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Survival probability: Intermittency, Step, Residues, Overlapping SP Selection Example #2226
Survival probability: Intermittency, Step, Residues, Overlapping SP Selection Example #2226
Commits on Mar 21, 2019
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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.
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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.
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A test case that checks if all frames are loaded. This is the
border condition for "tau_max" and "step".
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The SP value of entire residues can be calculated, regardless
which atoms are found.
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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.
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Refactored intermittency: fewer nested blocks, giving the user access
to the selected IDs, using the selected IDs to verify the behaviour of the intermittency.
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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.
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An example covering the case with multiple references for the SP
analysis. This requires several runs and averaging.
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Commits on Apr 3, 2019
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Merge branch 'survival_probability' of https://github.com/bieniekmate…
…usz/mdanalysis into bieniekmateusz-survival_probability
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Commits on Apr 4, 2019
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Merge branch 'survival_probability' of https://github.com/bieniekmate…
…usz/mdanalysis into bieniekmateusz-survival_probability
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Commits on Apr 5, 2019
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Merge branch 'survival_probability' of github.com:bieniekmateusz/mdan…
…alysis into survival_probability
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