = float(args.graphdist) numpath = int(args.numpath) - digamma_correction = bool(args.digamma_correction) - GMM = bool(args.GMM) invert = bool(args.invert) # Prepare the trajectory for analysis @@ -224,7 +205,7 @@ def main(): # Calculate the mutual information and build the graph nmi_calc = NMICalculator( - df_all_residues, digamma_correction=digamma_correction, GMM=GMM, invert=invert + df_all_residues, invert=invert ) nmi_calc.entropy_df.to_csv("entropy_df.csv", index=False) nmi_calc.nmi_df.to_csv("nmi_df.csv", index=False)