NMpathAnalysis is a package to compute equilibrium and kinetic properties from n-dimensional time-series (trajectories).
See the jupyter notebook test/nm_path_analysis_testing.ipynb for examples
License: MIT License
1) When using clean_traj=False
with multiple trajectories, you call map_to_integers
on each trajectory separately:
Line 101 in d4be6ba
NMpathAnalysis/nmpath/auxfunctions.py
Line 284 in d4be6ba
Extra suggestion: you return m_dict
here:
Line 101 in d4be6ba
but use seq_map
(which luckily had been modified in place by map_to_integers
) eventually instead:
Line 107 in d4be6ba
2) When using coarse_macrostates=True
the original dtrajs are not copied and get modified:
Line 65 in d4be6ba
which is not great if you don't know about this and want to use the same dtrajs downstream...
3) You use **kwargs
:
Line 59 in d4be6ba
they don't actually get passed to anything, but cause trouble if you misspell the existing keyword arguments - there's no error, e.g. I kept misspelling clean_trajs
instead of clean_traj
and it took me a while to realize why my transition paths were coming out wrong.
4) fit
using list
dtrajs is 6x faster than with int64 numpy array, and 36x faster than with int32 numpy array -- it should convert arrays to lists.
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