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

Add movie-making scripts #96

Open
wants to merge 5 commits into
base: master
Choose a base branch
from
Open

Add movie-making scripts #96

wants to merge 5 commits into from

Conversation

jchodera
Copy link
Member

I've added a movie-making script so @bas-rustenburg can see if I've made some sort of proton indexing error.

@codecov-io
Copy link

codecov-io commented Jul 12, 2017

Codecov Report

Merging #96 into master will decrease coverage by 6.79%.
The diff coverage is n/a.

Impacted file tree graph

@@            Coverage Diff            @@
##           master      #96     +/-   ##
=========================================
- Coverage   72.26%   65.46%   -6.8%     
=========================================
  Files          35       19     -16     
  Lines        3897     2951    -946     
=========================================
- Hits         2816     1932    -884     
+ Misses       1081     1019     -62
Impacted Files Coverage Δ
protons/tests/test_explicit.py 84.43% <0%> (-11.3%) ⬇️
protons/tests/test_integrators.py 69.56% <0%> (-9.65%) ⬇️
protons/tests/test_ligands.py 29.72% <0%> (-1.25%) ⬇️
protons/tests/test_record.py 93.22% <0%> (ø) ⬆️
protons/__init__.py 100% <0%> (ø) ⬆️
protons/app/metadatareporter.py
protons/tests/test_simulation.py
protons/app/cnstphgbforces.py
protons/app/topology.py
protons/app/calibration.py
... and 33 more

Continue to review full report at Codecov.

Legend - Click here to learn more
Δ = absolute <relative> (impact), ø = not affected, ? = missing data
Powered by Codecov. Last update 20c236f...013191e. Read the comment docs.

@jchodera jchodera changed the title [WIP] Add movie-making scripts Add movie-making scripts Jul 18, 2017
@jchodera
Copy link
Member Author

@bas-rustenburg : I've updated my movie-making scripts. It would be great to instead work these into something we could more easily automate for making movies, and this may or may not be a stand-alone script. With pymol installed via conda, it might be possible to call PyMOL from Python to make these movies rather than the other way around. Or we could figure out how to use nglview, which seems to be much more modern.

@jchodera
Copy link
Member Author

Note that I haven't had a chance to update these movie making scripts to use your new format for proton_states, so it might be useful to keep these scripts around and start from scratch with nglview.

Take away messages:

  • Pausing the trajectory to fade the proton in and out is a good way to call attention to the protonation state action
  • For the complex, rendering just the ligand and titratable residues is probably the best bet for highlighting interesting events

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

Successfully merging this pull request may close these issues.

2 participants