diff --git a/modules/mol/alg/pymod/trajectory_analysis.py b/modules/mol/alg/pymod/trajectory_analysis.py index b445b02351775b92ba66cf80655f63610999569f..064135c32684bf0fcb6cc068e38673ae432fcb02 100644 --- a/modules/mol/alg/pymod/trajectory_analysis.py +++ b/modules/mol/alg/pymod/trajectory_analysis.py @@ -196,4 +196,20 @@ def DistRMSDFromTraj(t,sele,ref_sele,radius=7.0,average=False,seq_sep=4,first=0, LogError("Function needs numpy, but I could not import it.") raise +def AverageDistanceMatrixFromTraj(t,sele,first=0,last=-1): + try: + import numpy as npy + except ImportError: + LogError("Function needs numpy, but I could not import it.") + raise + n_atoms=sele.GetAtomCount() + M=npy.zeros([n_atoms,n_atoms]) + for i,a1 in enumerate(sele.atoms): + for j,a2 in enumerate(sele.atoms): + d=ost.mol.alg.AnalyzeDistanceBetwAtoms(t,a1.GetHandle(),a2.GetHandle())[first:last] + M[i,j]=npy.mean(d) + M[j,i]=npy.mean(d) + return M + + \ No newline at end of file