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 (sandbox code) for trajectory smoothing #795

Merged
merged 1 commit into from May 1, 2019
Merged

ADD (sandbox code) for trajectory smoothing #795

merged 1 commit into from May 1, 2019

Conversation

hainm
Copy link
Collaborator

@hainm hainm commented May 1, 2019

Related case: #740

smooth

Code example:

import nglview as nv
from nglview.sandbox.interpolate import smooth
import pytraj as pt

traj = pt.datafiles.load_trpcage()[:]
traj.superpose()
traj_smoothed = traj.copy()
traj_smoothed.xyz = smooth(traj_smoothed.xyz, method='savgol_filter', window_length=11, polyorder=3)
traj.translate('x 20')
traj_smoothed3 = traj.copy()
traj_smoothed3.xyz = smooth(traj_smoothed3.xyz)
traj.translate('x 20')

kwargs = {'default_representation': False}
view = nv.NGLWidget()

c0 = view.add_trajectory(nv.PyTrajTrajectory(traj), **kwargs)
c0.add_ball_and_stick('backbone or TRP')

c1 = view.add_trajectory(nv.PyTrajTrajectory(traj_smoothed), **kwargs)
c1.add_ball_and_stick('backbone or TRP')

c3 = view.add_trajectory(nv.PyTrajTrajectory(traj_smoothed3), **kwargs)
c3.add_ball_and_stick('backbone or TRP')

view.control.orient([28.27254663341445,
 0,
 3.409084934332838,
 0,
 0,
 28.477337537559414,
 0,
 0,
 -3.409084934332838,
 0,
 28.27254663341445,
 0,
 -21.208489890749334,
 -0.23829763922190267,
 0,
 1])

view.camera = 'orthographic'
view

@hainm
Copy link
Collaborator Author

hainm commented May 1, 2019

membrane2

@hainm hainm merged commit 8a245f8 into master May 1, 2019
@hainm hainm deleted the smooth branch May 1, 2019 03:49
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.

None yet

1 participant