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

Survival probability: Intermittency, Step, Residues, Overlapping SP Selection Example #2226

Merged
merged 20 commits into from
Apr 6, 2019

Commits on Mar 21, 2019

  1. Added skipping frames that are not used in the Survival Probability a…

    …nalysis. Before, all frames were loaded (and selection was always applied). Now, the frames which are not used are not loaded, thus improving the performance. This only happens when the step is larger than the tau_max + 1.
    
    Test cases cover the situation where some frames are skipped. The test checks how many times the 'select_atoms' was called.
    
    This is to help with the large size MD simulations analysis.
    bieniekmateusz committed Mar 21, 2019
    Configuration menu
    Copy the full SHA
    0a24544 View commit details
    Browse the repository at this point in the history
  2. Use the same code for loading the frames regardless of whether the step

     was set up or not. Also, manually moving between the frames rather
     then using "for _ in trajectory[]". This removed unnecessary variables.
    bieniekmateusz committed Mar 21, 2019
    Configuration menu
    Copy the full SHA
    a0edf64 View commit details
    Browse the repository at this point in the history
  3. A test case that checks if all frames are loaded. This is the

    border condition for "tau_max" and "step".
    bieniekmateusz committed Mar 21, 2019
    Configuration menu
    Copy the full SHA
    a9abc50 View commit details
    Browse the repository at this point in the history
  4. Configuration menu
    Copy the full SHA
    036140a View commit details
    Browse the repository at this point in the history
  5. Configuration menu
    Copy the full SHA
    f45a005 View commit details
    Browse the repository at this point in the history
  6. The SP value of entire residues can be calculated, regardless

    which atoms are found.
    bieniekmateusz committed Mar 21, 2019
    Configuration menu
    Copy the full SHA
    91037bc View commit details
    Browse the repository at this point in the history
  7. Intermittency added with a simple implementation. Intermittency is taken

    as a gap: meaning that setting it to the value of 2 means that the atom
    id 7, when in the sequence 7,X,X,7, where X means absence, will be
    rewritten to 7,7,7,7. This way the intermittency does not affect the
    actual routines for SP calculation. The array of IDs should never
    be big so this should not add any significant computational time.
    bieniekmateusz committed Mar 21, 2019
    Configuration menu
    Copy the full SHA
    f9e829b View commit details
    Browse the repository at this point in the history
  8. Refactored intermittency: fewer nested blocks, giving the user access

    to the selected IDs, using the selected IDs to verify the behaviour of
    the intermittency.
    bieniekmateusz committed Mar 21, 2019
    Configuration menu
    Copy the full SHA
    91a1781 View commit details
    Browse the repository at this point in the history
  9. Configuration menu
    Copy the full SHA
    4dde01f View commit details
    Browse the repository at this point in the history
  10. Configuration menu
    Copy the full SHA
    ba79bcf View commit details
    Browse the repository at this point in the history
  11. The relationship between the intermittency and the window "step"

    parameter is complex and was accounted for here, together with new
    test cases. If necessary, we load extra frames for each window,
    to account for the borders: for the first and last frame in a window.
    bieniekmateusz committed Mar 21, 2019
    Configuration menu
    Copy the full SHA
    ff4d266 View commit details
    Browse the repository at this point in the history
  12. Configuration menu
    Copy the full SHA
    417d229 View commit details
    Browse the repository at this point in the history
  13. An example covering the case with multiple references for the SP

    analysis. This requires several runs and averaging.
    bieniekmateusz committed Mar 21, 2019
    Configuration menu
    Copy the full SHA
    3576984 View commit details
    Browse the repository at this point in the history

Commits on Apr 3, 2019

  1. Merge branch 'survival_probability' of https://github.com/bieniekmate…

    …usz/mdanalysis into bieniekmateusz-survival_probability
    orbeckst committed Apr 3, 2019
    Configuration menu
    Copy the full SHA
    4083378 View commit details
    Browse the repository at this point in the history
  2. Configuration menu
    Copy the full SHA
    b67a7da View commit details
    Browse the repository at this point in the history
  3. Configuration menu
    Copy the full SHA
    970e05b View commit details
    Browse the repository at this point in the history

Commits on Apr 4, 2019

  1. Merge branch 'survival_probability' of https://github.com/bieniekmate…

    …usz/mdanalysis into bieniekmateusz-survival_probability
    orbeckst committed Apr 4, 2019
    Configuration menu
    Copy the full SHA
    3a46b34 View commit details
    Browse the repository at this point in the history

Commits on Apr 5, 2019

  1. Configuration menu
    Copy the full SHA
    aaf30bc View commit details
    Browse the repository at this point in the history
  2. Merge branch 'survival_probability' of github.com:bieniekmateusz/mdan…

    …alysis into survival_probability
    bieniekmateusz committed Apr 5, 2019
    Configuration menu
    Copy the full SHA
    d2b4f08 View commit details
    Browse the repository at this point in the history
  3. Configuration menu
    Copy the full SHA
    657f918 View commit details
    Browse the repository at this point in the history