diff --git a/tools/replica/example/parse_ene.py b/tools/replica/example/parse_ene.py index 56b9328a6a..00cee08d68 100644 --- a/tools/replica/example/parse_ene.py +++ b/tools/replica/example/parse_ene.py @@ -15,16 +15,16 @@ for i in range(ntemps): logfn = '%s.%d' % (logfnprefix, i) with open(logfn, 'r') as of: lines = of.readlines() - + # extract relevant lines from logfile start = [lines.index(line) for line in lines if line.startswith(start_token)][0] lines = lines[(start+1) : ] stop = [lines.index(line) for line in lines if line.startswith(end_token)][0] lines = lines[:stop] - + # store the potential energies pe = [float(line.strip().split()[-1]) for line in lines] u_kn.append(pe) - + u_kn = np.array(u_kn) np.savetxt('ene.peptide', u_kn, fmt = '%5.5f') diff --git a/tools/replica/reorder_remd_traj.py b/tools/replica/reorder_remd_traj.py index 66e9489913..5f4f316b14 100644 --- a/tools/replica/reorder_remd_traj.py +++ b/tools/replica/reorder_remd_traj.py @@ -351,7 +351,7 @@ def get_canonical_logw(enefn, frametuple_dict, temps, nprod, writefreq, u_kln = np.zeros([ntemps, ntemps, nframes], float) for k in range(ntemps): u_kln[k] = np.outer(beta_k, u_kn[k]) - + # run pymbar and extract the free energies print("\nRunning pymbar...") mbar = pymbar.mbar.MBAR(u_kln, nframes_k, verbose = True) @@ -368,7 +368,7 @@ def get_canonical_logw(enefn, frametuple_dict, temps, nprod, writefreq, denom = f_k - beta_k[k] * u_kn[k,n] for l in range(ntemps): logw[l][k,n] = num - logsumexp(denom) - log_nframes - + return logw @@ -518,7 +518,7 @@ if __name__ == "__main__": # open all replica files for reading infobjs = [readwrite(i, "rb") for i in intrajfns] - + # open all byteindex files byte_inds = dict( (i, np.loadtxt(fn)) for i, fn in enumerate(byteindfns) )