Skip to content

Commit

Permalink
Contact angle observable reimplemented
Browse files Browse the repository at this point in the history
* implementation of instantaneous contact angles and other geometrical
  parameters
* new linear least squares and nonlinear fitting of ellipse, with RMSD
  tested to be lower than the fit to a circumference
* ellipticity constraint imposed for linear and nonlinear fit
* new procedure to remove automatically the liquid/solid interface atoms
  and obtain the liquid/vapur interface
* more consistent user interface
  • Loading branch information
Amal Kanta Giri authored and Marcello-Sega committed Feb 6, 2024
1 parent 659a1cc commit f8a51ee
Show file tree
Hide file tree
Showing 2 changed files with 599 additions and 468 deletions.
2 changes: 1 addition & 1 deletion pytim/observables/__init__.py
Original file line number Diff line number Diff line change
Expand Up @@ -7,7 +7,7 @@
from MDAnalysis.core.groups import Atom, AtomGroup, Residue, ResidueGroup

from .observable import Observable
from .contactangle import ContactAngleGitim, ContactAngleGibbs
from .contactangle import ContactAngle
from .basic_observables import Position, RelativePosition, Velocity, Force
from .basic_observables import Number, Mass, Charge, NumberOfResidues
from .basic_observables import Distance
Expand Down
Loading

0 comments on commit f8a51ee

Please sign in to comment.