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Contact angle observable reimplemented
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* implementation of instantaneous contact angles and other geometrical
  parameters
* implementation of ellipsoidal linear and nonlinear fitting, with
  resolution of contact line location and contact angle function
* 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
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Amal Kanta Giri authored and Marcello-Sega committed Jun 1, 2024
1 parent e30e36d commit de2ce8f
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2 changes: 1 addition & 1 deletion pytim/observables/__init__.py
Original file line number Diff line number Diff line change
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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
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