Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

memory reader assumes all trajectories start at time 0 #1769

Open
kain88-de opened this issue Feb 4, 2018 · 3 comments
Open

memory reader assumes all trajectories start at time 0 #1769

kain88-de opened this issue Feb 4, 2018 · 3 comments

Comments

@kain88-de
Copy link
Member

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

        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

@orbeckst
Copy link
Member

@richardjgowers did you look at this issue in your recent MR reboot PR #2080?

@richardjgowers
Copy link
Member

Not looked at it yet, we could even try and slurp the time and add it as an Auxiliary or something..

@lilyminium lilyminium mentioned this issue Jun 5, 2020
6 tasks
@richardjgowers richardjgowers modified the milestones: 1.0, 2.0 Jun 6, 2020
@IAlibay IAlibay modified the milestones: 2.0, 1.0.2 Mar 10, 2021
@IAlibay IAlibay modified the milestones: 2.0, 3.0 May 4, 2021
@IAlibay
Copy link
Member

IAlibay commented May 4, 2021

After discussion on discord, this has been moved to a milestone for 3.0 (unless there's any disagreement with this change)

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Projects
None yet
Development

No branches or pull requests

4 participants