ICODE-ADC/lammps
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some more whitespace cleanup

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This commit is contained in:
Axel Kohlmeyer
2019-09-17 16:10:14 -04:00
parent fd63b08f99
commit 28b634f20d
2 changed files with 6 additions and 6 deletions
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6
tools/replica/reorder_remd_traj.py
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@ -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) )