You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
when I have a dcd/xtc that is part of a long simulation the first frame in the file should have a different time than 0.
Actual behaviour
the memory reader always assumes that the first frame has time 0. The code uses this
ts.time = self.ts.frame*self.dt
frame is the actual frame in the trajectory but not the current step in the simulation. For correct behavior we
have to add a offset. Adding a simple offset breaks a lot of unit-tests though so there seem to exist some subtle corner cases.
Currently version of MDAnalysis:
(run python -c "import MDAnalysis as mda; print(mda.__version__)")
mda-0.17.1-dev
The text was updated successfully, but these errors were encountered:
Expected behaviour
when I have a dcd/xtc that is part of a long simulation the first frame in the file should have a different time than 0.
Actual behaviour
the memory reader always assumes that the first frame has time 0. The code uses this
frame is the actual frame in the trajectory but not the current step in the simulation. For correct behavior we
have to add a offset. Adding a simple offset breaks a lot of unit-tests though so there seem to exist some subtle corner cases.
Currently version of MDAnalysis:
(run
python -c "import MDAnalysis as mda; print(mda.__version__)"
)mda-0.17.1-dev
The text was updated successfully, but these errors were encountered: